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Sample records for orthorhombic dymno3 single

  1. Size-dependent structure and magnetic properties of DyMnO3 nanoparticles

    International Nuclear Information System (INIS)

    Cai, Xuan; Shi, Lei; Zhou, Shiming; Zhao, Jiyin; Guo, Yuqiao; Wang, Cailin

    2014-01-01

    The structure and magnetic properties of orthorhombic DyMnO 3 nanoparticles with different particle sizes are investigated in this paper. With decreasing particle size, all the lattice parameters a, b, and c gradually decrease, whereas the orthorhombic distortion increases. Magnetic measurements reveal that the antiferromagnetic interaction of Mn ions is weakened due to the decrease in Mn-O-Mn bond angle. Above a critical field H*, DyMnO 3 undergoes a field-induced metamagnetic transition at 4 K, which is related to the spin reversal of Dy moments. The critical field H* increases monotonically with size reduction, indicating an enhancement of the antiferromagnetic interaction of Dy ions due to the decreased distance between rare earth ions. The magnetization at 4 K and 5 T, i.e., M(4 K, 5 T) shows a non-monotonic variation with particle size d, i.e., M(4 K, 5 T) initially increases with size reduction but decreases again for d < 68 nm. A modified core-shell model, in which the ferromagnetic ordering (Dy magnetic structure) and antiferromagnetic ordering (Mn magnetic structure) coexist in the core, is proposed to explain this behavior.

  2. Polarization enhancement and ferroelectric switching enabled by interacting magnetic structures in DyMnO3 thin films

    KAUST Repository

    Lu, Chengliang; Dong, Shuai; Xia, Zhengcai; Luo, Hui; Yan, Zhibo; Wang, Haowen; Tian, Zhaoming; Yuan, Songliu; Wu, Tao; Liu, Junming

    2013-01-01

    magnetically induced electric polarization and its remarkable response to magnetic field (an enhancement of ?800% upon a field of 2 Tesla at 2 K) in DyMnO3 thin films grown on Nb-SrTiO3 substrates. Accompanying with the large polarization enhancement

  3. Continuous Magnetoelectric Control in Multiferroic DyMnO3 Films with Twin-like Domains

    Science.gov (United States)

    Lu, Chengliang; Deniz, Hakan; Li, Xiang; Liu, Jun-Ming; Cheong, Sang-Wook

    2016-02-01

    The magnetic control of ferroelectric polarization is currently a central topic in the multiferroic researches, owing to the related gigantic magnetoelectric coupling and fascinating physics. Although a bunch of novel magnetoelectric effect have been discovered in multiferroics of magnetic origin, the manipulation of polarization was found to be fundamentally determined by the microscopic origin in a certain multiferroic phase, hindering the development of unusual magnetoelectric control. Here, we report emergent magnetoelectric control in DyMnO3/Nb:SrTiO3 (001) films showing twin-like domain structure. Our results demonstrate interesting magnetically induced partial switch of polarization due to the coexistence of polarizations along both the a-axis and c-axis enabled by the twin-like domain structure in DyMnO3 films, despite the polarization-switch was conventionally believed to be a one-step event in the bulk counterpart. Moreover, a continuous and periodic control of macroscopic polarization by an in-plane rotating magnetic field is evidenced in the thin films. This distinctive magnetic manipulation of polarization is the consequence of the cooperative action of the twin-like domains and the dual magnetic origin of polarization, which promises additional applications using the magnetic control of ferroelectricity.

  4. Polarization enhancement and ferroelectric switching enabled by interacting magnetic structures in DyMnO3 thin films

    KAUST Repository

    Lu, Chengliang

    2013-12-02

    The mutual controls of ferroelectricity and magnetism are stepping towards practical applications proposed for quite a few promising devices in which multiferroic thin films are involved. Although ferroelectricity stemming from specific spiral spin ordering has been reported in highly distorted bulk perovskite manganites, the existence of magnetically induced ferroelectricity in the corresponding thin films remains an unresolved issue, which unfortunately halts this step. In this work, we report magnetically induced electric polarization and its remarkable response to magnetic field (an enhancement of ?800% upon a field of 2 Tesla at 2 K) in DyMnO3 thin films grown on Nb-SrTiO3 substrates. Accompanying with the large polarization enhancement, the ferroelectric coercivity corresponding to the magnetic chirality switching field is significantly increased. A picture based on coupled multicomponent magnetic structures is proposed to understand these features. Moreover, different magnetic anisotropy related to strain-suppressed GdFeO 3-type distortion and Jahn-Teller effect is identified in the films.

  5. Crystalline structure and electrical properties of Dy1-XCaXMnO3 solid solution

    Directory of Open Access Journals (Sweden)

    Durán, P.

    2002-12-01

    Full Text Available Solid solutions corresponding to the Dy1-xCaXMnO3 system, x=0.0 to 0.60 have been studied. The powders were prepared by solid state reaction of the corresponding oxides and carbonates. Sintered bodies were obtained by firing between 1250 and 1450ºC. All the compositions showed single-phased perovskite-type structure with orthorhombic symmetry and Space Group Pbnm. Increase of the CaO content leads to a monotonic decrease of the orthorhombicity factor b/a with the Ca2+ concentration up to x=0.60. All the solid solutions crystallised with the same O’-type orthorhombic perovskite structure such as pure DyMnO3. Electrical measurements have shown semiconducting behaviour for all the solid solutions. The room temperature conductivity increases monotonically with the CaO content. The 60/40 Ca/Dy composition showed a high value of the electrical conductivity and a correlative very low value of the activation energy. Thermally activated small polaron hopping mechanism controls the conductivity of these perovskite ceramics.Se han estudiado soluciones sólidas correspondientes al sistema Dy1-xCaxMnO3, x=0.0 a 0.60. Los polvos cerámicos fueron preparados por reacción en estado sólido de los correspondientes óxidos y carbonatos. Los materiales cerámicos se obtuvieron por sinterización entre 1250º y 1450ºC. Todas las composiciones fueron monofásicas y mostraron una estructura tipo perovskita, con simetría ortorrómbica y Grupo Espacial Pbnm. El aumento del contenido en CaO llevó a una disminución monótona del factor de ortorrombicidad, b/a. Todas las soluciones sólidas cristalizaron con el mismo tipo de estructura perovskita ortorrómbica O’, como la del compuesto puro DyMnO3. Las medidas eléctricas mostraron comportamiento semiconductor en todas las soluciones sólidas. La conductividad a temperatura ambiente aumenta monótonamente con el contenido de CaO. La composición 60/40 mostró un elevado valor de conductividad y un correlativo

  6. Orthorhombic Ti2O3: A Polymorph-Dependent Narrow-Bandgap Ferromagnetic Oxide

    KAUST Repository

    Li, Yangyang

    2017-12-16

    Magnetic semiconductors are highly sought in spintronics, which allow not only the control of charge carriers like in traditional electronics, but also the control of spin states. However, almost all known magnetic semiconductors are featured with bandgaps larger than 1 eV, which limits their applications in long-wavelength regimes. In this work, the discovery of orthorhombic-structured Ti2O3 films is reported as a unique narrow-bandgap (≈0.1 eV) ferromagnetic oxide semiconductor. In contrast, the well-known corundum-structured Ti2O3 polymorph has an antiferromagnetic ground state. This comprehensive study on epitaxial Ti2O3 thin films reveals strong correlations between structure, electrical, and magnetic properties. The new orthorhombic Ti2O3 polymorph is found to be n-type with a very high electron concentration, while the bulk-type trigonal-structured Ti2O3 is p-type. More interestingly, in contrast to the antiferromagnetic ground state of trigonal bulk Ti2O3, unexpected ferromagnetism with a transition temperature well above room temperature is observed in the orthorhombic Ti2O3, which is confirmed by X-ray magnetic circular dichroism measurements. Using first-principles calculations, the ferromagnetism is attributed to a particular type of oxygen vacancies in the orthorhombic Ti2O3. The room-temperature ferromagnetism observed in orthorhombic-structured Ti2O3, demonstrates a new route toward controlling magnetism in epitaxial oxide films through selective stabilization of polymorph phases.

  7. Orthorhombic Ti2O3: A Polymorph-Dependent Narrow-Bandgap Ferromagnetic Oxide

    KAUST Repository

    Li, Yangyang; Weng, Yakui; Yin, Xinmao; Yu, Xiaojiang; Sarath Kumar, S. R.; Wehbe, Nimer; Wu, Haijun; Alshareef, Husam N.; Pennycook, Stephen J.; Breese, Mark B. H.; Chen, Jingsheng; Dong, Shuai; Wu, Tao

    2017-01-01

    Magnetic semiconductors are highly sought in spintronics, which allow not only the control of charge carriers like in traditional electronics, but also the control of spin states. However, almost all known magnetic semiconductors are featured with bandgaps larger than 1 eV, which limits their applications in long-wavelength regimes. In this work, the discovery of orthorhombic-structured Ti2O3 films is reported as a unique narrow-bandgap (≈0.1 eV) ferromagnetic oxide semiconductor. In contrast, the well-known corundum-structured Ti2O3 polymorph has an antiferromagnetic ground state. This comprehensive study on epitaxial Ti2O3 thin films reveals strong correlations between structure, electrical, and magnetic properties. The new orthorhombic Ti2O3 polymorph is found to be n-type with a very high electron concentration, while the bulk-type trigonal-structured Ti2O3 is p-type. More interestingly, in contrast to the antiferromagnetic ground state of trigonal bulk Ti2O3, unexpected ferromagnetism with a transition temperature well above room temperature is observed in the orthorhombic Ti2O3, which is confirmed by X-ray magnetic circular dichroism measurements. Using first-principles calculations, the ferromagnetism is attributed to a particular type of oxygen vacancies in the orthorhombic Ti2O3. The room-temperature ferromagnetism observed in orthorhombic-structured Ti2O3, demonstrates a new route toward controlling magnetism in epitaxial oxide films through selective stabilization of polymorph phases.

  8. Magnetic, electric and electron magnetic resonance properties of orthorhombic self-doped La1-xMnO3 single crystals

    International Nuclear Information System (INIS)

    Markovich, V; Fita, I; Shames, A I; Puzniak, R; Rozenberg, E; Yuzhelevski, Ya; Mogilyansky, D; Wisniewski, A; Mukovskii, Ya M; Gorodetsky, G

    2003-01-01

    The effect of lanthanum deficiency on structural, magnetic, transport, and electron magnetic resonance (EMR) properties has been studied in a series of La 1-x MnO 3 (x = 0.01, 0.05, 0.11, 0.13) single crystals. The x-ray diffraction study results for the crystals were found to be compatible with a single phase of orthorhombic symmetry. The magnetization curves exhibit weak ferromagnetism for all samples below 138 K. It was found that both the spontaneous magnetization and the coercive field increase linearly with x. The pressure coefficient dT N /dP decreases linearly with self-doping, from a value of 0.68 K kbar -1 for La 0.99 MnO 3 to 0.33 K kbar -1 for La 0.87 MnO 3 . The resistivity of low-doped La 0.99 MnO 3 crystal is of semiconducting character, while that of La 0.87 MnO 3 depends weakly on temperature between 180 and 210 K. It was found that the magnetic and transport properties of the self-doped compounds may be attributed to a phase separation involving an antiferromagnetic matrix and ferromagnetic clusters. The latter phases as well as their paramagnetic precursors have been directly observed by means of EMR

  9. Study of crystal-field excitations and Raman active phonons in o-DyMnO3

    International Nuclear Information System (INIS)

    Jandl, S.; Mansouri, S.; Mukhin, A.A.; Yu Ivanov, V.; Balbashov, A.; Gospodino, M.M.; Nekvasil, V.; Orlita, M.

    2011-01-01

    In DyMnO 3 orthorhombic single crystals, the weak Raman active phonon softening below T=100 K is correlated with the study of infrared active Dy 3+ CF excitations as a function of temperature and under applied magnetic field. We detect five H 13/2 CF transitions that we predict with appropriate CF Hamiltonian and we confirm that the magnetic easy axis lies in the ab plane. While the CF energy level shifts below T=100 K reflect different displacements of the oxygen ions that contribute to the phonon softening, lifting of the ground state Kramers doublet degeneracy (∼30 cm -1 ) is observed below T N =39 K due to the anisotropic Mn 3+ -Dy 3+ interaction, which could be responsible for the stability of the bc-cycloid ferroelectric phase. - Research highlights: → Origin of Raman active phonon softening in the multiferroic o-DyMnO 3 . → A crystal-field study under magnetic field of Dy 3+ in o-DyMnO 3 . → Location of the magnetic easy axis in o-DyMnO 3 . → Lifting of Kramers doublet degeneracy in o-DyMnO 3 .

  10. First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3

    International Nuclear Information System (INIS)

    Mei Zhigang; Shang Shunli; Wang Yi; Liu Zikui

    2010-01-01

    The structural and elastic properties of BiMnO 3 with monoclinic (C 2/c) and orthorhombic (Pnma) ferromagnetic (FM) structures have been studied by first-principles calculations within LDA + U and GGA + U approaches. The equilibrium volumes and bulk moduli of BiMnO 3 phases are evaluated by equation of state (EOS) fittings, and the bulk properties predicted by LDA + U calculations are in better agreement with experiment. The orthorhombic phase is found to be more stable than the monoclinic phase at ambient pressure. A monoclinic to monoclinic phase transition is predicted to occur at a pressure of about 10 GPa, which is ascribed to magnetism versus volume instability of monoclinic BiMnO 3 . The single-crystal elastic stiffness constants c ij s of the monoclinic and orthorhombic phases are investigated using the stress-strain method. The c 46 of the monoclinic phase is predicted to be negative. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus, bulk modulus-shear modulus ratio, Poisson's ratio, and elastic anisotropy ratio are determined based on the calculated elastic constants. The presently predicted phase transition and elastic properties open new directions for investigation of the phase transitions in BiMnO 3 , and provide helpful guidance for the future elastic constant measurements.

  11. 3D elastic-orthorhombic anisotropic full-waveform inversion: Application to field OBC data

    KAUST Repository

    Oh, Juwon; Alkhalifah, Tariq Ali

    2016-01-01

    For the purpose of extracting higher resolution information from a 3D field data set, we apply a 3D elastic orthorhombic (ORT) anisotropic full waveform inversion (FWI) to hopefully better represent the physics of the Earth. We utilize what we consider as the optimal parameterization for surface acquired seismic data over a potentially orthorhombic media. This parameterization admits the possibility of incorporating a hierarchical implementation moving from higher anisotropy symmetry to lower ones. From the analysis of the radiation pattern of this new parameterization, we focus the inversion of the 3D data on the parameters that may have imprint on the data with minimal tradeoff, and as a result we invert for the horizontal P-wave velocity model, an ε1 model, its orthorhombic deviation, and the shear wave velocity. The inverted higher resolution models provide reasonable insights of the medium.

  12. 3D elastic-orthorhombic anisotropic full-waveform inversion: Application to field OBC data

    KAUST Repository

    Oh, Juwon

    2016-09-06

    For the purpose of extracting higher resolution information from a 3D field data set, we apply a 3D elastic orthorhombic (ORT) anisotropic full waveform inversion (FWI) to hopefully better represent the physics of the Earth. We utilize what we consider as the optimal parameterization for surface acquired seismic data over a potentially orthorhombic media. This parameterization admits the possibility of incorporating a hierarchical implementation moving from higher anisotropy symmetry to lower ones. From the analysis of the radiation pattern of this new parameterization, we focus the inversion of the 3D data on the parameters that may have imprint on the data with minimal tradeoff, and as a result we invert for the horizontal P-wave velocity model, an ε1 model, its orthorhombic deviation, and the shear wave velocity. The inverted higher resolution models provide reasonable insights of the medium.

  13. Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

    Science.gov (United States)

    Bhandari, Churna; Lambrecht, Walter R. L.

    2018-06-01

    While the tetragonal antiferro-electrically distorted (AFD) phase with space group I 4 / mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is found to have slightly lower energy than the I 4 / mcm phase in spite of the fact that its parent, in-phase tilted P 4 / mbm phase is not found to occur. Our calculated enthalpies of formation show that the I 4 / mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I 4 / mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.

  14. Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

    KAUST Repository

    Kirchheim, A. P.; Fernà ndez-Altable, V.; Monteiro, P. J. M.; Dal Molin, D. C. C.; Casanova, I.

    2009-01-01

    Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

  15. Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

    KAUST Repository

    Kirchheim, A. P.

    2009-02-26

    Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

  16. Crystallographic Investigations into Properties of Acentric Hybrid Perovskite Single Crystals NH(CH3)3SnX3(X = Cl, Br)

    KAUST Repository

    Dang, Yangyang

    2016-10-11

    The hybrid perovskites with special optoelectronic properties have attracted more attention to the scientific and industrial applications. However, because of the toxicity and instability of lead complexes, there is interest in finding a nontoxic substitute for the lead in the halides perovskites and solving the ambiguous crystal structures and phase transition of NH(CH3)3SnX3 (X = Cl, Br). Here, we report the bulk crystal growths and different crystal morphologies of orthorhombic hybrid perovskites NH(CH3)3SnX3 (X = Cl, Br) in an ambient atmosphere by bottom-seeded solution growth (BSSG) method. More importantly, detailed structural determination and refinements, phase transition, band gap, band structure calculations, nonlinear optical (NLO) properties, XPS, thermal properties, and stability of NH(CH3)3SnX3 (X = Cl, Br) single crystals are demonstrated. NH(CH3)3SnCl3 single crystal undergoes reversible structural transformation from orthorhombic space group Cmc21 (no. 36) to monoclinic space group Cc (no. 9) and NH(CH3)3SnBr3 belongs to the orthorhombic space group Pna21 (no. 33) by DSC, single-crystal X-ray diffraction and temperature-dependent SHG measurements, which clarify the former results. These results should pave the way for further studies of these materials in optoelectronics.

  17. Study on orthorhombic parameters for 3D elastic full waveform inversion

    KAUST Repository

    Oh, Juwon

    2015-08-21

    For a better understanding of the influence of the parameterizations on the multi-parameter full waveform inversion (FWI) for 3D elastic orthorhombic media, we analyze the virtual sources for each cij parameter. Because the virtual sources for cij parameters can be regarded as bases of the virtual sources for other parameterizations, the insights developed here explains many of the scattering phenomena of the different parameters. The resulting radiation patterns provide insights on which parameter set is the best in the multi-parameter FWI for 3D elastic orthorhombic media. In this study, we analyze the virtual source for each cij parameter as a linear combination of several moment tensors. After that, we analyze the strain fields deformed by incident waves as momenta of the virtual source and their influences on sensitivity kernels of each cij parameter.

  18. Study on orthorhombic parameters for 3D elastic full waveform inversion

    KAUST Repository

    Oh, Juwon; Alkhalifah, Tariq Ali

    2015-01-01

    For a better understanding of the influence of the parameterizations on the multi-parameter full waveform inversion (FWI) for 3D elastic orthorhombic media, we analyze the virtual sources for each cij parameter. Because the virtual sources for cij parameters can be regarded as bases of the virtual sources for other parameterizations, the insights developed here explains many of the scattering phenomena of the different parameters. The resulting radiation patterns provide insights on which parameter set is the best in the multi-parameter FWI for 3D elastic orthorhombic media. In this study, we analyze the virtual source for each cij parameter as a linear combination of several moment tensors. After that, we analyze the strain fields deformed by incident waves as momenta of the virtual source and their influences on sensitivity kernels of each cij parameter.

  19. First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

    Science.gov (United States)

    Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

    2018-03-01

    The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

  20. Twinning induced by the rhombohedral to orthorhombic phase transition in lanthanum gallate (LaGaO3)

    Science.gov (United States)

    Wang, W. L.; Lu, H. Y.

    2006-10-01

    Phase-transformation-induced twins in pressureless-sintered lanthanum gallate (LaGaO3) ceramics have been analysed using the transmission electron microscopy (TEM). Twins are induced by solid state phase transformation upon cooling from the rhombohedral (r, Rbar{3}c) to orthorhombic ( o, Pnma) symmetry at ˜145°C. Three types of transformation twins {101} o , {121} o , and {123} o were found in grains containing multiple domains that represent orientation variants. Three orthorhombic orientation variants were distinguished from the transformation domains converged into a triple junction. These twins are the reflection type as confirmed by tilting experiment in the microscope. Although not related by group-subgroup relation, the transformation twins generated by phase transition from rhombohedral to orthorhombic are consistent with those derived from taking cubic Pm {bar {3}}m aristotype of the lowest common supergroup symmetry as an intermediate metastable structure. The r→ o phase transition of first order in nature may have occurred by a diffusionless, martensitic-type or discontinuous nucleation and growth mechanism.

  1. Orthorhombic MoO{sub 3} nanobelts based NO{sub 2} gas sensor

    Energy Technology Data Exchange (ETDEWEB)

    Mane, A.A. [Thin Film Nanomaterials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India); General Science and Humanities Department, Sant Gajanan Maharaj College of Engineering, Mahagaon, 416 503 (India); Moholkar, A.V., E-mail: avmoholkar@gmail.com [Thin Film Nanomaterials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India)

    2017-05-31

    Highlights: • The effect of thickness on physicochemical and NO{sub 2} gas sensing properties of sprayed MoO{sub 3} nanobelts has been reported. • The sprayed MoO{sub 3} nanobelts show the NO{sub 2} gas response of 68% for 100 ppm concentration at an operating temperature of 200 °C. • The lower detection limit of MoO{sub 3} nanobelts based NO{sub 2} sensor is found to be half of the IDLH value (20 ppm). - Abstract: Molybdenum trioxide (MoO{sub 3}) nanobelts have been deposited onto the glass substrates using chemical spray pyrolysis (CSP) deposition method. The XRD patterns reveal that films are polycrystalline having an orthorhombic crystal structure. Raman spectra confirm that the films are orthorhombic in phase. The XPS study shows the presence of two well resolved spectral lines of Mo-3d core levels appearing at the binding energy values of 232.82 eV and 235.95 eV corresponding to Mo-3d{sub 5/2} and Mo-3d{sub 3/2}, respectively. These binding energy values are assigned to Mo{sup 6+} oxidation state of fully oxidized MoO{sub 3}. The FE-SEM micrographs show the formation of nanobelts-like morphology. The AFM micrographs reveal that the RMS surface roughness increases from 16.5 nm to 17.5 nm with increase in film thickness from 470 nm to 612 nm and then decreases to 16 nm for 633 nm film thickness. The band gap energy is found to be decreased from 3.40 eV to 3.38 eV. To understand the electronic transport phenomenon in MoO{sub 3} thin films, dielectric properties are studied. For 612 nm film thickness, the highest NO{sub 2} gas response of 68% is obtained at an operating temperature of 200 °C for 100 ppm concentration with response and recovery times of 15 s and 150 s, respectively. The lower detection limit is found to be 10 ppm which is half of the immediately dangerous to life or health (IDLH) value of 20 ppm. Finally, NO{sub 2} gas sensing mechanism in an orthorhombic MoO{sub 3} crystal structure is discussed in detail.

  2. 3D Orthorhombic Elastic Wave Propagation Pre-Test Simulation of SPE DAG-1 Test

    Science.gov (United States)

    Jensen, R. P.; Preston, L. A.

    2017-12-01

    A more realistic representation of many geologic media can be characterized as a dense system of vertically-aligned microfractures superimposed on a finely-layered horizontal geology found in shallow crustal rocks. This seismic anisotropy representation lends itself to being modeled as an orthorhombic elastic medium comprising three mutually orthogonal symmetry planes containing nine independent moduli. These moduli can be determined by observing (or prescribing) nine independent P-wave and S-wave phase speeds along different propagation directions. We have developed an explicit time-domain finite-difference (FD) algorithm for simulating 3D elastic wave propagation in a heterogeneous orthorhombic medium. The components of the particle velocity vector and the stress tensor are governed by a set of nine, coupled, first-order, linear, partial differential equations (PDEs) called the velocity-stress system. All time and space derivatives are discretized with centered and staggered FD operators possessing second- and fourth-order numerical accuracy, respectively. Additionally, we have implemented novel perfectly matched layer (PML) absorbing boundary conditions, specifically designed for orthorhombic media, to effectively suppress grid boundary reflections. In support of the Source Physics Experiment (SPE) Phase II, a series of underground chemical explosions at the Nevada National Security Site, the code has been used to perform pre-test estimates of the Dry Alluvium Geology - Experiment 1 (DAG-1). Based on literature searches, realistic geologic structure and values for orthorhombic P-wave and S-wave speeds have been estimated. Results and predictions from the simulations are presented.

  3. Orthorhombic-orthorhombic phase transitions in Nd2NiO4+δ (0.067≤δ≤0.224)

    International Nuclear Information System (INIS)

    Ishikawa, Kenji; Metoki, Kenji; Miyamoto, Hiroshi

    2009-01-01

    Variation of the phases of Nd 2 NiO 4+δ with the excess oxygen concentration δ has been examined at room temperature in the range 0.067≤δ≤0.224 using the X-ray powder diffraction technique. The phases observed at room temperature are orthorhombic-I (0.21 2 NiO 4+δ with the excess oxygen concentration. O I : orthorhombic-I; O II : orthorhombic-II; O IV : orthorhombic-IV; T I : quasi-tetragonal-I.

  4. Microstructural, Raman and XPS properties of single-crystalline Bi3.15Nd0.85Ti3O12 nanorods

    International Nuclear Information System (INIS)

    Hu Zhenglong; Gu Haoshuang; Hu Yongming; Zou Yanan; Zhou Di

    2009-01-01

    Bi 3.15 Nd 0.85 Ti 3 O 12 (BNT) nanorods were successfully synthesized first time by hydrothermal method. The nanorods are uniform along their length, and are composed of single-crystalline BNT with orthorhombic structure. The diameters of BNT nanorods are about 30-120 nm and growth along the [1 0 4] direction, which are promising candidate for nanoscale ferroelectric sensors. Ten Raman active modes were observed for orthorhombic phase BNT nanorods, which are overdamped and highly shifted compare to that of Bi 4 Ti 3 O 12 (BIT) powders. The chemical composition of the samples and the valence states of elements were determined by X-ray photoelectron spectroscopy

  5. Effective orthorhombic anisotropic models for wavefield extrapolation

    KAUST Repository

    Ibanez-Jacome, W.

    2014-07-18

    Wavefield extrapolation in orthorhombic anisotropic media incorporates complicated but realistic models to reproduce wave propagation phenomena in the Earth\\'s subsurface. Compared with the representations used for simpler symmetries, such as transversely isotropic or isotropic, orthorhombic models require an extended and more elaborated formulation that also involves more expensive computational processes. The acoustic assumption yields more efficient description of the orthorhombic wave equation that also provides a simplified representation for the orthorhombic dispersion relation. However, such representation is hampered by the sixth-order nature of the acoustic wave equation, as it also encompasses the contribution of shear waves. To reduce the computational cost of wavefield extrapolation in such media, we generate effective isotropic inhomogeneous models that are capable of reproducing the firstarrival kinematic aspects of the orthorhombic wavefield. First, in order to compute traveltimes in vertical orthorhombic media, we develop a stable, efficient and accurate algorithm based on the fast marching method. The derived orthorhombic acoustic dispersion relation, unlike the isotropic or transversely isotropic ones, is represented by a sixth order polynomial equation with the fastest solution corresponding to outgoing P waves in acoustic media. The effective velocity models are then computed by evaluating the traveltime gradients of the orthorhombic traveltime solution, and using them to explicitly evaluate the corresponding inhomogeneous isotropic velocity field. The inverted effective velocity fields are source dependent and produce equivalent first-arrival kinematic descriptions of wave propagation in orthorhombic media. We extrapolate wavefields in these isotropic effective velocity models using the more efficient isotropic operator, and the results compare well, especially kinematically, with those obtained from the more expensive anisotropic extrapolator.

  6. Effective orthorhombic anisotropic models for wavefield extrapolation

    KAUST Repository

    Ibanez-Jacome, W.; Alkhalifah, Tariq Ali; Waheed, Umair bin

    2014-01-01

    Wavefield extrapolation in orthorhombic anisotropic media incorporates complicated but realistic models to reproduce wave propagation phenomena in the Earth's subsurface. Compared with the representations used for simpler symmetries, such as transversely isotropic or isotropic, orthorhombic models require an extended and more elaborated formulation that also involves more expensive computational processes. The acoustic assumption yields more efficient description of the orthorhombic wave equation that also provides a simplified representation for the orthorhombic dispersion relation. However, such representation is hampered by the sixth-order nature of the acoustic wave equation, as it also encompasses the contribution of shear waves. To reduce the computational cost of wavefield extrapolation in such media, we generate effective isotropic inhomogeneous models that are capable of reproducing the firstarrival kinematic aspects of the orthorhombic wavefield. First, in order to compute traveltimes in vertical orthorhombic media, we develop a stable, efficient and accurate algorithm based on the fast marching method. The derived orthorhombic acoustic dispersion relation, unlike the isotropic or transversely isotropic ones, is represented by a sixth order polynomial equation with the fastest solution corresponding to outgoing P waves in acoustic media. The effective velocity models are then computed by evaluating the traveltime gradients of the orthorhombic traveltime solution, and using them to explicitly evaluate the corresponding inhomogeneous isotropic velocity field. The inverted effective velocity fields are source dependent and produce equivalent first-arrival kinematic descriptions of wave propagation in orthorhombic media. We extrapolate wavefields in these isotropic effective velocity models using the more efficient isotropic operator, and the results compare well, especially kinematically, with those obtained from the more expensive anisotropic extrapolator.

  7. Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study

    Science.gov (United States)

    Potočnik, Anton; Manini, Nicola; Komelj, Matej; Tosatti, Erio; Arčon, Denis

    2012-08-01

    We study the electronic structure and magnetic interactions in methylamine-intercalated orthorhombic alkali-doped fullerene (CH3NH2)K3C60 within the density functional theory. As in the simpler ammonia intercalated compound (NH3)K3C60, the orthorhombic crystal-field anisotropy Δ lifts the t1u triple degeneracy at the Γ point and drives the system deep into the Mott-insulating phase. However, the computed Δ and conduction electron bandwidth W cannot alone account for the abnormally low experimental Néel temperature, TN=11 K, of the methylamine compound, compared to the much higher value TN=40 K of the ammonia one. Significant interactions between CH3NH2 and C603- are responsible for the stabilization of particular fullerene-cage distortions and the ensuing low-spin S=1/2 state. These interactions also seem to affect the magnetic properties, as interfullerene exchange interactions depend on the relative orientation of deformations of neighboring C603- molecules. For the ferro-orientational order of CH3NH2-K+ groups we find an apparent reduced dimensionality in magnetic exchange interactions, which may explain the suppressed Néel temperature. The disorder in exchange interactions caused by orientational disorder of CH3NH2-K+ groups could further contribute to this suppression.

  8. Pb(Zn1/3Nb2/3O3–PbTiO3 single crystal and device development

    Directory of Open Access Journals (Sweden)

    L. C. Lim

    2014-01-01

    Full Text Available This paper describes recent device developments with relaxor ferroelectric Pb(Zn1/3Nb2/3O3–PbTiO3 (PZN–PT single crystals carried out at Microfine Materials Technologies Pte. Ltd, Singapore. Promising [011]-poled transverse cuts of PZN–PT single crystals and the results on the effect of electric field and axial compressive stress on the rhombohedral-to-orthorhombic (R–O phase transformation behavior of such cuts are presented and discussed. The single crystal devices described include a compact low-frequency broadband power-efficient underwater tonpilz projector, high sensitivity shear accelerometers and acoustic vector sensors (AVS. The unique characteristics offered by these PZN–PT single crystal devices are highlighted, which serve as examples of new-generation piezoelectric devices and systems for a wide range of demanding applications.

  9. Parameterization analysis and inversion for orthorhombic media

    KAUST Repository

    Masmoudi, Nabil

    2018-05-01

    Accounting for azimuthal anisotropy is necessary for the processing and inversion of wide-azimuth and wide-aperture seismic data because wave speeds naturally depend on the wave propagation direction. Orthorhombic anisotropy is considered the most effective anisotropic model that approximates the azimuthal anisotropy we observe in seismic data. In the framework of full wave form inversion (FWI), the large number of parameters describing orthorhombic media exerts a considerable trade-off and increases the non-linearity of the inversion problem. Choosing a suitable parameterization for the model, and identifying which parameters in that parameterization could be well resolved, are essential to a successful inversion. In this thesis, I derive the radiation patterns for different acoustic orthorhombic parameterization. Analyzing the angular dependence of the scattering of the parameters of different parameterizations starting with the conventionally used notation, I assess the potential trade-off between the parameters and the resolution in describing the data and inverting for the parameters. In order to build practical inversion strategies, I suggest new parameters (called deviation parameters) for a new parameterization style in orthorhombic media. The novel parameters denoted ∈d, ƞd and δd are dimensionless and represent a measure of deviation between the vertical planes in orthorhombic anisotropy. The main feature of the deviation parameters consists of keeping the scattering of the vertical transversely isotropic (VTI) parameters stationary with azimuth. Using these scattering features, we can condition FWI to invert for the parameters which the data are sensitive to, at different stages, scales, and locations in the model. With this parameterization, the data are mainly sensitive to the scattering of 3 parameters (out of six that describe an acoustic orthorhombic medium): the horizontal velocity in the x1 direction, ∈1 which provides scattering mainly near

  10. Orthorhombic strontium titanate in BaTiO sub 3 -SrTiO sub 3 superlattices

    CERN Document Server

    Rios, S; Jiang, A Q; Scott, J F; Lü, H; Chen, Z

    2003-01-01

    It has been suggested by several authors that SrTiO sub 3 layers in SrTiO sub 3 -BaTiO sub 3 superlattices should be tetragonal and ferroelectric at ambient temperatures, like the BaTiO sub 3 layers, rather than cubic, as in bulk SrTiO sub 3 , and that free-energy minimization requires continuity of the polarization direction. A recent ab initio calculation constrained solutions to this structure. Surprisingly, our x-ray study shows that the SrTiO sub 3 layers are orthorhombic with 0.03% in-plane strain, with the BaTiO sub 3 c-axis matching the SrTiO sub 3 a- and b-axis better than the c-axis; strain energy overcomes the cost in electrostatic energy. (letter to the editor)

  11. Effective Orthorhombic Anisotropic Models for Wave field Extrapolation

    KAUST Repository

    Ibanez Jacome, Wilson

    2013-05-01

    Wavefield extrapolation in orthorhombic anisotropic media incorporates complicated but realistic models, to reproduce wave propagation phenomena in the Earth\\'s subsurface. Compared with the representations used for simpler symmetries, such as transversely isotropic or isotropic, orthorhombic models require an extended and more elaborated formulation that also involves more expensive computational processes. The acoustic assumption yields more efficient description of the orthorhombic wave equation that also provides a simplified representation for the orthorhombic dispersion relation. However, such representation is hampered by the sixth-order nature of the acoustic wave equation, as it also encompasses the contribution of shear waves. To reduce the computational cost of wavefield extrapolation in such media, I generate effective isotropic inhomogeneous models that are capable of reproducing the first-arrival kinematic aspects of the orthorhombic wavefield. First, in order to compute traveltimes in vertical orthorhombic media, I develop a stable, efficient and accurate algorithm based on the fast marching method. The derived orthorhombic acoustic dispersion relation, unlike the isotropic or transversely isotropic one, is represented by a sixth order polynomial equation that includes the fastest solution corresponding to outgoing P-waves in acoustic media. The effective velocity models are then computed by evaluating the traveltime gradients of the orthorhombic traveltime solution, which is done by explicitly solving the isotropic eikonal equation for the corresponding inhomogeneous isotropic velocity field. The inverted effective velocity fields are source dependent and produce equivalent first-arrival kinematic descriptions of wave propagation in orthorhombic media. I extrapolate wavefields in these isotropic effective velocity models using the more efficient isotropic operator, and the results compare well, especially kinematically, with those obtained from the

  12. Azimuthal Seismic Amplitude Variation with Offset and Azimuth Inversion in Weakly Anisotropic Media with Orthorhombic Symmetry

    Science.gov (United States)

    Pan, Xinpeng; Zhang, Guangzhi; Yin, Xingyao

    2018-01-01

    Seismic amplitude variation with offset and azimuth (AVOaz) inversion is well known as a popular and pragmatic tool utilized to estimate fracture parameters. A single set of vertical fractures aligned along a preferred horizontal direction embedded in a horizontally layered medium can be considered as an effective long-wavelength orthorhombic medium. Estimation of Thomsen's weak-anisotropy (WA) parameters and fracture weaknesses plays an important role in characterizing the orthorhombic anisotropy in a weakly anisotropic medium. Our goal is to demonstrate an orthorhombic anisotropic AVOaz inversion approach to describe the orthorhombic anisotropy utilizing the observable wide-azimuth seismic reflection data in a fractured reservoir with the assumption of orthorhombic symmetry. Combining Thomsen's WA theory and linear-slip model, we first derive a perturbation in stiffness matrix of a weakly anisotropic medium with orthorhombic symmetry under the assumption of small WA parameters and fracture weaknesses. Using the perturbation matrix and scattering function, we then derive an expression for linearized PP-wave reflection coefficient in terms of P- and S-wave moduli, density, Thomsen's WA parameters, and fracture weaknesses in such an orthorhombic medium, which avoids the complicated nonlinear relationship between the orthorhombic anisotropy and azimuthal seismic reflection data. Incorporating azimuthal seismic data and Bayesian inversion theory, the maximum a posteriori solutions of Thomsen's WA parameters and fracture weaknesses in a weakly anisotropic medium with orthorhombic symmetry are reasonably estimated with the constraints of Cauchy a priori probability distribution and smooth initial models of model parameters to enhance the inversion resolution and the nonlinear iteratively reweighted least squares strategy. The synthetic examples containing a moderate noise demonstrate the feasibility of the derived orthorhombic anisotropic AVOaz inversion method, and the

  13. Tetragonal to orthorhombic transformation in Mg-PSZ

    International Nuclear Information System (INIS)

    Liu, Z.W.; Spargo, A.E.C.; Hannink, R.H.J.; Drennan, J.

    1997-01-01

    The phase transformation from tetragonal to orthorhombic in MgO-partially-stabilized zirconia has been investigated by using high resolution transmission electron microscopy (HRTEM). Evidences are given to show that orthorhombic ZrO 2 frequently observed in transmission electron microscopy (TEM) thin foil studies was induced by dimpling and polishing during the specimen preparation. It was also found that the orthorhombic to monoclinic transformation was less sensitive to stress that the tetragonal to monoclinic transformation. 20 refs., 1 tab., 8 figs

  14. The dispersion of the polariton frequencies in orthorhombic KNbO3

    International Nuclear Information System (INIS)

    Claus, R.; Winter, F.X.

    1975-01-01

    The dispersion of the polariton frequencies in all of the three main planes of an orthorhombic crystal has been studied at the example KNbO 3 for the first time. In this case pure transverse polar modes of the species A 1 , B 1 and B 2 occur. The investigations have been carried out with Raman scattering. The experimental data have been compared with dispersion curves, which have been calculated numerically on the basis of the general theory of polaritons. In each one of the main planes the pure transverse modes of one symmetry species are independent from the direction as predicted. (orig.) [de

  15. Characterization of Orthorhombic α-MoO3 Microplates Produced by a Microwave Plasma Process

    International Nuclear Information System (INIS)

    Klinbumrung, A.; Thongtem, S.; Thongtem, T.; Thongtem, S.; Thongtem, T.

    2012-01-01

    Orthorhombic α-MoO 3 microplates were produced from (NH 4 ) 6 Mo 7 O 24 H 2 O solid powder by a 900 W microwave plasma for 40, 50, and 60?min. Phase, morphologies, and vibration modes were characterized by X-ray diffraction (XRD), selected area electron diffraction (SAED), scanning electron microscopy (SEM), and Raman and Fourier transform infrared (FTIR) spectroscopy. Sixty min processing resulted in the best crystallization of the α-MoO 3 phase, with photoluminescence (PL) in a wavelength range of 430-440 nm.

  16. HRTEM investigation of orthorhombic phase in Mg-PSZ

    International Nuclear Information System (INIS)

    Liu, Z.W.; Spargo, A.E.C.; Hannink, R.H.J.

    1997-01-01

    Tetragonal, orthorhombic and monoclinic phases are only slight distortions of the cubic structure. Due to minor differences in unit cell parameters it is difficult to distinguish these phases only by high resolution images. However, using high resolution transmission electron microscopy (HRTEM) observation in combination with image simulation and digital Fourier transformation of HRTEM images, it was found that one tetragonal precipitate can be transformed to several orthorhombic domains with different orientations in MgO-partially-stabilized zirconia (Mg-PSZ). The lattice correspondence between two adjacent orthorhombic domains is such that their b axes are parallel, while their a axes are perpendicular to each other. Also it was found that cubic ZrO 2 could be transformed to orthorhombic ZrO 2 . 8 refs., 1 tab., 4 figs

  17. Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

    International Nuclear Information System (INIS)

    Roucau, C.; Ayroles, R.; Monceau, P.

    1980-01-01

    Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

  18. An acoustic eikonal equation for attenuating orthorhombic media

    KAUST Repository

    Hao, Qi

    2017-04-06

    Attenuating orthorhombic models are often used to describe the azimuthal variation of the seismic wave velocity and amplitude in finely layered hydrocarbon reservoirs with vertical fractures. In addition to the P-wave related medium parameters, shear wave parameters are also present in the complex eikonal equation needed to describe the P-wave complex-valued traveltime in an attenuating orthorhombic medium, which increases the complexity of using the P-wave traveltime to invert for the medium parameters in practice. Here, we use the acoustic assumption to derive an acoustic eikonal equation that approximately governs the complex-valued traveltime of P-waves in an attenuating orthorhombic medium. For a homogeneous attenuating orthorhombic media, we solve the eikonal equation using a combination of the perturbation method and Shanks transform. For a horizontal attenuating orthorhombic layer, both the real and imaginary part of the complex-valued reflection traveltime have nonhyperbolic behaviors in terms of the source-receiver offset. Similar to the roles of normal moveout (NMO) velocity and anellipticity, the attenuation NMO velocity and the attenuation anellipticity characterize the variation of the imaginary part of the complex-valued reflection traveltime around zero source-receiver offset.

  19. Misfit strain relaxation in (Ba0.60Sr0.40)TiO3 epitaxial thin films on orthorhombic NdGaO3 substrates

    Science.gov (United States)

    Simon, W. K.; Akdogan, E. K.; Safari, A.

    2006-07-01

    Strain relaxation in (Ba0.60Sr0.40)TiO3 (BST) thin films on ⟨110⟩ orthorhombic NdGaO3 substrates is investigated by x-ray diffractometry. Pole figure analysis indicates a [010]BST∥[1¯10]NGO and [001]BST∥[001]NGO in-plane and [100]BST∥[100]NGO out-of-plane epitaxial relationship. The residual strains are relaxed at h ˜200nm, and for h >600nm, films are essentially strain free. Two independent dislocations mechanisms operate to relieve the anisotropic misfit strains along the principal directions. The critical thickness for misfit dislocation formation along [001] and [010] are 11 and 15nm, respectively. Stress analysis indicates deviation from linear elasticity for h <200. The films with 10orthorhombic cell.

  20. Orthorhombic polar Nd-doped BiFeO3 thin film on MgO substrate

    International Nuclear Information System (INIS)

    Leontyev, I N; Janolin, P-E; Dkhil, B; Yuzyuk, Yu I; El-Marssi, M; Chernyshov, D; Dmitriev, V; Golovko, Yu I; Mukhortov, V M

    2011-01-01

    A Nd-doped BiFeO 3 thin film deposited on MgO substrate was studied by synchrotron diffraction. The ferroelectric nature of the film is proven by in-plane remanent polarization measurement. The highest possible symmetry of the film is determined to be orthorhombic, within the Fm2m space group. Such a structure is rotated by 45 0 with respect to the substrate and is consistent with tilts of oxygen octahedra doubling the unit cell. This polar structure presents a rather unusual strain-accommodation mechanism. (fast track communication)

  1. Magnetic, transport, and optical properties of Ca0.85Eu0.15MnO3 single crystal

    International Nuclear Information System (INIS)

    Naumov, S.V.; Loshkareva, N.N.; Mostovshchikova, E.V.; Solin, N.I.; Korolev, A.V.; Arbuzova, T.I.; Telegin, S.V.; Patrakov, E.I.

    2013-01-01

    Magnetic, transport and optical properties of the Ca 0.85 Eu 0.15 MnO 3 single crystal are studied and discussed in comparison with the properties of polycrystalline sample. The magnetic data show existence the two magnetic phase transitions under cooling: the transition near 150 K occurs from the paramagnetic orthorhombic to C-type antiferromagnetic monoclinic phase with the charge/orbital ordering in some part of the crystal; and at 90 K the transition from the paramagnetic to G-type antiferromagnetic phase takes place in another part of the crystal with the orthorhombic structure. The magnetoresistance of the Ca 0.85 Eu 0.15 MnO 3 single crystal has features at temperatures of these phase transitions. Differences in the properties of single crystal and polycrystalline sample with the same content of Eu are associated with the ordering of oxygen vacancies that appear under the crystal growth. The reflection spectra in infrared range confirm the existence of the electron conductivity in a narrow band at room temperature.

  2. Synthesis and Single Crystal X-Ray Structure Determination of 3,3',5 ...

    African Journals Online (AJOL)

    Single crystal structure determination at 100 K revealed needle-like crystals in an orthorhombic crystal system. The asymmetric unit of the cell consists of an isolated chloride ion, one half of a tetrahedral [MnCl4]2- anion, a [H2Me4bpz]2+ dication and one half of a molecule of water. Keywords: Crystal Engineering, Hydrogen ...

  3. Effect of orthorhombic distortion on dielectric and piezoelectric properties of CaBi4Ti4O15 ceramics

    International Nuclear Information System (INIS)

    Tanwar, Amit; Sreenivas, K.; Gupta, Vinay

    2009-01-01

    High temperature bismuth layered piezoelectric and ferroelectric ceramics of CaBi 4 Ti 4 O 15 (CBT) have been prepared using the solid state route. The formation of single phase material with orthorhombic structure was verified from x-ray diffraction and Raman spectroscopy. The orthorhombic distortion present in the CBT ceramic sintered at 1200 deg. C was found to be maximum. A sharp phase transition from ferroelectric to paraelectric was observed in the temperature dependent dielectric studies of all CBT ceramics. The Curie's temperature (T c =790 deg. C) was found to be independent of measured frequency. The behavior of ac conductivity as a function of frequency (100 Hz-1 MHz) at low temperatures ( 33 ). The observed results indicate the important role of orthorhombic distortion in determining the improved property of multicomponent ferroelectric material.

  4. Effect of orthorhombic distortion on dielectric and piezoelectric properties of CaBi4Ti4O15 ceramics

    Science.gov (United States)

    Tanwar, Amit; Sreenivas, K.; Gupta, Vinay

    2009-04-01

    High temperature bismuth layered piezoelectric and ferroelectric ceramics of CaBi4Ti4O15 (CBT) have been prepared using the solid state route. The formation of single phase material with orthorhombic structure was verified from x-ray diffraction and Raman spectroscopy. The orthorhombic distortion present in the CBT ceramic sintered at 1200 °C was found to be maximum. A sharp phase transition from ferroelectric to paraelectric was observed in the temperature dependent dielectric studies of all CBT ceramics. The Curie's temperature (Tc=790 °C) was found to be independent of measured frequency. The behavior of ac conductivity as a function of frequency (100 Hz-1 MHz) at low temperatures (<500 °C) follows the power law and is attributed to hopping conduction. The presence of large orthorhombic distortion in the CBT ceramic sintered at 1200 °C results in high dielectric constant, low dielectric loss, and high piezoelectric coefficient (d33). The observed results indicate the important role of orthorhombic distortion in determining the improved property of multicomponent ferroelectric material.

  5. Orthorhombic polar Nd-doped BiFeO{sub 3} thin film on MgO substrate

    Energy Technology Data Exchange (ETDEWEB)

    Leontyev, I N; Janolin, P-E; Dkhil, B [Laboratoire Structures, Proprietes et Modelisation des Solides, UMR CNRS-Ecole Centrale Paris, 92295 Chatenay-Malabry Cedex (France); Yuzyuk, Yu I [Faculty of Physics, Southern Federal University, Zorge 5, Rostov-on-Don 344090 (Russian Federation); El-Marssi, M [Laboratoire de Physique de la Matiere Condensee, Universite de Picardie Jules Verne, 33 rue Saint Leu, 80039 Amiens (France); Chernyshov, D; Dmitriev, V [Swiss-Norwegian Beam Lines at ESRF, Boite Postale 220, F-38043 Grenoble (France); Golovko, Yu I; Mukhortov, V M, E-mail: i.leontiev@rambler.ru [Southern Scientific Center RAS, Rostov-on-Don, 344006 (Russian Federation)

    2011-08-24

    A Nd-doped BiFeO{sub 3} thin film deposited on MgO substrate was studied by synchrotron diffraction. The ferroelectric nature of the film is proven by in-plane remanent polarization measurement. The highest possible symmetry of the film is determined to be orthorhombic, within the Fm2m space group. Such a structure is rotated by 45{sup 0} with respect to the substrate and is consistent with tilts of oxygen octahedra doubling the unit cell. This polar structure presents a rather unusual strain-accommodation mechanism. (fast track communication)

  6. A linearized dispersion relation for orthorhombic pseudo-acoustic modeling

    KAUST Repository

    Song, Xiaolei; Alkhalifah, Tariq Ali

    2012-01-01

    Wavefield extrapolation in acoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We introduce a linearized form of the dispersion relation for acoustic orthorhombic media to model acoustic wavefields. We apply the lowrank approximation approach to handle the corresponding space-wavenumber mixed-domain operator. Numerical experiments show that the proposed wavefield extrapolator is accurate and practically free of dispersions. Further, there is no coupling of qSv and qP waves, because we use the analytical dispersion relation. No constraints on Thomsen's parameters are required for stability. The linearized expression may provide useful application for parameter estimation in orthorhombic media.

  7. A linearized dispersion relation for orthorhombic pseudo-acoustic modeling

    KAUST Repository

    Song, Xiaolei

    2012-11-04

    Wavefield extrapolation in acoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We introduce a linearized form of the dispersion relation for acoustic orthorhombic media to model acoustic wavefields. We apply the lowrank approximation approach to handle the corresponding space-wavenumber mixed-domain operator. Numerical experiments show that the proposed wavefield extrapolator is accurate and practically free of dispersions. Further, there is no coupling of qSv and qP waves, because we use the analytical dispersion relation. No constraints on Thomsen\\'s parameters are required for stability. The linearized expression may provide useful application for parameter estimation in orthorhombic media.

  8. Studies of the g factors and the local structure of the orthorhombic Ni{sup +} center in KTaO{sub 3} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Huaming, E-mail: huamingzhang66@gmail.com [Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063 (China); Wan Xiong; Zhang Zhimin [Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063 (China)

    2012-06-15

    The local structure and the g factor (g{sub x}, g{sub y}, and g{sub z}) of the Ni{sup +} center in KTaO{sub 3} are theoretically studied using the perturbation formulas of the g factors for a 3d{sup 9} ion in orthorhombically elongated octahedra. The orthorhombic field parameters are determined from the superposition model and the local geometry of the system. In view of the covalency, the contributions from the ligand orbital and spin-orbit coupling interactions are taken into account from the cluster approach. In the calculations, the orthorhombic center is attributed to Ni{sup +} occupying the host Ta{sup 5+} site, associated with the nearest-neighboring oxygen vacancy V{sub O} along the c-axis. Furthermore, the planar Ni{sup +}-O{sup 2-} bonds are found to experience the relative variation {Delta}R (Almost-Equal-To 0.076 A) along the a- and b-axis, respectively, due to the Jahn-Teller effect and the size mismatching substitution of Ta{sup 5+} by Ni{sup +}. Meanwhile, the effectively positive V{sub O} can make the central Ni{sup +} displace away from V{sub O} along the c-axis by about 0.20 A. The calculated g factors based on the above local distortions show good agreement with the experimental data.

  9. Multi-Parameter Estimation for Orthorhombic Media

    KAUST Repository

    Masmoudi, Nabil

    2015-08-19

    Building reliable anisotropy models is crucial in seismic modeling, imaging and full waveform inversion. However, estimating anisotropy parameters is often hampered by the trade off between inhomogeneity and anisotropy. For instance, one way to estimate the anisotropy parameters is to relate them analytically to traveltimes, which is challenging in inhomogeneous media. Using perturbation theory, we develop travel-time approximations for orthorhombic media as explicit functions of the anellipticity parameters η1, η2 and a parameter Δγ in inhomogeneous background media. Specifically, our expansion assumes inhomogeneous ellipsoidal anisotropic background model, which can be obtained from well information and stacking velocity analysis. This approach has two main advantages: in one hand, it provides a computationally efficient tool to solve the orthorhombic eikonal equation, on the other hand, it provides a mechanism to scan for the best fitting anisotropy parameters without the need for repetitive modeling of traveltimes, because the coefficients of the traveltime expansion are independent of the perturbed parameters. Furthermore, the coefficients of the traveltime expansion provide insights on the sensitivity of the traveltime with respect to the perturbed parameters. We show the accuracy of the traveltime approximations as well as an approach for multi-parameter scanning in orthorhombic media.

  10. Multi-Parameter Estimation for Orthorhombic Media

    KAUST Repository

    Masmoudi, Nabil; Alkhalifah, Tariq Ali

    2015-01-01

    Building reliable anisotropy models is crucial in seismic modeling, imaging and full waveform inversion. However, estimating anisotropy parameters is often hampered by the trade off between inhomogeneity and anisotropy. For instance, one way to estimate the anisotropy parameters is to relate them analytically to traveltimes, which is challenging in inhomogeneous media. Using perturbation theory, we develop travel-time approximations for orthorhombic media as explicit functions of the anellipticity parameters η1, η2 and a parameter Δγ in inhomogeneous background media. Specifically, our expansion assumes inhomogeneous ellipsoidal anisotropic background model, which can be obtained from well information and stacking velocity analysis. This approach has two main advantages: in one hand, it provides a computationally efficient tool to solve the orthorhombic eikonal equation, on the other hand, it provides a mechanism to scan for the best fitting anisotropy parameters without the need for repetitive modeling of traveltimes, because the coefficients of the traveltime expansion are independent of the perturbed parameters. Furthermore, the coefficients of the traveltime expansion provide insights on the sensitivity of the traveltime with respect to the perturbed parameters. We show the accuracy of the traveltime approximations as well as an approach for multi-parameter scanning in orthorhombic media.

  11. Magnetic, transport, and optical properties of Ca{sub 0.85}Eu{sub 0.15}MnO{sub 3} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Naumov, S.V., E-mail: naumov@imp.uran.ru [Institute of Metal Physics, Ural Branch of RAS, Kovalevskaya Street 18, Ekaterinburg 620990 (Russian Federation); Loshkareva, N.N.; Mostovshchikova, E.V.; Solin, N.I.; Korolev, A.V.; Arbuzova, T.I.; Telegin, S.V.; Patrakov, E.I. [Institute of Metal Physics, Ural Branch of RAS, Kovalevskaya Street 18, Ekaterinburg 620990 (Russian Federation)

    2013-01-01

    Magnetic, transport and optical properties of the Ca{sub 0.85}Eu{sub 0.15}MnO{sub 3} single crystal are studied and discussed in comparison with the properties of polycrystalline sample. The magnetic data show existence the two magnetic phase transitions under cooling: the transition near 150 K occurs from the paramagnetic orthorhombic to C-type antiferromagnetic monoclinic phase with the charge/orbital ordering in some part of the crystal; and at 90 K the transition from the paramagnetic to G-type antiferromagnetic phase takes place in another part of the crystal with the orthorhombic structure. The magnetoresistance of the Ca{sub 0.85}Eu{sub 0.15}MnO{sub 3} single crystal has features at temperatures of these phase transitions. Differences in the properties of single crystal and polycrystalline sample with the same content of Eu are associated with the ordering of oxygen vacancies that appear under the crystal growth. The reflection spectra in infrared range confirm the existence of the electron conductivity in a narrow band at room temperature.

  12. Waveform inversion in acoustic orthorhombic media with a practical set of parameters

    KAUST Repository

    Masmoudi, Nabil; Alkhalifah, Tariq Ali

    2017-01-01

    Full-waveform inversion (FWI) in anisotropic media is overall challenging, mainly because of the large computational cost, especially in 3D, and the potential trade-offs between the model parameters needed to describe such a media. We propose an efficient 3D FWI implementation for orthorhombic anisotropy under the acoustic assumption. Our modeling is based on solving the pseudo-differential orthorhombic wave equation split into a differential operator and a scalar one. The modeling is computationally efficient and free of shear wave artifacts. Using the adjoint state method, we derive the gradients with respect to a practical set of parameters describing the acoustic orthorhombic model, made of one velocity and five dimensionless parameters. This parameterization allows us to use a multi-stage model inversion strategy based on the continuity of the scattering potential of the parameters as we go from higher symmetry anisotropy to lower ones. We apply the proposed approach on a modified SEG-EAGE overthrust synthetic model. The quality of the inverted model suggest that we may recover only 4 parameters, with different resolution scales depending on the scattering potential of these parameters.

  13. Waveform inversion in acoustic orthorhombic media with a practical set of parameters

    KAUST Repository

    Masmoudi, Nabil

    2017-08-17

    Full-waveform inversion (FWI) in anisotropic media is overall challenging, mainly because of the large computational cost, especially in 3D, and the potential trade-offs between the model parameters needed to describe such a media. We propose an efficient 3D FWI implementation for orthorhombic anisotropy under the acoustic assumption. Our modeling is based on solving the pseudo-differential orthorhombic wave equation split into a differential operator and a scalar one. The modeling is computationally efficient and free of shear wave artifacts. Using the adjoint state method, we derive the gradients with respect to a practical set of parameters describing the acoustic orthorhombic model, made of one velocity and five dimensionless parameters. This parameterization allows us to use a multi-stage model inversion strategy based on the continuity of the scattering potential of the parameters as we go from higher symmetry anisotropy to lower ones. We apply the proposed approach on a modified SEG-EAGE overthrust synthetic model. The quality of the inverted model suggest that we may recover only 4 parameters, with different resolution scales depending on the scattering potential of these parameters.

  14. Luminescence of Mn{sup 4+} in the orthorhombic perovskite, LaGaO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, A.M., E-mail: srivastava@ge.com [GE Global Research, One Research Circle, Niskayuna, New York 12309 (United States); Camardello, S.J. [GE Global Research, One Research Circle, Niskayuna, New York 12309 (United States); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, PL-42200 Czestochowa (Poland)

    2017-03-15

    The optical properties of Mn{sup 4+} (3d{sup 3}) in the orthorhombic perovskite, LaGaO{sub 3} are investigated. The Mn{sup 4+} energy levels are calculated using the exchange charge model of crystal-field theory. The calculated Mn{sup 4+} energy levels are in good agreement with the experimental spectroscopic data. The results of our calculations yield the crystal-field splitting and Racah parameters of Dq=1926 cm{sup −1}, B=780 cm{sup −1} and C=2878 cm{sup −1}, with C/B=3.7. The emission spectrum is assigned on the basis of the zero phonon line corresponding to the {sup 2}E{sub g}→{sup 4}A{sub 2g} transition and its vibrational sidebands. A comparative study of the variation in the crystal-field splitting and the Mn{sup 4+} {sup 2}E{sub g} energy level position in materials with the perovskite structure is also presented.

  15. Orthorhombic BN: A novel superhard sp{sup 3} boron nitride allotrope

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhiguo [College of Physics, Beihua University, Jilin 132013 (China); Lu, Mingchun [Department of Aeronautical Engineering Professional Technology, Jilin Institute of Chemical Technology, Jilin 132102 (China); Zhu, Li; Zhu, Lili; Li, Yadan [College of Physics, Beihua University, Jilin 132013 (China); Zhang, Miao, E-mail: zhangmiaolmc@126.com [College of Physics, Beihua University, Jilin 132013 (China); College of Materials Science and Engineering, National Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Li, Quan, E-mail: liquan777@jlu.edu.cn [College of Materials Science and Engineering, National Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)

    2014-02-07

    Here, a novel superhard orthorhombic allotrope of boron nitride (O-BN) with the space group of Pbam has been predicted using first-principles calculations. Our results revealed that O-BN simultaneously posses incompressible with a high bulk modulus of 397.38 GPa, and superhard properties with a high Vickers hardness of 65 GPa. Further phonon calculations show O-BN structure is dynamically stable. Moreover, it is thermodynamics energetically more preferable than previous proposed BN allotropes and a transparent insulator with an indirect band gap of about 4.85 eV. Our researches represent a significant step toward the exploration of superhard materials.

  16. Approximate P-wave ray tracing and dynamic ray tracing in weakly orthorhombic media of varying symmetry orientation

    KAUST Repository

    Masmoudi, Nabil; Pšenčí k, Ivan

    2014-01-01

    We present an approximate, but efficient and sufficiently accurate P-wave ray tracing and dynamic ray tracing procedure for 3D inhomogeneous, weakly orthorhombic media with varying orientation of symmetry planes. In contrast to commonly used approaches, the orthorhombic symmetry is preserved at any point of the model. The model is described by six weak-anisotropy parameters and three Euler angles, which may vary arbitrarily, but smoothly, throughout the model. We use the procedure for the calculation of rays and corresponding two-point traveltimes in a VSP experiment in a part of the BP benchmark model generalized to orthorhombic symmetry.

  17. Synchrotron X-ray topography studies of twinning and the phase transition at 145deg C in LaGaO sub 3 single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yao, G.D.; Dudley, M. (Dept. of Materials Science and Engineering, State Univ. of New York, Stony Brook, NY (USA)); Wang, Y.; Liu, X.; Liebermann, R.C. (Dept. of Earth and Space Sciences, State Univ. of New York, Stony Brook, NY (USA))

    1991-02-01

    An investigation of (i) twinning in the room temperature orthorhombic phase, (ii) the orthorhombic-to-rhombohedral phase transformation occurring at 145deg C and (iii) twinning in the high temperature rhombohedral phase, all occurring in lanthanum gallate single crystals has been undertaken using white-beam synchrotron X-ray topography (WBSXRT). At room temperature, WBSXRT results obtained from the (110){sub orth} surface, orthorhombic crystals indicated the presence of ''mirror'' twinning on (1anti 12){sub orth}, (1anti 1anti 2){sub orth}, (anti 110){sub orth} and (112){sub orth} planes. Differential thermal analysis confirmed the existence of a first-order phase transformation at 145deg C. WBSXRT observations of the associated structural change (orthorhombic to rhombohedral) correlated well with the results of temperature-dependent powder diffraction results which are presented in the companion paper. WBSXRT also revealed the detailed spatial characteristics of the transition on the microstructural scale, as well as the nature of twinning in the rhombohedral phase, with the latter occurring on (110){sub rhomb} planes. In all three cases, results were consistent with the transmission electron microscopy results presented in the companion paper. The influence of both the twinning and the phase transition on the potential use of LaGaO{sub 3} single crystals as substrates for high Tc superconductor epilayers is discussed. (orig.).

  18. High pressure orthorhombic structure of CuInSe2

    International Nuclear Information System (INIS)

    Bovornratanaraks, T; Saengsuwan, V; Yoodee, K; McMahon, M I; Hejny, C; Ruffolo, D

    2010-01-01

    The structural behaviour of CuInSe 2 under high pressure has been studied up to 53 GPa using angle-dispersive x-ray powder diffraction techniques. The previously reported structural phase transition from its ambient pressure tetragonal structure to a high pressure phase with a NaCl-like cubic structure at 7.6 GPa has been confirmed. On further compression, another structural phase transition is observed at 39 GPa. A full structural study of this high pressure phase has been carried out and the high pressure structure has been identified as orthorhombic with space group Cmcm and lattice parameters a = 4.867(8) A, b = 5.023(8) A and c = 4.980(3) A at 53.2(2) GPa. This phase transition behaviour is similar to those of analogous binary and trinary semiconductors, where the orthorhombic Cmcm structure can also be viewed as a distortion of the cubic NaCl-type structure.

  19. The scattering potential of partial derivative wavefields in 3-D elastic orthorhombic media: an inversion prospective

    KAUST Repository

    Oh, Juwon; Alkhalifah, Tariq Ali

    2016-01-01

    that includes large offsets, full azimuth, and multicomponent sensors, the potential for trade-off between the elastic orthorhombic parameters are large. The first step to understanding such trade-off is analysing the scattering potential of each parameter

  20. Effect of sintering time on the orthorhombic structure and positron lifetime in YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Chen Zhenping; Zhang Jincang; Li Xigui

    2002-01-01

    The effects of sintering time on the orthorhombic structure and positron lifetime parameter in YBa 2 Cu 3 O 7-δ have been studied by XRD, SEM and the positron experiments. It is found that on the condition of 950 degree C/12-72 h, the positron experiment has good stability and reliability. This experiment indicates that the longer sintering time is needed to prepare Y-123 samples

  1. Pressure-induced phase transformation in ZrW2O8 - Compressibility and thermal expansion of the orthorhombic phase

    International Nuclear Information System (INIS)

    Hu, Z.; Jorgensen, J.D.; Teslic, S.; Short, S.; Argyriou, D.N.

    1997-01-01

    In situ neutron powder diffraction has been used to show that the application of hydrostatic pressure at room temperature produces a transformation of ZrW 2 O 8 from the cubic to an orthorhombic phase beginning at 2.1 kbar and completed by 3.1 kbar, with a 5% reduction in volume. After release of pressure, the orthorhombic phase is retained at room temperature. Its thermal expansion is negative below room temperature, but is positive above room temperature with a transformation back to the cubic phase at about 390 K. The WO 4 groups are found to play the dominant role in both phase transformations. The volume compressibilities of the cubic and orthorhombic phases are 1.38 x 10 -3 and 1.53 x 10 -3 kbar -1 , respectively. (orig.)

  2. Monoclinic MB phase and phase instability in [110] field cooled Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals

    Science.gov (United States)

    Yao, Jianjun; Cao, Hu; Ge, Wenwei; Li, Jiefang; Viehland, D.

    2009-08-01

    We report the finding of a monoclinic MB phase in Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals. High precision x-ray diffraction investigations of [110] field cooled crystals have shown a transformation sequence of cubic(C)→tetragonal(T)→orthorhombic(O)→monoclinic(MB), which is different from that previously reported [A.-E. Renault et al., J. Appl. Phys. 97, 044105 (2005)]. Beginning in the zero-field-cooled condition at 383 K, a rhombohedral (R)→MB→O sequence was observed with increasing field. Coexisting MB and O phases were then found upon removal of field, which fully transformed to MB on cooling to room temperature.

  3. Mechanism of the transition from orthorhombic to tetragonal YBa 2Cu 3O 7- x. Investigation of a reversible topotactic reaction in the electron microscope

    Science.gov (United States)

    Müller, J.-H.; Gruehn, R.

    The phase transition from orthorhombic to tetragonal could be observed (in situ) with High-Resolution Transmission Electron Microscopy (HRTEM). In superconducting samples of YBa 2Cu 3O 7- x ( x=0.09) twinned areas were found which changed from orthorhombic to tetragonal symmetry upon electron irradiation parallel to the long c axis. In opposition to annealing experiments the length of the c-axis remained unchanged. The transition was reversible in the high vacuum of the electron microscope. Therefore we surmise that this reaction has no reductive character (no perceptible loss of oxygen). Within the tetragonal structure one can assume a statistical sharing (“disorder”) of oxygen by the metal atoms. The transition could also be explained by a migration of oxygen to the surface. After finishing the irradiation experiment and waiting for several minutes, the oxygen seems to occupy partially ordered positions resulting again in an orthorhombic symmetry. In some cases we could observed transition states of the structural transformation. A schematic model of the mechanism is depicted.

  4. Parameterization analysis and inversion for orthorhombic media

    KAUST Repository

    Masmoudi, Nabil

    2018-01-01

    Accounting for azimuthal anisotropy is necessary for the processing and inversion of wide-azimuth and wide-aperture seismic data because wave speeds naturally depend on the wave propagation direction. Orthorhombic anisotropy is considered the most

  5. A Scanning Transmission X-ray Microscopy Study of Cubic and Orthorhombic C3A and Their Hydration Products in the Presence of Gypsum

    Directory of Open Access Journals (Sweden)

    Vanessa Rheinheimer

    2016-08-01

    Full Text Available This paper shows the microstructural differences and phase characterization of pure phases and hydrated products of the cubic and orthorhombic (Na-doped polymorphs of tricalcium aluminate (C3A, which are commonly found in traditional Portland cements. Pure, anhydrous samples were characterized using scanning transmission X-ray microscopy (STXM, X-ray photoelectron spectroscopy (XPS and X-ray diffraction (XRD and demonstrated differences in the chemical and mineralogical composition as well as the morphology on a micro/nano-scale. C3A/gypsum blends with mass ratios of 0.2 and 1.9 were hydrated using a water/C3A ratio of 1.2, and the products obtained after three days were assessed using STXM. The hydration process and subsequent formation of calcium sulfate in the C3A/gypsum systems were identified through the changes in the LIII edge fine structure for Calcium. The results also show greater Ca LII binding energies between hydrated samples with different gypsum contents. Conversely, the hydrated samples from the cubic and orthorhombic C3A at the same amount of gypsum exhibited strong morphological differences but similar chemical environments.

  6. Modeling of pseudoacoustic P-waves in orthorhombic media with a low-rank approximation

    KAUST Repository

    Song, Xiaolei; Alkhalifah, Tariq Ali

    2013-01-01

    Wavefield extrapolation in pseudoacoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We use the dispersion relation for scalar wave propagation in pseudoacoustic orthorhombic

  7. Study of the movement of oxygen vacancies in the orthorhombic phase of YBa2Cu3O7-x by positron Doppler broadening spectroscopy

    International Nuclear Information System (INIS)

    Hong Zhang; Xiao-Gan Wang; Yao-Xian Fu

    1988-01-01

    The positron annihilation Doppler spectroscopy is used to monitor the movement of oxygen vacancy of YBa 2 Cu 3 O 7-x and an activation energy of (0.80 ± 0.10) eV for migration of oxygen vacancy in orthorhombic phase is obtained. (author)

  8. The offset-midpoint traveltime pyramid of P-waves in homogeneous orthorhombic media

    KAUST Repository

    Hao, Qi

    2016-07-18

    The offset-midpoint traveltime pyramid describes the diffraction traveltime of a point diffractor in homogeneous media. We have developed an analytic approximation for the P-wave offset-midpoint traveltime pyramid for homogeneous orthorhombic media. In this approximation, a perturbation method and the Shanks transform were implemented to derive the analytic expressions for the horizontal slowness components of P-waves in orthorhombic media. Numerical examples were shown to analyze the proposed traveltime pyramid formula and determined its accuracy and the application in calculating migration isochrones and reflection traveltime. The proposed offset-midpoint traveltime formula is useful for Kirchhoff prestack time migration and migration velocity analysis for orthorhombic media.

  9. The offset-midpoint traveltime pyramid of P-waves in homogeneous orthorhombic media

    KAUST Repository

    Hao, Qi; Stovas, Alexey; Alkhalifah, Tariq Ali

    2016-01-01

    The offset-midpoint traveltime pyramid describes the diffraction traveltime of a point diffractor in homogeneous media. We have developed an analytic approximation for the P-wave offset-midpoint traveltime pyramid for homogeneous orthorhombic media. In this approximation, a perturbation method and the Shanks transform were implemented to derive the analytic expressions for the horizontal slowness components of P-waves in orthorhombic media. Numerical examples were shown to analyze the proposed traveltime pyramid formula and determined its accuracy and the application in calculating migration isochrones and reflection traveltime. The proposed offset-midpoint traveltime formula is useful for Kirchhoff prestack time migration and migration velocity analysis for orthorhombic media.

  10. Critical thickness of high structural quality SrTiO3 films grown on orthorhombic (101) DyScO3

    International Nuclear Information System (INIS)

    Biegalski, M. D.; Trolier-McKinstry, S.; Schlom, D. G.; Fong, D. D.; Eastman, J. A.; Fuoss, P. H.; Streiffer, S. K.; Heeg, T.; Schubert, J.; Tian, W.; Nelson, C. T.; Pan, X. Q.; Hawley, M. E.; Bernhagen, M.; Reiche, P.; Uecker, R.

    2008-01-01

    Strained epitaxial SrTiO 3 films were grown on orthorhombic (101) DyScO 3 substrates by reactive molecular-beam epitaxy. The epitaxy of this substrate/film combination is cube on cube with a pseudocubic out-of-plane (001) orientation. The strain state and structural perfection of films with thicknesses ranging from 50 to 1000 A were examined using x-ray scattering. The critical thickness at which misfit dislocations was introduced was between 350 and 500 A. These films have the narrowest rocking curves (full width at half maximum) ever reported for any heteroepitaxial oxide film (0.0018 deg.). Only a modest amount of relaxation is seen in films exceeding the critical thicknesses even after postdeposition annealing at 700 deg. C in 1 atm of oxygen. The dependence of strain relaxation on crystallographic direction is attributed to the anisotropy of the substrate. These SrTiO 3 films show structural quality more typical of semiconductors such as GaAs and silicon than perovskite materials; their structural relaxation behavior also shows similarity to that of compound semiconductor films

  11. Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-

    DEFF Research Database (Denmark)

    García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.

    2012-01-01

    The origin of the difference in structure between compounds containing CuCl4X22- (X=H2O, NH3) units is analyzed by means of first-principles calculations. While NH3-containing compounds display tetragonal symmetry, H2O-containing ones display an orthorhombic distortion at low temperature where...... the equatorial Cl- ions are no longer equivalent. Our simulations of optical and vibrational transitions show good agreement with all available experimental optical absorption and Raman data. As a salient feature, the value of the force constant for the B1g mode, K(B1g), driving the orthorhombic distortion......CuCl4(H2O)2 has a local origin....

  12. An acoustic eikonal equation for attenuating orthorhombic media

    KAUST Repository

    Hao, Qi; Alkhalifah, Tariq Ali

    2017-01-01

    solve the eikonal equation using a combination of the perturbation method and Shanks transform. For a horizontal attenuating orthorhombic layer, both the real and imaginary part of the complex-valued reflection traveltime have nonhyperbolic behaviors

  13. Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3

    International Nuclear Information System (INIS)

    Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip

    2015-01-01

    The thermal evolution of the crystal structure of the prototypical orthorhombic perovskite LaFeO 3 has been studied in detail by powder neutron diffraction in the temperature range 253 . However, an unexpected behavior is seen in the nature of the intra-octahedral distortion, which is used to rationalize the unique occurrence of a temperature dependent crossover of the a and c unit cell metrics in this compound. - Graphical abstract: The unusual thermal evolution of lattice metrics in the perovskite LaFeO 3 is rationalized from a detailed powder neutron diffraction study. - Highlights: • Crystal structure of the perovskite LaFeO 3 studied in detail by powder neutron diffraction. • Unusual thermal evolution of lattice metrics rationalized. • Contrasting behavior to Bi-doped LaFeO 3 . • Octahedral distortion/tilt parameters explain unusual a and c lattice parameter behavior

  14. Crystallographic Investigations into Properties of Acentric Hybrid Perovskite Single Crystals NH(CH3)3SnX3(X = Cl, Br)

    KAUST Repository

    Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

    2016-01-01

    substitute for the lead in the halides perovskites and solving the ambiguous crystal structures and phase transition of NH(CH3)3SnX3 (X = Cl, Br). Here, we report the bulk crystal growths and different crystal morphologies of orthorhombic hybrid perovskites

  15. Modeling of pseudoacoustic P-waves in orthorhombic media with a low-rank approximation

    KAUST Repository

    Song, Xiaolei

    2013-06-04

    Wavefield extrapolation in pseudoacoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We use the dispersion relation for scalar wave propagation in pseudoacoustic orthorhombic media to model acoustic wavefields. The wavenumber-domain application of the Laplacian operator allows us to propagate the P-waves exclusively, without imposing any conditions on the parameter range of stability. It also allows us to avoid dispersion artifacts commonly associated with evaluating the Laplacian operator in space domain using practical finite-difference stencils. To handle the corresponding space-wavenumber mixed-domain operator, we apply the low-rank approximation approach. Considering the number of parameters necessary to describe orthorhombic anisotropy, the low-rank approach yields space-wavenumber decomposition of the extrapolator operator that is dependent on space location regardless of the parameters, a feature necessary for orthorhombic anisotropy. Numerical experiments that the proposed wavefield extrapolator is accurate and practically free of dispersion. Furthermore, there is no coupling of qSv and qP waves because we use the analytical dispersion solution corresponding to the P-wave.

  16. Orthorhombicity mixing of s- and d-gap components in YBa2Cu3O7 without involving the chains

    International Nuclear Information System (INIS)

    Varelogiannis, G.

    1998-01-01

    Momentum decoupling develops when forward scattering dominates the pairing interaction. In this regime it is possible to obtain anisotropic s- or d-wave superconductivity even with isotropic pairing scattering. We show that in the momentum decoupling regime, the orthorhombic distortion of the CuO 2 planes is enough to explain the experimental reports for s- mixing in the dominantly d-wave gap of YBa 2 Cu 3 O 7 . In the case of spin fluctuations mediated pairing instead, a large part of the condensate must be located in the chains in order to understand the experiments. copyright 1998 The American Physical Society

  17. Orientation control and domain structure analysis of {100}-oriented epitaxial ferroelectric orthorhombic HfO{sub 2}-based thin films

    Energy Technology Data Exchange (ETDEWEB)

    Katayama, Kiliha [Department of Innovative and Engineered Materials, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan); Shimizu, Takao [Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Sakata, Osami [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Shiraishi, Takahisa; Nakamura, Shogo; Kiguchi, Takanori; Akama, Akihiro; Konno, Toyohiko J. [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Uchida, Hiroshi [Department of Materials and Life Sciences, Sophia University, Chiyoda, Tokyo 102-8554 (Japan); Funakubo, Hiroshi, E-mail: funakubo.h.aa@m.titech.ac.jp [Department of Innovative and Engineered Materials, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan)

    2016-04-07

    Orientation control of {100}-oriented epitaxial orthorhombic 0.07YO{sub 1.5}-0.93HfO{sub 2} films grown by pulsed laser deposition was investigated. To achieve in-plane lattice matching, indium tin oxide (ITO) and yttria-stabilized zirconia (YSZ) were selected as underlying layers. We obtained (100)- and (001)/(010)-oriented films on ITO and YSZ, respectively. Ferroelastic domain formation was confirmed for both films by X-ray diffraction using the superlattice diffraction that appeared only for the orthorhombic symmetry. The formation of ferroelastic domains is believed to be induced by the tetragonal–orthorhombic phase transition upon cooling the films after deposition. The present results demonstrate that the orientation of HfO{sub 2}-based ferroelectric films can be controlled in the same manner as that of ferroelectric films composed of conventional perovskite-type material such as Pb(Zr, Ti)O{sub 3} and BiFeO{sub 3}.

  18. Thermochemistry of selected trivalent lanthanide and americium compounds: orthorhombic and hexagonal hydroxycarbonates

    International Nuclear Information System (INIS)

    Rorif, F.; Fuger, J.; Desreux, J.F.

    2005-01-01

    The molar enthalpies of dissolution of a number of well-characterized hexagonal hydroxycarbonates Ln(OH)CO 3 (hex) (Ln = La, Nd, Sm, Eu) in 6.00 mol dm -3 HCl were measured at 298.15K. A new sealed solution micro-calorimeter was developed for this purpose. It was made of an 18-carat gold alloy in order to improve the performances of a calorimeter previously built in our laboratory. The following standard molar enthalpies of formation, Δ f H m [Ln(OH)CO 3 , hex], in kJ mol -1 , were calculated: -(1627.8±1.6), -(1614.8±1.9), -(1613.4±1.6), and -(1523.0±3.0), for the La, Nd, Sm, and Eu compounds, respectively. These results allowed an extrapolation to Δ f H m [Eu(OH)CO 3 .0.5H 2 O, orth] = -(1653.4±3.6) kJ mol -1 and to Δ f H m [Am(OH)CO 3 , hex] = -(1552.5±3.3) kJ mol -1 . Using auxiliary data and estimated entropies, the solubility products of the hexagonal hydroxycarbonates were calculated. They are compared here with values deduced from solubility and calorimetric measurements for the corresponding orthorhombic hydroxycarbonates. Our approach generally leads to values similar to those deduced from solubility studies. The orthorhombic form is found to be metastable with respect to the hexagonal form. (orig.)

  19. Traveltime approximations and parameter estimation for orthorhombic media

    KAUST Repository

    Masmoudi, Nabil

    2016-05-30

    Building anisotropy models is necessary for seismic modeling and imaging. However, anisotropy estimation is challenging due to the trade-off between inhomogeneity and anisotropy. Luckily, we can estimate the anisotropy parameters Building anisotropy models is necessary for seismic modeling and imaging. However, anisotropy estimation is challenging due to the trade-off between inhomogeneity and anisotropy. Luckily, we can estimate the anisotropy parameters if we relate them analytically to traveltimes. Using perturbation theory, we have developed traveltime approximations for orthorhombic media as explicit functions of the anellipticity parameters η1, η2, and Δχ in inhomogeneous background media. The parameter Δχ is related to Tsvankin-Thomsen notation and ensures easier computation of traveltimes in the background model. Specifically, our expansion assumes an inhomogeneous ellipsoidal anisotropic background model, which can be obtained from well information and stacking velocity analysis. We have used the Shanks transform to enhance the accuracy of the formulas. A homogeneous medium simplification of the traveltime expansion provided a nonhyperbolic moveout description of the traveltime that was more accurate than other derived approximations. Moreover, the formulation provides a computationally efficient tool to solve the eikonal equation of an orthorhombic medium, without any constraints on the background model complexity. Although, the expansion is based on the factorized representation of the perturbation parameters, smooth variations of these parameters (represented as effective values) provides reasonable results. Thus, this formulation provides a mechanism to estimate the three effective parameters η1, η2, and Δχ. We have derived Dix-type formulas for orthorhombic medium to convert the effective parameters to their interval values.

  20. The first pseudo-ternary thiocyanate containing two alkali metals. Synthesis and single-crystal structure of LiK{sub 2}[SCN]{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.

    2016-04-01

    A procedure was empirically developed to prepare the compound LiK{sub 2}[SCN]{sub 3}, which forms colorless, transparent, very fragile, and extremely hygroscopic thin rectangular plates. Its unique crystal structure was determined by single-crystal X-ray diffraction. LiK{sub 2}[SCN]{sub 3} adopts the orthorhombic space group Pna2{sub 1} (no. 33, Z = 4) with the cell parameters a = 1209.32(9), b = 950.85(9), and c = 849.95(6) pm.

  1. Unique Optical Properties of Methylammonium Lead Iodide Nanocrystals Below the Bulk Tetragonal-Orthorhombic Phase Transition.

    Science.gov (United States)

    Diroll, Benjamin T; Guo, Peijun; Schaller, Richard D

    2018-02-14

    Methylammonium (MA) and formamidinium (FA) lead halides are widely studied for their potential as low-cost, high-performance optoelectronic materials. Here, we present measurements of visible and IR absorption, steady state, and time-resolved photoluminescence from 300 K to cryogenic temperatures. Whereas FAPbI 3 nanocrystals (NCs) are found to behave in a very similar manner to reported bulk behavior, colloidal nanocrystals of MAPbI 3 show a departure from the low-temperature optical behavior of the bulk material. Using photoluminescence, visible, and infrared absorption measurements, we demonstrate that unlike single crystals and polycrystalline films NCs of MAPbI 3 do not undergo optical changes associated with the bulk tetragonal-to-orthorhombic phase transition, which occurs near 160 K. We find no evidence of frozen organic cation rotation to as low as 80 K or altered exciton binding energy to as low as 3 K in MAPbI 3 NCs. Similar results are obtained in MAPbI 3 NCs ranging from 20 to over 100 nm and in morphologies including cubes and plates. Colloidal MAPbI 3 NCs therefore offer a window into the properties of the solar-relevant, room-temperature phase of MAPbI 3 at temperatures inaccessible with single crystals or polycrystalline samples. Exploiting this phenomenon, these measurements reveal the existence of an optically passive photoexcited state close to the band edge and persistent slow Auger recombination at low temperature.

  2. On the Resolution of Inversion for Orthorhombic Anisotropy

    KAUST Repository

    Kazei, Vladimir

    2017-05-26

    We investigate the resolution of elastic anisotropic inversion for orthorhombic media with P-waves by remapping classic radiation patterns into the wavenumber domain. We show analytically that dynamic linearized inversion (linearized reverse-time migration and full-waveform inversion) for orthorhombic anisotropy based on longitudinal waves is fundamentally sensitive to emph{six} parameters only and density, in which the perturbing effects can be represented by particular anisotropy configuration. Singular value decomposition of spectral sensitivities allows us to provide estimates of the number of parameters one could invert in specific acquisition settings, and with certain parametrization. In most acquisition scenarios, a hierarchical parameterization based on the $P$, and $S$-wave velocities, along with dimensionless parameters that describe the anisotropy as velocity ratio in the radial and azimuthal directions, minimizes the tradeoff and increases the sensitivity of the data to velocity compared to the standard (stiffness, density) parametrization. These features yield more robust velocity estimation, by focusing the inversion on a subset of invertible parameters.

  3. On the Resolution of Inversion for Orthorhombic Anisotropy

    KAUST Repository

    Kazei, Vladimir; Alkhalifah, Tariq Ali

    2017-01-01

    We investigate the resolution of elastic anisotropic inversion for orthorhombic media with P-waves by remapping classic radiation patterns into the wavenumber domain. We show analytically that dynamic linearized inversion (linearized reverse-time migration and full-waveform inversion) for orthorhombic anisotropy based on longitudinal waves is fundamentally sensitive to emph{six} parameters only and density, in which the perturbing effects can be represented by particular anisotropy configuration. Singular value decomposition of spectral sensitivities allows us to provide estimates of the number of parameters one could invert in specific acquisition settings, and with certain parametrization. In most acquisition scenarios, a hierarchical parameterization based on the $P$, and $S$-wave velocities, along with dimensionless parameters that describe the anisotropy as velocity ratio in the radial and azimuthal directions, minimizes the tradeoff and increases the sensitivity of the data to velocity compared to the standard (stiffness, density) parametrization. These features yield more robust velocity estimation, by focusing the inversion on a subset of invertible parameters.

  4. A new parameterization for waveform inversion in acoustic orthorhombic media

    KAUST Repository

    Masmoudi, Nabil

    2016-05-26

    Orthorhombic anisotropic model inversion is extra challenging because of the multiple parameter nature of the inversion problem. The high number of parameters required to describe the medium exerts considerable trade-off and additional nonlinearity to a full-waveform inversion (FWI) application. Choosing a suitable set of parameters to describe the model and designing an effective inversion strategy can help in mitigating this problem. Using the Born approximation, which is the central ingredient of the FWI update process, we have derived radiation patterns for the different acoustic orthorhombic parameterizations. Analyzing the angular dependence of scattering (radiation patterns) of the parameters of different parameterizations starting with the often used Thomsen-Tsvankin parameterization, we have assessed the potential trade-off between the parameters and the resolution in describing the data and inverting for the parameters. The analysis led us to introduce new parameters ϵd, δd, and ηd, which have azimuthally dependent radiation patterns, but keep the scattering potential of the transversely isotropic parameters stationary with azimuth (azimuth independent). The novel parameters ϵd, δd, and ηd are dimensionless and represent a measure of deviation between the vertical planes in orthorhombic anisotropy. Therefore, these deviation parameters offer a new parameterization style for an acoustic orthorhombic medium described by six parameters: three vertical transversely isotropic (VTI) parameters, two deviation parameters, and one parameter describing the anisotropy in the horizontal symmetry plane. The main feature of any parameterization based on the deviation parameters, is the azimuthal independency of the modeled data with respect to the VTI parameters, which allowed us to propose practical inversion strategies based on our experience with the VTI parameters. This feature of the new parameterization style holds for even the long-wavelength components of

  5. Critical thickness of high structural quality SrTiO{sub 3} films grown on orthorhombic (101) DyScO{sub 3}.

    Energy Technology Data Exchange (ETDEWEB)

    Biegalski, M. D.; Trolier-McKinstry, S.; Nelson, C. T.; Schlom, D. G.; Fong, D. D.; Eastman, J. A.; Fuoss, P. H.; Streiffer, S. K.; Heeg, T.; Schubert, J.; Tian, W.; Pan, X. Q.; Hawley, M. E.; Bernhagen, M.; Reiche, P.; Uecker, R.; Pennsylvania State Univ.; Forschungszentrum Julich; Univ. Michigan; LANL; Max-Born-Strabe

    2008-12-01

    Strained epitaxial SrTiO{sub 3} films were grown on orthorhombic (101) DyScO{sub 3} substrates by reactive molecular-beam epitaxy. The epitaxy of this substrate/film combination is cube on cube with a pseudocubic out-of-plane (001) orientation. The strain state and structural perfection of films with thicknesses ranging from 50 to 1000 {angstrom} were examined using x-ray scattering. The critical thickness at which misfit dislocations was introduced was between 350 and 500 {angstrom}. These films have the narrowest rocking curves (full width at half maximum) ever reported for any heteroepitaxial oxide film (0.0018{sup o}). Only a modest amount of relaxation is seen in films exceeding the critical thicknesses even after postdeposition annealing at 700 C in 1 atm of oxygen. The dependence of strain relaxation on crystallographic direction is attributed to the anisotropy of the substrate. These SrTiO{sub 3} films show structural quality more typical of semiconductors such as GaAs and silicon than perovskite materials; their structural relaxation behavior also shows similarity to that of compound semiconductor films.

  6. Tools for magnetostructural correlations for the 3d{sup 8}({sup 3}A{sub 2} state) ions at orthorhombic sites: Comparative study with applications to Ni{sup 2+} ions in Y{sub 2}BaNiO{sub 5} and Nd{sub 2}BaNiO{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Gnutek, P. [Modeling in Spectroscopy Group, Institute of Physics, West Pomeranian University of Technology Szczecin, Al. Piastów 17, 70-310 Szczecin (Poland); Açıkgöz, M., E-mail: macikgoz@bahcesehir.edu.tr [Faculty of Arts and Sciences, Bahcesehir University, Beşiktaş, 34353 Istanbul (Turkey); Rudowicz, C. [Modeling in Spectroscopy Group, Institute of Physics, West Pomeranian University of Technology Szczecin, Al. Piastów 17, 70-310 Szczecin (Poland)

    2015-01-15

    Three approaches are employed to study magnetostructural correlations for the 3d{sup 8}({sup 3}A{sub 2} state) ions at orthorhombic sites in crystals: (i) the higher-order perturbation theory (PT) of the microscopic spin Hamiltonian (MSH) parameters, (ii) the crystal field (CF) analysis (CFA) within all 3d{sup 8} states combined with the superposition model (SPM) calculations of CF parameters, and (iii) the second-order PT of MSH parameters. A comparative study is carried out to assess the merit of each modeling approach. These approaches enable predictions of the orthorhombic zero-field splitting parameters (ZFSPs) for the 3d{sup 8} ions at orthorhombic sites. Hence, correlation of the magnetic and spectroscopic properties with the structural ones may be considered. The approach (i) and (iii) take into account only the spin–orbit coupling (SOC) and a limited set of low lying states. Analysis of the expressions used in the approach (i) reveals discrepancies concerning: the sign of the SOC parameter, the cubic crystal field parameter Dq, the energy levels sequence, and numerical errors, which diminish its reliability. The distinction between the first- and second-kind orthorhombic symmetry is also elucidated. The approaches (i)–(iii) are applied for Ni{sup 2+} (S=1) ions in the Haldane gap systems Y{sub 2}BaNiO{sub 5} and Nd{sub 2}BaNiO{sub 5}. The contributions to the ZFSPs due to the spin–spin and spin–other–orbit interactions considered using the approach (ii) are found nearly insignificant as compared with the dominant SOC ones. The results indicate that the approach (i)—corrected and (iii) may be employed only as an approximation. The approach (ii) together with the SPM/CFP modeling appear to be preferable and more reliable tools to study magnetostructural correlations and thus spectroscopic and magnetic properties of the 3d{sup 8}({sup 3}A{sub 2} state) ions at orthorhombic sites in crystals. - Highlights: • Magnetostructural correlations for 3d

  7. A new superhard carbon allotrope: Orthorhombic C20

    Science.gov (United States)

    Wei, Qun; Zhao, Chenyang; Zhang, Meiguang; Yan, Haiyan; Zhou, Yingjiao; Yao, Ronghui

    2018-06-01

    A new superhard carbon orthorhombic allotrope oC20 is proposed, which exhibits distinct topologies including C4, C3 and two types of C6 carbon rings. The calculated elastic constants and phonon spectra reveal that oC20 is mechanically and dynamically stable at ambient pressure. The calculated electronic band structure of oC20 shows that it is an indirect band gap semiconductor with a band gap of 4.46 eV. The Vickers hardness of oC20 is 75 GPa. The calculated tensile and shear strength indicate that the weakest tensile strength is 64 GPa and the weakest shear strength is 48 GPa, which means oC20 is a potential superhard material.

  8. Optimal Full Waveform Inversion Strategy in Azimuthally Rotated Elastic Orthorhombic Media

    KAUST Repository

    Oh, Juwon

    2017-05-26

    The elastic orthorhombic assumption is one of the most practical Earth models that takes into account the horizontal anisotropic layering and vertical fracture network. In this model, the rotation angle of the vertical planes of symmetry is a crucial parameter needed to increase the convergence of an anisotropic full waveform inversion (FWI) as well as to provide the fracture geometry along azimuthal direction. As an initial step, we investigate the possibility of recovering the azimuth angle via FWI, which may offer high-resolution information. We first utilize our new parameterization with deviation parameters, which provides the opportunity for multi-stage FWI. Based on the radiation patterns and gradient directions of each parameter, we show that the azimuth angle mainly affects the parameters that have azimuth-dependent radiation patterns, so that we can hierarchically build up the subsurface model from isotropic to VTI to azimuthally rotated orthorhombic models with less trade-offs. From the numerical example for a synthetic 3D model, we expect that both a deviation parameter and the azimuth angle can be recovered in the last stage of FWI with minimum trade-offs.

  9. High-resolution resonant magnetic x-ray scattering on TbNi2B2C: Determination of the modulation wave vector in the orthorhombic phase

    International Nuclear Information System (INIS)

    Song, C.; Wermeille, D.; Goldman, A. I.; Canfield, P. C.; Rhee, J. Y.; Harmon, B. N.

    2001-01-01

    Resonant magnetic x-ray scattering measurements have been performed on a single crystal of TbNi 2 B 2 C to uniquely determine the modulation wave vector in the low-temperature orthorhombic phase. Below the transition temperature of 14.4(±0.1)K, two magnetic satellite peaks develop, centered on (h00) orth charge reflections. Our study shows that the longitudinal modulation of the magnetic moment is along the longer basal plane axes of the orthorhombic phase. Power law fits to the temperature dependence of the structural distortion, a/b-1, and the magnetic scattering intensity result in the same exponent, β, and transition temperature evidencing explicitly that the structural phase transition is magneto-elastic in origin

  10. Exciton-phonon coupling in a CsPbBr3 single nanocrystal

    Science.gov (United States)

    Ramade, Julien; Andriambariarijaona, Léon Marcel; Steinmetz, Violette; Goubet, Nicolas; Legrand, Laurent; Barisien, Thierry; Bernardot, Frédérick; Testelin, Christophe; Lhuillier, Emmanuel; Bramati, Alberto; Chamarro, Maria

    2018-02-01

    We have performed micro-photoluminescence measurements on a single CsPbBr3 nanocrystal (NC) with a size comparable to the Bohr diameter (7 nm). When the NC has an orthorhombic crystal symmetry, we observe an exciton fine structure composed of three peaks linearly polarized. We took advantage of the polarization properties of micro-photoluminescence to monitor in situ both the energy and linewidth of individual peaks when increasing temperature. We reveal that two regimes exist, at low and high temperature, which are dominated by acoustic or longitudinal optical phonon (Fröhlich term) couplings, respectively. The acoustic contribution does not change when the energy of the excitonic transition varies in the range of 2.46-2.62 eV, i.e., with NC sizes corresponding to this range. We find that line broadening is mainly ruled by the Fröhlich term, which is consistent with the polar nature of CsPbBr3.

  11. Effective ellipsoidal models for wavefield extrapolation in tilted orthorhombic media

    KAUST Repository

    Waheed, Umair Bin

    2016-04-22

    Wavefield computations using the ellipsoidally anisotropic extrapolation operator offer significant cost reduction compared to that for the orthorhombic case, especially when the symmetry planes are tilted and/or rotated. However, ellipsoidal anisotropy does not provide accurate wavefield representation or imaging for media of orthorhombic symmetry. Therefore, we propose the use of ‘effective ellipsoidally anisotropic’ models that correctly capture the kinematic behaviour of wavefields for tilted orthorhombic (TOR) media. We compute effective velocities for the ellipsoidally anisotropic medium using kinematic high-frequency representation of the TOR wavefield, obtained by solving the TOR eikonal equation. The effective model allows us to use the cheaper ellipsoidally anisotropic wave extrapolation operators. Although the effective models are obtained by kinematic matching using high-frequency asymptotic, the resulting wavefield contains most of the critical wavefield components, including frequency dependency and caustics, if present, with reasonable accuracy. The proposed methodology offers a much better cost versus accuracy trade-off for wavefield computations in TOR media, particularly for media of low to moderate anisotropic strength. Furthermore, the computed wavefield solution is free from shear-wave artefacts as opposed to the conventional finite-difference based TOR wave extrapolation scheme. We demonstrate applicability and usefulness of our formulation through numerical tests on synthetic TOR models. © 2016 Institute of Geophysics of the ASCR, v.v.i

  12. Waveform inversion for orthorhombic anisotropy with P-waves: feasibility & resolution

    KAUST Repository

    Kazei, Vladimir; Alkhalifah, Tariq Ali

    2018-01-01

    Various parameterizations have been suggested to simplify inversions of first arrivals, or P −waves, in orthorhombic anisotropic media, but the number and type of retrievable parameters have not been decisively determined. We show that only six

  13. Preparation, structural, optical, electrical, and magnetic characterisation of orthorhombic GdCr{sub 0.3}Mn{sub 0.7}O{sub 3} multiferroic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Deepa; Bamzai, K.K. [Jammu Univ. (India). Crystal Growth and Materials Research Laboratory

    2017-04-01

    In this article, chromium-doped gadolinium manganate (GdCr{sub 0.3}Mn{sub 0.7}O{sub 3}) nanoparticles has been prepared by wet-chemical route in order to investigate their structural, optical, electrical, and room temperature magnetic properties. Microstructural and compositional analyses have been carried out by X-ray diffraction and scanning electron microscopy (SEM). Synthesised material is found to be in orthorhombic crystal structure with Pbnm space group. The spherical morphology of the nanoparticles has been examined from the SEM images. Functional groups have been identified using Fourier transform infrared spectroscopy. Dielectric constant, dielectric loss, AC conductivity (σ{sub ac}), and activation energy in the range of 1 kHz-1 MHz from room temperature to high temperature (400 C) have been investigated. The frequency dependence of AC conductivity obeys the universal power law. The value of activation energy depends on increase in frequency. Room temperature magnetic behaviour suggests the material to be paramagnetic in nature.

  14. An evolution from 3D face-centered-cubic ZnSnO3 nanocubes to 2D orthorhombic ZnSnO3 nanosheets with excellent gas sensing performance

    International Nuclear Information System (INIS)

    Chen Yuejiao; Yu Ling; Li Qing; Wu Yan; Li Qiuhong; Wang Taihong

    2012-01-01

    We have successfully observed the development of three-dimensional (3D) face-centered-cubic ZnSnO 3 into two-dimensional (2D) orthorhombic ZnSnO 3 nanosheets, which is the first observation of 2D ZnSnO 3 nanostructures to date. The synthesis from 3D to 2D nanostructures is realized by the dual-hydrolysis-assisted liquid precipitation reaction and subsequent hydrothermal treatment. The time-dependent morphology indicates the transformation via a ‘dissolution–recrystallization’ mechanism, accompanied by a ‘further growth’ process. Furthermore, the 2D ZnSnO 3 nanosheets consist of smaller sized nanoflakes. This further increases the special specific surface area and facilitates their application in gas sensing. The 2D ZnSnO 3 nanosheets exhibit excellent gas sensing properties, especially through their ultra-fast response and recovery. When exposed to ethanol and acetone, the response rate is as fast as 0.26 s and 0.18 s, respectively, and the concentration limit can reach as low as 50 ppb of ethanol. All these results are much better than those reported so far. Our experimental results indicate an efficient approach to realize high-performance gas sensors. (paper)

  15. Secondary cell with orthorhombic alkali metal/manganese oxide phase active cathode material

    Science.gov (United States)

    Doeff, Marca M.; Peng, Marcus Y.; Ma, Yanping; Visco, Steven J.; DeJonghe, Lutgard C.

    1996-01-01

    An alkali metal manganese oxide secondary cell is disclosed which can provide a high rate of discharge, good cycling capabilities, good stability of the cathode material, high specific energy (energy per unit of weight) and high energy density (energy per unit volume). The active material in the anode is an alkali metal and the active material in the cathode comprises an orthorhombic alkali metal manganese oxide which undergoes intercalation and deintercalation without a change in phase, resulting in a substantially linear change in voltage with change in the state of charge of the cell. The active material in the cathode is an orthorhombic structure having the formula M.sub.x Z.sub.y Mn.sub.(1-y) O.sub.2, where M is an alkali metal; Z is a metal capable of substituting for manganese in the orthorhombic structure such as iron, cobalt or titanium; x ranges from about 0.2 in the fully charged state to about 0.75 in the fully discharged state, and y ranges from 0 to 60 atomic %. Preferably, the cell is constructed with a solid electrolyte, but a liquid or gelatinous electrolyte may also be used in the cell.

  16. Theoretical investigations of the optical and EPR spectra for trivalent cerium and ytterbium ions in orthorhombic YF{sub 3} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hong-Gang, E-mail: kezhouliu@163.com; Zheng, Wen-Chen

    2016-09-01

    The optical spectra and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for trivalent cerium and ytterbium ions in YF{sub 3} crystal with orthorhombic structure are investigated together by the complete diagonalization (of energy matrix) method (CDM). The obtained results are in reasonable agreement with the experimental ones. More importantly, two magnetically nonequivalent centers in YF{sub 3} crystal observed in EPR experiments are confirmed and ascribed to their specific positions in a unit cell by our calculations based on superposition model (SPM) analysis. Such identification of local sites with different magnetic properties would help us to understand not only the EPR spectra and magnetic susceptibility of other lanthanide ions doped in crystals with the same structure as YF{sub 3} but also the energy transfer scheme between two lanthanide ions occupying such two sites. All results are discussed carefully.

  17. Elastic properties of nano structured AZrO3 (A=Ba, Sr) single perovskites

    International Nuclear Information System (INIS)

    Pazhani, R.; Thomas, J.K.; Moses Ezhil Raj, A.; Solomon, S.; Bena Jothy, V.; Mathai, K.C.

    2011-01-01

    Nanocrystals of barium zirconate and strontium zirconate AZrO 3 (A=Ba and Sr) were synthesized by a unique self-sustained single-step combustion of an aqueous solution, containing Ba, Sr and Zr ions by using citric acid as complexing agent and liquor ammonia as fuel, thus giving rise to phase pure AZrO 3 nanopowder. In this process, a single phase pure nanopowder of AZrO 3 has been obtained without the need of calcination steps. The formation and stability of the compound was confirmed through the tolerance factor on the basis of the ionic radii of all the atoms of the compound. Phase-purity of the as-prepared powders was examined using X-ray diffraction. As-prepared powder was single phase, crystalline, and composed of uniform particles with sizes 20-30 nm. The crystal structure of AZrO 3 are respective cubic (Pm3-bar m, a=4.1839A) and orthorhombic (Pnma, a=5.7937A, b=8.17648A and c=5.7694A). Annealed samples of SrZrO 3 has improved crystal structure with a=5.764A, b=8.2292A and c=5.7989A, comparable to the standards. Microstrain acting on all the planes of the material is positive which indicates presence of tensile stress on the material. The calculated compressive stress on the surface of' the nanopowder is of the order 0.213 GPa to -0.274 GPa for BaZrO 3 and 4.443 GPa to -0.220 GPa for SrZrO 3 along various planes of the particles. (author)

  18. An efficient wave extrapolation method for tilted orthorhombic media using effective ellipsoidal models

    KAUST Repository

    Waheed, Umair bin

    2014-08-01

    The wavefield extrapolation operator for ellipsoidally anisotropic (EA) media offers significant cost reduction compared to that for the orthorhombic case, especially when the symmetry planes are tilted and/or rotated. However, ellipsoidal anisotropy does not provide accurate focusing for media of orthorhombic anisotropy. Therefore, we develop effective EA models that correctly capture the kinematic behavior of the wavefield for tilted orthorhombic (TOR) media. Specifically, we compute effective source-dependent velocities for the EA model using kinematic high-frequency representation of the TOR wavefield. The effective model allows us to use the cheaper EA wavefield extrapolation operator to obtain approximate wavefield solutions for a TOR model. Despite the fact that the effective EA models are obtained by kinematic matching using high-frequency asymptotic, the resulting wavefield contains most of the critical wavefield components, including the frequency dependency and caustics, if present, with reasonable accuracy. The methodology developed here offers a much better cost versus accuracy tradeoff for wavefield computations in TOR media, particularly for media of low to moderate complexity. We demonstrate applicability of the proposed approach on a layered TOR model.

  19. An efficient wave extrapolation method for tilted orthorhombic media using effective ellipsoidal models

    KAUST Repository

    Waheed, Umair bin; Alkhalifah, Tariq Ali

    2014-01-01

    The wavefield extrapolation operator for ellipsoidally anisotropic (EA) media offers significant cost reduction compared to that for the orthorhombic case, especially when the symmetry planes are tilted and/or rotated. However, ellipsoidal anisotropy does not provide accurate focusing for media of orthorhombic anisotropy. Therefore, we develop effective EA models that correctly capture the kinematic behavior of the wavefield for tilted orthorhombic (TOR) media. Specifically, we compute effective source-dependent velocities for the EA model using kinematic high-frequency representation of the TOR wavefield. The effective model allows us to use the cheaper EA wavefield extrapolation operator to obtain approximate wavefield solutions for a TOR model. Despite the fact that the effective EA models are obtained by kinematic matching using high-frequency asymptotic, the resulting wavefield contains most of the critical wavefield components, including the frequency dependency and caustics, if present, with reasonable accuracy. The methodology developed here offers a much better cost versus accuracy tradeoff for wavefield computations in TOR media, particularly for media of low to moderate complexity. We demonstrate applicability of the proposed approach on a layered TOR model.

  20. DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

    International Nuclear Information System (INIS)

    Reshak, Ali H.; Jamal, Morteza

    2012-01-01

    Highlights: ► A new package for calculating elastic constants of orthorhombic structure is released. ► The package called ortho-elastic. ► It is compatible with [FP-(L)APW+lo] method implemented in WIEN2k code. ► Several orthorhombic structure compounds were used to test the new package. ► Elastic constants calculated using this package show good agreement with experiment. - Abstract: A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E ″ (ε) of polynomial fit E=E(ε) of energy vs strains at zero strain (ε=0), used to calculate the orthorhombic elastic constants.

  1. Fine structure of excitons and electron-hole exchange energy in polymorphic CsPbBr3 single nanocrystals.

    Science.gov (United States)

    Ramade, Julien; Andriambariarijaona, Léon Marcel; Steinmetz, Violette; Goubet, Nicolas; Legrand, Laurent; Barisien, Thierry; Bernardot, Frédérick; Testelin, Christophe; Lhuillier, Emmanuel; Bramati, Alberto; Chamarro, Maria

    2018-04-05

    All inorganic CsPbX3 (X = Cl, Br, I) nanocrystals (NCs) belong to the novel class of confined metal-halide perovskites which are currently arousing enthusiasm and stimulating huge activity across several fields of optoelectronics due to outstanding properties. A deep knowledge of the band-edge excitonic properties of these materials is thus crucial to further optimize their performances. Here, high-resolution photoluminescence (PL) spectroscopy of single bromide-based NCs reveals the exciton fine structure in the form of sharp peaks that are linearly polarized and grouped in doublets or triplets, which directly mirror the adopted crystalline structure, tetragonal (D4h symmetry) or orthorhombic (D2h symmetry). Intelligible equations are found that show how the fundamental parameters (spin-orbit coupling, ΔSO, crystal field term, T, and electron-hole exchange energy, J) rule the energy spacings in doublets and triplets. From experimental data, fine estimations of each parameter are obtained. The analysis of the absorption spectra of an ensemble of NCs with a "quasi-bulk" behavior leads to ΔSO = 1.20 ± 0.06 eV and T = -0.34 ± 0.05 eV in CsPbBr3. The study of individual luminescence responses of NCs having sizes comparable to the exciton Bohr diameter, 7 nm, allows us to estimate the value of J to be around ≈3 meV in both tetragonal and orthorhombic phases. This value is already enhanced by confinement.

  2. Direct observation of anisotropic small-hole polarons in an orthorhombic structure of BiV O4 films

    Science.gov (United States)

    Chaudhuri, A.; Mandal, L.; Chi, X.; Yang, M.; Scott, M. C.; Motapothula, M.; Yu, X. J.; Yang, P.; Shao-Horn, Y.; Venkatesan, T.; Wee, A. T. S.; Rusydi, A.

    2018-05-01

    Here, we report an anisotropic small-hole polaron in an orthorhombic structure of BiV O4 films grown by pulsed-laser deposition on yttrium-doped zirconium oxide substrate. The polaronic state and electronic structure of BiV O4 films are revealed using a combination of polarization-dependent x-ray absorption spectroscopy at V L3 ,2 edges, spectroscopic ellipsometry, x-ray photoemission spectroscopies, and high-resolution x-ray diffraction with the support of first-principles calculations. We find that in the orthorhombic phase, which is slightly different from the conventional pucherite structure, the unoccupied V 3d orbitals and charge inhomogeneities lead to an anisotropic small-hole polaron state. Our result shows the importance of the interplay of charge and lattice for the formation of a hole polaronic state, which has a significant impact in the electrical conductivity of BiV O4 , hence its potential use as a photoanode for water splitting.

  3. Elaboration and characterization of a KCl single crystal doped with nanocrystals of a Sb2O3 semiconductor

    International Nuclear Information System (INIS)

    Bouhdjer, L.; Addala, S.; Halimi, O.; Boudine, B.; Sebais, M.; Chala, A.

    2013-01-01

    Undoped and doped KCl single crystals have been successfully elaborated via the Czochralski (Cz) method. The effects of dopant Sb 2 O 3 nanocrystals on structural and optical properties were investigated by a number of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDAX) analysis, UV-visible and photoluminescence (PL) spectrophotometers. An XRD pattern of KCl:Sb 2 O 3 reveals that the Sb 2 O 3 nanocrystals are in the well-crystalline orthorhombic phase. The broadening of diffraction peaks indicated the presence of a Sb 2 O 3 semiconductor in the nanometer size regime. The shift of absorption and PL peaks is observed near 334 nm and 360 nm respectively due to the quantum confinement effect in Sb 2 O 3 nanocrystals. Particle sizes calculated from XRD studies agree fairly well with those estimated from optical studies. An SEM image of the surface KCl:Sb 2 O 3 single crystal shows large quasi-spherical of Sb 2 O 3 crystallites scattered on the surface. The elemental analysis from EDAX demonstrates that the KCl:Sb 2 O 3 single crystal is slightly rich in oxygen and a source of excessive quantities of oxygen is discussed. (semiconductor materials)

  4. Optimal Full Waveform Inversion Strategy in Azimuthally Rotated Elastic Orthorhombic Media

    KAUST Repository

    Oh, Juwon; Alkhalifah, Tariq Ali

    2017-01-01

    The elastic orthorhombic assumption is one of the most practical Earth models that takes into account the horizontal anisotropic layering and vertical fracture network. In this model, the rotation angle of the vertical planes of symmetry is a

  5. Phase transition of the orthorhombic fluorite-related compounds Ln{sub 3}IrO{sub 7} (Ln = Pr, Nd, Sm, Eu)

    Energy Technology Data Exchange (ETDEWEB)

    Hinatsu, Yukio, E-mail: hinatsu@sci.hokudai.ac.j [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Doi, Yoshihiro; Nishimine, Hiroaki; Wakeshima, Makoto [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Sato, Mineo [Department of Chemistry and Chemical Engineering, Faculty of Engineering, Niigata University, 8050 Ikarashi 2-nocho, Niigata 950-2181 (Japan)

    2009-12-04

    Rare earth iridium oxides Ln{sub 3}IrO{sub 7} (Ln = Pr, Nd, Sm, and Eu) were prepared and their structures were determined by X-ray diffraction measurements. At room temperature, Pr{sub 3}IrO{sub 7} crystallized in an orthorhombic superstructure of cubic fluorite with space group Cmcm. The differential thermal analysis (DTA) and specific heat measurements for Ln{sub 3}IrO{sub 7} (Ln = Pr, Nd, Sm, and Eu) showed a phase transition at 262, 342, 420, and 485 K, respectively. At low temperatures, Ln{sub 3}IrO{sub 7} crystallized in a monoclinic structure with the space group P2{sub 1}/n. The transition temperatures increased with decreasing the ionic radius of rare earths, which indicates that the transition is stress-induced and occurs with the lattice contraction on cooling. These results for Ln{sub 3}IrO{sub 7} were compared with the phase transitions observed for Ln{sub 3}MoO{sub 7}, Ln{sub 3}RuO{sub 7}, Ln{sub 3}ReO{sub 7}, and Ln{sub 3}OsO{sub 7}.

  6. Single crystal growth, magnetic and thermal properties of perovskite YFe{sub 0.6}Mn{sub 0.4}O{sub 3} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Tao [School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418 (China); Synthetio Single Crystal Research Center, Shanghai Institute of Ceramic, Chinese Academy of Sciences, Shanghai 200050 (China); Key Laboratory of Transparent and Opto-functional Inorganic Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Shen, Hui, E-mail: hshen@sit.edu.cn [School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418 (China); Zhao, Xiangyang; Man, Peiwen [Synthetio Single Crystal Research Center, Shanghai Institute of Ceramic, Chinese Academy of Sciences, Shanghai 200050 (China); Key Laboratory of Transparent and Opto-functional Inorganic Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Wu, Anhua, E-mail: wuanhua@mail.sic.ac.cn [Synthetio Single Crystal Research Center, Shanghai Institute of Ceramic, Chinese Academy of Sciences, Shanghai 200050 (China); Key Laboratory of Transparent and Opto-functional Inorganic Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Su, Liangbi [Synthetio Single Crystal Research Center, Shanghai Institute of Ceramic, Chinese Academy of Sciences, Shanghai 200050 (China); Key Laboratory of Transparent and Opto-functional Inorganic Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Xu, Jiayue, E-mail: xujiayue@sit.edu.cn [School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418 (China)

    2016-11-01

    High quality YFe{sub 0.6}Mn{sub 0.4}O{sub 3} single crystal was grown by floating zone technique using a four-mirror-image-furnace under flowing air. Powder X-ray diffraction gives well evidence that the specimen has an orthorhombic structure, with space group Pbnm. Temperature dependence of the magnetizations of YFe{sub 0.6}Mn{sub 0.4}O{sub 3} single crystal were studied under ZFC and FC modes in the temperature range from 5 K to 400 K. A clear spin reorientation transition behavior (Γ{sub 4}→Γ{sub 1}) is observed in the temperature range of 322–316 K, due to the substitution of Mn at the Fe site of YFeO{sub 3}. Its Néel temperature is around 385 K. Moreover, the spin reorientation is verified by the change of magnetic hysteresis loops of the sample along [001] axis in the temperature range of 50–385 K. The thermal properties of the sample were measured by the differential scanning calorimeter (DSC) from 300 K to 500 K, which also clearly appear anomaly in the spin reorientation region. - Highlights: • High quality YFe{sub 0.6}Mn{sub 0.4}O{sub 3} single crystal was grown by floating zone technique. • The thermal properties appear anomaly in the spin reorientation region. • A clear spin reorientation transition behavior (Γ{sub 4}→Γ{sub 1}) is observed in the temperature range of 322–316 K, due to the substitution of Mn at the Fe site of YFeO{sub 3}.

  7. Solid-solid synthesis and structural phase transition process of SmF3

    Science.gov (United States)

    Yan, Qi-Cao; Guo, Xing-Min

    2018-04-01

    Mazes of contradictory conclusions have been obtained by previous researches about structural phase transition process of SmF3. In this paper, the single crystals of SmF3 (hexagonal and orthorhombic) were prepared by solid-solid synthesis, which have shown gradual changes in crystal growth modes with the increase temperature and holding time. Furthermore, we propose the phase transition process of in SmF3. Hexagonal symmetry of SmF3 (space group Pnma) was prepared firstly by heating Sm2O3 and NH4HF2 over 40 min at 270 °C. And then orthorhombic symmetry of SmF3 (space group P63mc) was obtained by heating hexagonal symmetry over 10 h at 650 °C. The reaction of SmF3 (hexagonal) = SmF3 (orthorhombic) is extremely sluggish at a low temperature (less than 650 °C), which was seen as a Mixed Grown Region.

  8. Exchange bias and strain effect co-modulated magnetic symmetry in La0.6Sr0.4MnO3/orthorhombic-YMnO3 multiferroic heterostructures

    Science.gov (United States)

    Zheng, Dongxing; Gong, Junlu; Jin, Chao; Li, Peng; Feng, Liefeng; Bai, Haili

    2017-06-01

    The exchange bias and strain effect co-modulated magnetic symmetry in all oxide La0.6Sr0.4MnO3 (LSMO) and orthorhombic YMnO3 (YMO) multiferroic heterostructures were studied. Because of the lattice mismatch between the LSMO and YMO layers, the LSMO layer exhibits a 90° rotation growth on the YMO layer. The strain induced growth not only leads to a 90° phase shift in the anisotropic magnetoresistance (AMR) curves, but also brings a two-fold symmetric magnetoelastic coupling energy along the LSMO [1 1 0] direction. With the incorporation of magnetoelastic coupling energy and exchange coupling energy, the exchange bias induced torque shows a phase shift and causes the asymmetry of the peak position and value in the AMR curves. This work illustrates a modulated magnetic symmetry in ferromagnetic/multiferroic systems by interfacial exchange coupling and strain effect, which will benefit the design of magnetoelectric devices.

  9. Exchange bias and strain effect co-modulated magnetic symmetry in La0.6Sr0.4MnO3/orthorhombic-YMnO3 multiferroic heterostructures

    KAUST Repository

    Zheng, Dongxing

    2017-05-03

    The exchange bias and strain effect co-modulated magnetic symmetry in all oxide La0.6Sr0.4MnO3 (LSMO) and orthorhombic YMnO3 (YMO) multiferroic heterostructures were studied. Because of the lattice mismatch between the LSMO and YMO layers, the LSMO layer exhibits a 90° rotation growth on the YMO layer. The strain induced growth not only leads to a 90° phase shift in the anisotropic magnetoresistance (AMR) curves, but also brings a two-fold symmetric magnetoelastic coupling energy along the LSMO $[1\\\\,1\\\\,0]$ direction. With the incorporation of magnetoelastic coupling energy and exchange coupling energy, the exchange bias induced torque shows a phase shift and causes the asymmetry of the peak position and value in the AMR curves. This work illustrates a modulated magnetic symmetry in ferromagnetic/multiferroic systems by interfacial exchange coupling and strain effect, which will benefit the design of magnetoelectric devices.

  10. Exchange bias and strain effect co-modulated magnetic symmetry in La0.6Sr0.4MnO3/orthorhombic-YMnO3 multiferroic heterostructures

    KAUST Repository

    Zheng, Dongxing; Gong, Junlu; Jin, Chao; Li, Peng; Feng, Liefeng; Bai, Haili

    2017-01-01

    The exchange bias and strain effect co-modulated magnetic symmetry in all oxide La0.6Sr0.4MnO3 (LSMO) and orthorhombic YMnO3 (YMO) multiferroic heterostructures were studied. Because of the lattice mismatch between the LSMO and YMO layers, the LSMO layer exhibits a 90° rotation growth on the YMO layer. The strain induced growth not only leads to a 90° phase shift in the anisotropic magnetoresistance (AMR) curves, but also brings a two-fold symmetric magnetoelastic coupling energy along the LSMO $[1\\,1\\,0]$ direction. With the incorporation of magnetoelastic coupling energy and exchange coupling energy, the exchange bias induced torque shows a phase shift and causes the asymmetry of the peak position and value in the AMR curves. This work illustrates a modulated magnetic symmetry in ferromagnetic/multiferroic systems by interfacial exchange coupling and strain effect, which will benefit the design of magnetoelectric devices.

  11. Growth and characterization of lead-free (K,Na)NbO3-based piezoelectric single crystals

    International Nuclear Information System (INIS)

    Liu, Hairui

    2016-01-01

    ) For individual elements, segregation coefficients highly rely on the initial concentration in the liquid solution. The systematic discussion in this work contributes to future composition design in KNN-based crystals. (ii) A competition between elements occupied on the same lattice site was found. (iii) The very low Li segregation coefficient in the KNN matrix is importantly responsible for the occurrence of a secondary phase with the tetragonal tungsten bronze structure. (iv) The observed optically-cloudy regions in as-grown KNN-based single crystals decrease the electrical response and can be reduced by thermal treatment with slow cooling. In the second part of the thesis we used three approaches to enhance the piezoelectric and ferroelectric behavior of KNN-based single crystals, which is shown in Chapter 5. Chemical substitution with Ta or Sb ions indicates that enhanced electromechanical response is achieved when the orthorhombic-tetragonal phase transition temperature is in the proximity of room temperature, as previously reported for polycrystalline ceramics. Thermal treatment in pure O 2 atmosphere resulted in a twofold increase of the piezoelectric coefficient and ferroelectric parameters (maximum and remanent polarization) of a (K,Na,Li)(Ta,Nb,Sb)O 3 single crystal. The up-to-date highest room-temperature piezoelectric coefficient in annealed KNN-based single crystals of 732 pC/N was obtained, which is attributed to the lower defect concentration after the thermal treatment. The third approach, doping with a small amount of transition metal Mn ions in (K,Na,Li)(Ta,Nb)O 3 single crystals, is also presented. Orientation dependence of electromechanical properties in Chapter 6 indicates that high maximum polarization, remanent polarization, coercive field, maximum strain, and negative strain were observed when the electric field was applied along one of the spontaneous polarization vectors in both tetragonal and orthorhombic phases. This is related to the effect

  12. Comparison of orthorhombic and alpha-two titanium aluminides as matrices for continuous SiC-reinforced composites

    International Nuclear Information System (INIS)

    Smith, P.R.; Graves, J.A.; Rhodes, C.G.

    1994-01-01

    The attributes of an orthorhombic Ti aluminide alloy, Ti-21Al-22Nb (at. pct), and an alpha-two Ti aluminide alloy, Ti-24Al-11Nb (at. pct), for use as a matrix with continuous SiC (SCS-6) fiber reinforcement have been compared. Foil-fiber-foil processing was used to produce both unreinforced (''neat'') and unidirectional ''SCS-6'' reinforced panels. Microstructure of the Ti-24Al-11Nb matrix consisted of ordered Ti 3 Al (α 2 ) + disordered beta (β), while the Ti-21Al-22Nb matrix contained three phases: α 2 , ordered beta (β 0 ), and ordered orthorhombic (O). Fiber/matrix interface reaction zone growth kinetics at 982 C were examined for each composite system. Although both systems exhibited similar interface reaction products (i.e., mixed Ti carbides, silicides, and Ti-Al carbides), growth kinetics in the α 2 + β matrix composite were much more rapid than in the O + β 0 + α 2 matrix composite. Additionally, interfacial reaction in the α 2 + β composite resulted in a relatively large brittle matrix zone, depleted of beta phase, which was not present in the O + β 0 + α 2 matrix composite. Mechanical property measurements included room and elevated temperature tensile, thermal stability, thermal fatigue, thermomechanical fatigue (TMF), and creep. The three-phase orthorhombic-based alloy outperformed the α 2 + β alloy in all of these mechanical behavioral areas, on both an absolute and a specific (i.e., density corrected) basis

  13. The scattering potential of partial derivative wavefields in 3-D elastic orthorhombic media: an inversion prospective

    KAUST Repository

    Oh, Ju-Won

    2016-07-04

    Multiparameter full waveform inversion (FWI) applied to an elastic orthorhombic model description of the subsurface requires in theory a nine-parameter representation of each pixel of the model. Even with optimal acquisition on the Earth surface that includes large offsets, full azimuth, and multicomponent sensors, the potential for trade-off between the elastic orthorhombic parameters are large. The first step to understanding such trade-off is analysing the scattering potential of each parameter, and specifically, its scattering radiation patterns. We investigate such radiation patterns for diffraction and for scattering from a horizontal reflector considering a background isotropic model. The radiation patterns show considerable potential for trade-off between the parameters and the potentially limited resolution in their recovery. The radiation patterns of C11, C22, and C33 are well separated so that we expect to recover these parameters with limited trade-offs. However, the resolution of their recovery represented by recovered range of model wavenumbers varies between these parameters. We can only invert for the short wavelength components (reflection) of C33 while we can mainly invert for the long wavelength components (transmission) of the elastic coefficients C11 and C22 if we have large enough offsets. The elastic coefficients C13, C23, and C12 suffer from strong trade-offs with C55, C44, and C66, respectively. The trade-offs between C13 and C55, as well as C23 and C44, can be partially mitigated if we acquire P–SV and SV–SV waves. However, to reduce the trade-offs between C12 and C66, we require credible SH–SH waves. The analytical radiation patterns of the elastic constants are supported by numerical gradients of these parameters.

  14. Waveform inversion for orthorhombic anisotropy with P-waves: feasibility & resolution

    KAUST Repository

    Kazei, Vladimir

    2018-01-27

    Various parameterizations have been suggested to simplify inversions of first arrivals, or P −waves, in orthorhombic anisotropic media, but the number and type of retrievable parameters have not been decisively determined. We show that only six parameters can be retrieved from the dynamic linearized inversion of P −waves. These parameters are different from the six parameters needed to describe the kinematics of P −waves. Reflection-based radiation patterns from the P − P scattered waves are remapped into the spectral domain to allow for our resolution analysis based on the effective angle of illumination concept. Singular value decomposition of the spectral sensitivities from various azimuths, offset coverage scenarios, and data bandwidths allows us to quantify the resolution of different parameterizations, taking into account the signal-to-noise ratio in a given experiment. According to our singular value analysis, when the primary goal of inversion is determining the velocity of the P −waves, gradually adding anisotropy of lower orders (isotropic, vertically transversally isotropic, orthorhombic) in hierarchical parameterization is the best choice. Hierarchical parametrization reduces the tradeoff between the parameters and makes gradual introduction of lower anisotropy orders straightforward. When all the anisotropic parameters affecting P −wave propagation need to be retrieved simultaneously, the classic parameterization of orthorhombic medium with elastic stiffness matrix coefficients and density is a better choice for inversion. We provide estimates of the number and set of parameters that can be retrieved from surface seismic data in different acquisition scenarios. To set up an inversion process, the singular values determine the number of parameters that can be inverted and the resolution matrices from the parameterizations can be used to ascertain the set of parameters that can be resolved.

  15. Vapor-phase hydrothermal transformation of HTiOF3 intermediates into {001} faceted anatase single-crystalline nanosheets.

    Science.gov (United States)

    Liu, Porun; Wang, Yun; Zhang, Haimin; An, Taicheng; Yang, Huagui; Tang, Zhiyong; Cai, Weiping; Zhao, Huijun

    2012-12-07

    For the first time, a facile, one-pot hydrofluoric acid vapor-phase hydrothermal (HF-VPH) method is demonstrated to directly grow single-crystalline anatase TiO(2) nanosheets with 98.2% of exposed {001} faceted surfaces on the Ti substrate via a distinctive two-stage formation mechanism. The first stage produces a new intermediate crystal (orthorhombic HTiOF(3) ) that is transformed into anatase TiO(2) nanosheets during the second stage. The findings reveal that the HF-VPH reaction environment is unique and differs remarkably from that of liquid-phase hydrothermal processes. The uniqueness of the HF-VPH conditions can be readily used to effectively control the nanostructure growth. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Magnetic phase transitions and large mass enhancement in single crystal CaFe4As3

    International Nuclear Information System (INIS)

    Zhang Xiao-Dong; Wu Wei; Zheng Ping; Wang Nan-Lin; Luo Jian-Lin

    2012-01-01

    High quality single crystal CaFe 4 As 3 was grown by using the Sn flux method. Unlike layered CaFe 2 As 2 , CaFe 4 As 3 crystallizes in an orthorhombic three-dimensional structure. Two magnetic ordering transitions are observed at ∼ 90 K and ∼ 27 K, respectively. The high temperature transition is an antiferromagnetic(AF) ordering transition. However, the low temperature transition shows complex properties. It shows a ferromagnetic-like transition when a field is applied along b-axis, while antiferromagnetism-like transition when a field is applied perpendicular to b-axis. These results suggest that the low temperature transition at 27 K is a first-order transition from an AF state to a canted AF state. In addition, the low temperature electron specific heat coefficient reaches as high as 143 mJ/mol·K 2 , showing a heavy fermion behavior. (rapid communication)

  17. Raman spectroscopic studies of Nd{sub 0.75}Sm{sub 0.25}GaO{sub 3} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Nithya, R., E-mail: nithya@igcar.gov.in; Ravindran, T. R. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102, TN (India); Daniel, D. J. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam-603110, TN (India)

    2015-06-24

    Single crystals of Nd{sub 1-x}Sm{sub x}GaO{sub 3} (x= 0 and 0.25) were grown by a four mirror IR image furnace using floating zone technique. The crystals are characterized by X-ray diffraction and Raman spectroscopic measurements. NGO adopts orthorhombic structure with Pbnm symmetry and samarium substituted compound also exhibited the same structure as that of the pristine compound without secondary phases. Polarized Raman spectra are measured at ambient temperature in a back scattering geometry. Spectra exhibit low intensity first-order Raman bands. In addition, several high intensity second-order Raman bands have been observed in the frequency range 2000 to 4000 cm{sup −1}.

  18. Growth and characterization of lead-free (K,Na)NbO{sub 3}-based piezoelectric single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hairui

    2016-10-19

    : (i) For individual elements, segregation coefficients highly rely on the initial concentration in the liquid solution. The systematic discussion in this work contributes to future composition design in KNN-based crystals. (ii) A competition between elements occupied on the same lattice site was found. (iii) The very low Li segregation coefficient in the KNN matrix is importantly responsible for the occurrence of a secondary phase with the tetragonal tungsten bronze structure. (iv) The observed optically-cloudy regions in as-grown KNN-based single crystals decrease the electrical response and can be reduced by thermal treatment with slow cooling. In the second part of the thesis we used three approaches to enhance the piezoelectric and ferroelectric behavior of KNN-based single crystals, which is shown in Chapter 5. Chemical substitution with Ta or Sb ions indicates that enhanced electromechanical response is achieved when the orthorhombic-tetragonal phase transition temperature is in the proximity of room temperature, as previously reported for polycrystalline ceramics. Thermal treatment in pure O{sub 2} atmosphere resulted in a twofold increase of the piezoelectric coefficient and ferroelectric parameters (maximum and remanent polarization) of a (K,Na,Li)(Ta,Nb,Sb)O{sub 3} single crystal. The up-to-date highest room-temperature piezoelectric coefficient in annealed KNN-based single crystals of 732 pC/N was obtained, which is attributed to the lower defect concentration after the thermal treatment. The third approach, doping with a small amount of transition metal Mn ions in (K,Na,Li)(Ta,Nb)O{sub 3} single crystals, is also presented. Orientation dependence of electromechanical properties in Chapter 6 indicates that high maximum polarization, remanent polarization, coercive field, maximum strain, and negative strain were observed when the electric field was applied along one of the spontaneous polarization vectors in both tetragonal and orthorhombic phases. This is

  19. Structure of the orthorhombic form of human inosine triphosphate pyrophosphatase

    International Nuclear Information System (INIS)

    Porta, Jason; Kolar, Carol; Kozmin, Stanislav G.; Pavlov, Youri I.; Borgstahl, Gloria E. O.

    2006-01-01

    X-ray crystallographic analysis of human inosine triphosphate pyrophosphohydrolase provided the secondary structure and active-site structure at 1.6 Å resolution in an orthorhombic crystal form. The structure gives a framework for future structure–function studies employing site-directed mutagenesis and for the identification of substrate/product-binding sites. The structure of human inosine triphosphate pyrophosphohydrolase (ITPA) has been determined using diffraction data to 1.6 Å resolution. ITPA contributes to the accurate replication of DNA by cleansing cellular dNTP pools of mutagenic nucleotide purine analogs such as dITP or dXTP. A similar high-resolution unpublished structure has been deposited in the Protein Data Bank from a monoclinic and pseudo-merohedrally twinned crystal. Here, cocrystallization of ITPA with a molar ratio of XTP appears to have improved the crystals by eliminating twinning and resulted in an orthorhombic space group. However, there was no evidence for bound XTP in the structure. Comparison with substrate-bound NTPase from a thermophilic organism predicts the movement of residues within helix α1, the loop before α6 and helix α7 to cap off the active site when substrate is bound

  20. Electrically tunable polarizer based on 2D orthorhombic ferrovalley materials

    Science.gov (United States)

    Shen, Xin-Wei; Tong, Wen-Yi; Gong, Shi-Jing; Duan, Chun-Gang

    2018-03-01

    The concept of ferrovalley materials has been proposed very recently. The existence of spontaneous valley polarization, resulting from ferromagnetism, in such hexagonal 2D materials makes nonvolatile valleytronic applications realizable. Here, we introduce a new member of ferrovalley family with orthorhombic lattice, i.e. monolayer group-IV monochalcogenides (GIVMs), in which the intrinsic valley polarization originates from ferroelectricity, instead of ferromagnetism. Combining the group theory analysis and first-principles calculations, we demonstrate that, different from the valley-selective circular dichroism in hexagonal lattice, linearly polarized optical selectivity for valleys exists in the new type of ferrovalley materials. On account of the distinctive property, a prototype of electrically tunable polarizer is realized. In the ferrovalley-based polarizer, a laser beam can be optionally polarized in x- or y-direction, depending on the ferrovalley state controlled by external electric fields. Such a device can be further optimized to emit circularly polarized radiation with specific chirality and to realize the tunability for operating wavelength. Therefore, we show that 2D orthorhombic ferrovalley materials are the promising candidates to provide an advantageous platform to realize the polarizer driven by electric means, which is of great importance in extending the practical applications of valleytronics.

  1. Structure and magnetic properties of the orthorhombic n=2 Ruddlesden-Popper phases Sr3Co2O5+δ (δ=0.91, 0.64 and 0.38)

    International Nuclear Information System (INIS)

    Viciu, L.; Zandbergen, H.W.; Xu, Q.; Huang, Q.; Lee, M.; Cava, R.J.

    2006-01-01

    The reduced Ruddlesden-Popper phases, Sr 3 Co 2 O 5+δ with δ=0.91, 0.64 and 0.38, have been prepared in a nitrogen atmosphere. The crystal structures were determined by powder neutron diffraction. Oxygen vacancies are found both in O(3) and O(4) sites but the majority are along one crystallographic axis in the CoO 2 plane, inducing an orthorhombic distortion of the normally tetragonal n=2 Ruddelsden-Popper structure. Superstructures due to oxygen ordering are observed by electron microscopy. The magnetic measurements reveal complex behavior with some ferromagnetic interactions present for Sr 3 Co 2 O 5.91 and Sr 3 Co 2 O 5.64 . 64

  2. Application of perturbation theory to a P-wave eikonal equation in orthorhombic media

    KAUST Repository

    Stovas, Alexey; Masmoudi, Nabil; Alkhalifah, Tariq Ali

    2016-01-01

    The P-wave eikonal equation for orthorhombic (ORT) anisotropic media is a highly nonlinear partial differential equation requiring the solution of a sixth-order polynomial to obtain traveltimes, resulting in complex and time-consuming numerical

  3. Waveform inversion for orthorhombic anisotropy with P waves: feasibility and resolution

    Science.gov (United States)

    Kazei, Vladimir; Alkhalifah, Tariq

    2018-05-01

    Various parametrizations have been suggested to simplify inversions of first arrivals, or P waves, in orthorhombic anisotropic media, but the number and type of retrievable parameters have not been decisively determined. We show that only six parameters can be retrieved from the dynamic linearized inversion of P waves. These parameters are different from the six parameters needed to describe the kinematics of P waves. Reflection-based radiation patterns from the P-P scattered waves are remapped into the spectral domain to allow for our resolution analysis based on the effective angle of illumination concept. Singular value decomposition of the spectral sensitivities from various azimuths, offset coverage scenarios and data bandwidths allows us to quantify the resolution of different parametrizations, taking into account the signal-to-noise ratio in a given experiment. According to our singular value analysis, when the primary goal of inversion is determining the velocity of the P waves, gradually adding anisotropy of lower orders (isotropic, vertically transversally isotropic and orthorhombic) in hierarchical parametrization is the best choice. Hierarchical parametrization reduces the trade-off between the parameters and makes gradual introduction of lower anisotropy orders straightforward. When all the anisotropic parameters affecting P-wave propagation need to be retrieved simultaneously, the classic parametrization of orthorhombic medium with elastic stiffness matrix coefficients and density is a better choice for inversion. We provide estimates of the number and set of parameters that can be retrieved from surface seismic data in different acquisition scenarios. To set up an inversion process, the singular values determine the number of parameters that can be inverted and the resolution matrices from the parametrizations can be used to ascertain the set of parameters that can be resolved.

  4. Single-crystal study of the charge density wave metal LuNiC2

    Science.gov (United States)

    Steiner, S.; Michor, H.; Sologub, O.; Hinterleitner, B.; Höfenstock, F.; Waas, M.; Bauer, E.; Stöger, B.; Babizhetskyy, V.; Levytskyy, V.; Kotur, B.

    2018-05-01

    We report on single-crystal growth, single-crystal x-ray diffraction, physical properties, and density functional theory (DFT) electronic structure as well as Fermi surface calculations for two ternary carbides, LuCoC2 and LuNiC2. Electrical resistivity measurements reveal for LuNiC2 a charge density wave (CDW) transition at TCDW≃450 K and, for T >TCDW , a significant anisotropy of the electrical resistivity, which is lowest along the orthorhombic a axis. The analysis of x-ray superstructure reflections suggest a commensurate CDW state with a Peierls-type distortion of the Ni atom periodicity along the orthorhombic a axis. DFT calculations based on the CDW modulated monoclinic structure model of LuNiC2 as compared to results of the orthorhombic parent type reveal the formation of a partial CDW gap at the Fermi level which reduces the electronic density of states from N (EF)=1.03 states/eV f.u. without CDW to N (EF)=0.46 states/eV f.u. in the CDW state. The corresponding bare DFT Sommerfeld value of the latter, γDFTCDW=0.90 mJ/mol K2, reaches reasonable agreement with the experimental value γ =0.83 (5 ) mJ/mol K2 of LuNiC2. LuCoC2 displays a simple metallic behavior with neither CDW ordering nor superconductivity above 0.4 K. Its experimental Sommerfeld coefficient, γ =5.9 (1) mJ/mol K2, is in realistic correspondence with the calculated, bare Sommerfeld coefficient, γDFT=3.82 mJ/mol K2, of orthorhombic LuCoC2.

  5. Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm(x)Yb(2−x)TiO5 series

    International Nuclear Information System (INIS)

    Aughterson, Robert D.; Lumpkin, Gregory R.; Reyes, Massey de los; Sharma, Neeraj; Ling, Christopher D.; Gault, Baptiste; Smith, Katherine L.; Avdeev, Maxim; Cairney, Julie M.

    2014-01-01

    A series of single phase compounds with nominal stoichiometry Sm (x) Yb (2−x) TiO 5 (x=2, 1.4, 1, 0.6, and 0) have been successfully fabricated to generate a range of crystal structures covering the most common polymorphs previously discovered in the Ln 2 TiO 5 series (Ln=lanthanides and yttrium). Four of the five samples have not been previously fabricated in bulk, single phase form so their crystal structures are refined and detailed using powder synchrotron and single crystal x-ray diffraction, neutron diffraction and transmission electron microscopy. Based on the phase information from diffraction data, there are four crystal structure types in this series; orthorhombic Pnma, hexagonal P6 3 /mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. The cubic materials show modulated structures with variation between long and short range ordering and the variety of diffraction techniques were used to describe these complex crystal structure types. - Graphical abstract: A high resolution image of the compound Sm 0.6 Yb 1.4 TiO 5 showing contrast from lattice fringes and the corresponding fast Fourier transform (FFT) of the HREM image with pyrochlore related diffraction spots marked “P” and fluorite marked “F”. The crystal is oriented down the [1 1 0] zone axis based on the Fd-3m structure. The ideal crystal structure (no vacancies) of the cubic, pyrochlore-like (Sm 0.6 Yb 1.4 TiO 5 ). - Highlights: • First fabrication of bulk single-phase material with stoichiometry Sm 2 TiO 5 . • Systematic study of crystal structure types within Ln 2 TiO 5 series (Ln=lanthanides). • A novel technique using IFFT of HREM images to study cubic structures

  6. Growth, structural, optical, thermal and laser damage threshold studies of an organic single crystal: 1,3,5 – triphenylbenzene (TPB)

    International Nuclear Information System (INIS)

    Raja, R. Subramaniyan; Babu, G. Anandha; Ramasamy, P.

    2016-01-01

    Good quality single crystals of pure hydrocarbon 1,3,5-Triphenylbenzene (TPB) have been successfully grown using toluene as a solvent using controlled slow cooling solution growth technique. TPB crystallizes in orthorhombic structure with the space group Pna2 1 . The structural perfection of the grown crystal has been analysed by high resolution X-ray diffraction measurements. The range and percentage of the optical transmission are ascertained by recording the UV-vis spectrum. Thermo gravimetric analysis (TGA) and differential thermal analysis (DTA) were used to study its thermal properties. Powder second harmonic generation studies were carried out to explore its NLO properties. Laser damage threshold value has been determined using Nd:YAG laser operating at 1064 nm.

  7. Electronically-driven orthorhombic distortion in FeSe

    Science.gov (United States)

    Watson, Matthew; Davies, Nathaniel; Haghighirad, Amir; Narayanan, Arjun; Kim, Timur; Hoersch, Moritz; Blake, Samuel; Coldea, Amalia

    2015-03-01

    FeSe is structurally the simplest of Fe-based superconductors, and exhibits a tetragonal-to-orthorhombic structural transition at ~ 90 K, but no long-range magnetism at any temperature. We report measurements of the resistivity anisotropy in FeSe above Ts finding a large and divergent response to an applied strain, with a comparable magnitude and temperature-dependence to measurements in Ba(Fe1-xCox)2As2, but opposite sign. We compare this data with literature reports on NMR and our own ARPES data, which taken together indicate that the structural transition is electronically-driven with orbital degrees of freedom playing a central role. This work was supported by EPSRC, UK (EP/I004475/1) and Diamond Light Source.

  8. Enhancement of the antimicrobial properties of orthorhombic molybdenum trioxide by thermal induced fracturing of the hydrates

    Energy Technology Data Exchange (ETDEWEB)

    Shafaei, Shahram; Van Opdenbosch, Daniel [Technische Universität München (TUM), Chair for Biogenic Polymers, Schulgasse 16, D-94315 Straubing (Germany); Fey, Tobias [Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Department of Materials Science and Engineering 3: Glass and Ceramics, Martensstraße 5, D-91058 Erlangen (Germany); Koch, Marcus; Kraus, Tobias [INM, Leibniz Institute for New Materials, Campus D2 2, D-66123 Saarbrücken (Germany); Guggenbichler, Josef Peter [AMiSTec GmbH & Co. KG, Leitweg 23, A-6345 Kössen (Austria); Zollfrank, Cordt, E-mail: cordt.zollfrank@tum.de [Technische Universität München (TUM), Chair for Biogenic Polymers, Schulgasse 16, D-94315 Straubing (Germany)

    2016-01-01

    The oxides of the transition metal molybdenum exhibit excellent antimicrobial properties. We present the preparation of molybdenum trioxide dihydrate (MoO{sub 3} × 2H{sub 2}O) by an acidification method and demonstrate the thermal phase development and morphological evolution during and after calcination from 25 °C to 600 °C. The thermal dehydration of the material was found to proceed in two steps. Microbiological roll-on tests using Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa were performed and exceptional antimicrobial activities were determined for anhydrous samples with orthorhombic lattice symmetry and a large specific surface area. The increase in the specific surface area is due to crack formation and to the loss of the hydrate water after calcination at 300 °C. The results support the proposed antimicrobial mechanism for transition metal oxides, which based on a local acidity increase as a consequence of the augmented specific surface area. - Highlights: • Molybdenum trioxide dihydrate (MoO{sub 3} × 2H{sub 2}O) and anhydrous MoO{sub 3} after calcination exhibit exceptional antimicrobial activities • Especially the orthorhombic samples with a large specific surface area show excellent antimicrobial properties. • The increased specific surface area is due to crack formation and to loss of hydrate water after calcination at 300 °C. • Increased a local acidity as a consequence of the augmented surface area is related to the antimicrobial characteristics.

  9. Raman scattering in orthorhombic CuInS2 nanocrystals

    International Nuclear Information System (INIS)

    Dzhagan, V.M.; Valakh, M.Ya.; Litvinchuk, A.P.; Kruszynska, M.; Kolny-Olesiak, J.; Himcinschi, C.; Zahn, D.R.T.

    2014-01-01

    We report the results of non-resonant and resonant Raman scattering in orthorhombic nanocrystalline CuInS 2 semiconductor, supported by density functional first principle lattice dynamics calculations. A larger number of dominant phonon modes in comparison with standard tetragonal CuInS 2 phases is shown to be associated with peculiarities of cation sublattice ordering and is the ''fingerprint'' of the corresponding structural polymorph. Good overall agreement is found between theoretical and experimental phonon mode frequencies. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

    Science.gov (United States)

    Shimada, Kazuhiro

    2018-03-01

    We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

  11. Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure

    International Nuclear Information System (INIS)

    Catti, Michele

    2001-01-01

    The mechanism of the B3/B1 phase transition of SiC has been investigated by periodic LCAO-DFT least-enthalpy calculations. A new transformation pathway, based on a Pmm2 orthorhombic intermediate state with two SiC units per cell, is found to be energetically favored over the traditional R3m mechanism. The computed activation enthalpy is 0.75eV/SiC unit at the predicted transition pressure of 92GPa (B3LYP functional). Activation enthalpy and activation volume vs pressure are analyzed to characterize the kinetic aspects of the transformation

  12. Lithium extraction from orthorhombic lithium manganese oxide and the phase-transformation to spinel

    CSIR Research Space (South Africa)

    Gummow, RJ

    1993-12-01

    Full Text Available Orthorhombic LiMnO2 products, synthesised by the reaction of gamma-MnO2 and LiOH in argon at 600-620 degrees C using carbon as a reducing agent, have been evaluated as electrode materials in lithium cells. Products that contained a minor proportion...

  13. A second orthorhombic polymorph of (Z-3-(9-anthryl-1-(2-thienylprop-2-en-1-oneThis paper is dedicated to His Majesty King Bhumibol Adulyadej of Thailand (King Rama IX for his sustainable development of the country.

    Directory of Open Access Journals (Sweden)

    Suchada Chantrapromma

    2010-02-01

    Full Text Available The title heteroaryl chalcone, C21H14OS, is a second orthorhombic polymorph which crystallizes in the space group P212121. The structure was previously reported [Fun et al. (2009. Acta Cryst. E65, o2168-o2169] in the space group Pna21. The bond distances and angles are similar in both structures. In contrast, the overall crystal packing is different from that in the first orthorhombic Pna21 polymorph in which molecules were stacked into columns along the b axis and the thiophene units of two adjacent columns were stacked in a head to tail fashion. In the present polymorph, molecules are found to dimerize through a weak S...S interaction [3.6513 (7 Å] and these dimers are arranged into sheets parallel to the bc plane. There are no classical hydrogen bonds in the packing which features short C...O [3.2832 (2–3.6251 (9 Å], C...S [3.4879 (17–3.6251 (19 Å] and S...O [2.9948 (16 Å] contacts, together with C—H...π interactions. Similar contacts were found in the other polymorph.

  14. Thermal expansion of Cr2xFe2-2xMo3O12, Al2xFe2-2xMo3O12 and Al2xCr2-2xMo3O12 solid solutions

    International Nuclear Information System (INIS)

    Ari, M.; Jardim, P.M.; Marinkovic, B.A.; Rizzo, F.; Ferreira, F.F.

    2008-01-01

    The transition temperature from monoclinic to orthorhombic and the thermal expansion of the orthorhombic phase were investigated for three systems of the family A 2 M 3 O 12 : Cr 2x Fe 2-2x Mo 3 O 12 , Al 2x Fe 2-2x Mo 3 O 12 and Al 2x Cr 2-2x Mo 3 O 12 . It was possible to obtain a single-phase solid solution in all studied samples (x=0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1). A linear relationship between the transition temperature and the fraction of A 3+ cations (x) was observed for each system. In all orthorhombic solid solutions studied here the observed thermal expansion was anisotropic. These anisotropic thermal expansion properties of crystallographic axes a, b and c result in a low positive or near-zero overall linear coefficient of thermal expansion (α l =α V /3). The relationship between the size of A 3+ cations in A 2 M 3 O 12 and the coefficient of thermal expansion is discussed. Near-zero thermal expansion of Cr 2 Mo 3 O 12 is explained by the behavior of Cr-O and Mo-O bond distances, Cr-Mo non-bond distances and Cr-O-Mo bond angles with increasing temperature, estimated by Rietveld analysis of synchrotron X-ray powder diffraction data. - Graphical abstract: In this figure, all published overall linear coefficients of thermal expansion for orthorhombic A 2 M 3 O 12 family obtained through diffraction methods as a function of A 3+ cation radii size, together with dilatometric results, are plotted. Our results indicate that Cr 2 Mo 3 O 12 does not exactly follow the established relationship

  15. Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

    Directory of Open Access Journals (Sweden)

    Do Duc Cuong

    2015-11-01

    Full Text Available Strain effect on thermoelectricity of orthorhombic SnSe is studied using density function theory. The Seebeck coefficients are obtained by solving Boltzmann Transport equation (BTE with interpolated band energies. As expected from the crystal structure, calculated Seebeck coefficients are highly anisotropic, and agree well with experiment. Changes in the Seebeck coefficients are presented, when strain is applied along b and c direction with strength from -3% to +3%, where influence by band gaps and band dispersions are significant. Moreover, for compressive strains, the sign change of Seebeck coefficients at particular direction suggests that the bipolar transport is possible for SnSe.

  16. Raman scattering in orthorhombic CuInS{sub 2} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Dzhagan, V.M.; Valakh, M.Ya. [Institute of Semiconductors Physics, National Academy of Sciences of Ukraine, Kyiv (Ukraine); Litvinchuk, A.P. [Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, TX (United States); Kruszynska, M.; Kolny-Olesiak, J. [Energy and Semiconductor Research Laboratory, Department of Physics, Carl von Ossietzky University of Oldenburg (Germany); Himcinschi, C. [Institute of Theoretical Physics, TU Bergakademie Freiberg (Germany); Zahn, D.R.T. [Semiconductor Physics, Chemnitz University of Technology (Germany)

    2014-01-15

    We report the results of non-resonant and resonant Raman scattering in orthorhombic nanocrystalline CuInS{sub 2} semiconductor, supported by density functional first principle lattice dynamics calculations. A larger number of dominant phonon modes in comparison with standard tetragonal CuInS{sub 2} phases is shown to be associated with peculiarities of cation sublattice ordering and is the ''fingerprint'' of the corresponding structural polymorph. Good overall agreement is found between theoretical and experimental phonon mode frequencies. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. A simple route to the synthesis of single crystalline copper metagermanate nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Pei, L.Z., E-mail: lzpei@ahut.edu.cn [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Zhao, H.S. [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Tan, W. [Henkel Huawei Electronics Co. Ltd., Lian' yungang, Jiangsu 222006 (China); Yu, H.Y. [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Chen, Y.W. [Department of Materials Science, Fudan University, Shanghai 200433 (China); Zhang Qianfeng; Fan, C.G. [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China)

    2009-12-15

    Single crystalline copper metagermanate (CuGeO{sub 3}) nanowires with the diameter of 30-300 nm and length of longer than 100 {mu}m have been prepared by a simple hydrothermal deposition route. X-ray diffraction (XRD), selected area electron diffraction (SAED), high-resolution transmission electron microscopy (HRTEM) and Raman analyses confirm that the nanowires are orthorhombic single crystals with a main growth direction along <101>. Room temperature photoluminescence (PL) measurement shows a strong blue emission peak at 442 nm with a broad emission band. The blue emission may be ascribed to radiative recombination of oxygen vacancies and oxygen-germanium vacancies. The formation process of CuGeO{sub 3} nanowires is also discussed.

  18. Mechanisms Responsible for the Large Piezoelectricity at the Tetragonal-Orthorhombic Phase Boundary of (1-x)BaZr0.2Ti0.8O3-xBa0.7Ca0.3TiO3 System.

    Science.gov (United States)

    Yang, Tao; Ke, Xiaoqin; Wang, Yunzhi

    2016-09-16

    Recently it was found that in the lead-free (1-x)BaZr0.2Ti0.8O3-xBa0.7Ca0.3TiO3 (BZT-xBCT) system, the highest piezoelectric d33 coefficient appears at the tetragonal (T) - orthorhombic (O) phase boundary rather than the O - rhombohedral (R) phase boundary, but the physical origin of it is still unclear. In this work we construct the phase diagram of the BZT-xBCT system using a generic sixth-order Landau free energy polynomial and calculate the energy barrier (EB) for direct domain switching between two variants of the stable low-symmetry ferroelectric phase. We find that the EB at the T-O phase boundary is lower than that at the O-R phase boundary and EB may serve as a rigorous quantitative measure of the degree of polarization anisotropy through Landau potential. The calculations may shed some light on the physical origin of the highest piezoelectric coefficients as well as the softest elastic compliance at the T-O phase boundary observed in experiments.

  19. First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

    Science.gov (United States)

    Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun

    2013-04-01

    The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.

  20. Temperature Dependent Surface Structures and Electronic Properties of Organic-Inorganic Hybrid Perovskite Single Crystals

    Science.gov (United States)

    Jao, M.-H.; Teague, M. L.; Huang, J.-S.; Tseng, W.-S.; Yeh, N.-C.

    Organic-inorganic hybrid perovskites, arising from research of low-cost high performance photovoltaics, have become promising materials not only for solar cells but also for various optoelectronic and spintronic applications. An interesting aspect of the hybrid perovskites is that their material properties, such as the band gap, can be easily tuned by varying the composition, temperature, and the crystalline phases. Additionally, the surface structure is critically important for their optoelectronic applications. It is speculated that different crystalline facets could show different trap densities, thus resulting in microscopically inhomogeneous performance. Here we report direct studies of the surface structures and electronic properties of hybrid perovskite CH3NH3PbI3 single crystals by scanning tunneling microscopy and spectroscopy (STM/STS). We found long-range spatially homogeneous tunneling conductance spectra with a well-defined energy gap of (1.55 +/- 0.1) eV at 300 K in the tetragonal phase, suggesting high quality of the single crystals. The energy gap increased to (1.81 +/- 0.1) eV in the orthorhombic phase, below the tetragonal-to-orthorhombic phase transition temperature at 150 K. Detailed studies of the temperature evolution in the spatially resolved surface structures and local density of states will be discussed to elucidate how these properties may influence the optoelectronic performance of the hybrid perovskites. We thank the support from NTU in Taiwan and from NSF in the US.

  1. Niobia and tantala codoped orthorhombic zirconia ceramics

    International Nuclear Information System (INIS)

    Hoeftberger, M.; Gritzner, G.

    1995-01-01

    During recent studies it was found that codoping of zirconia with niobia and tantala yielded very corrosion resistant, orthorhombic zirconia ceramics. The powders for those novel ceramics were made via the sol-gel technique by hydrolysis of the respective metal propoxides; a method which required dry-box techniques during the preparation of the alkoxides. In these studies the authors investigated the fabrication of precursor material from aqueous solutions. The preparation of aqueous solutions of salts of zirconium, niobium and tantalum is hampered by rapid hydrolysis. Premature hydrolysis of the chlorides and oxichlorides of niobium, tantalum and zirconium can be, however, prevented in aqueous solutions of oxalic acid. Thus the authors investigated the coprecipitation of hydroxides as precursors by reacting oxalic acid solutions of the respective cations with aqueous ammonia. In addition they studied the effects of calcination and of hydrothermal conversion of the hydroxides to oxides on the powder characteristics and on the mechanical properties of the niobia and tantala codoped zirconia ceramics

  2. The phase diagram and magnetic properties of Co and Ti co-doped (1−x)BiFeO_3–xLaFeO_3 solid solutions

    International Nuclear Information System (INIS)

    Wu, Jiangtao; Xu, Jun; Li, Nan; Jiang, Yaqi; Xie, Zhaoxiong

    2015-01-01

    Single phase Co and Ti co-doped Bi_1_−_xFeO_3−La_xFeO_3 (x = 0–1) solid solutions were prepared by the sol–gel method. Room temperature x-ray powder diffraction (XRD) patterns showed that the structures of as-prepared Bi_1_−_xLa_xFe_0_._9_0Co_0_._0_5Ti_0_._0_5O_3 solid solutions transformed from rhombohedral R3c to tetragonal P4mm and then to orthorhombic Pnma, with increasing La concentration from 0 to 1. In situ high-temperature XRD (HTXRD) analysis further revealed that rhombohedral structure R3c (x ≤ 0.16) and tetragonal structure P4mm (0.17 ≤ x ≤ 0.40) changed to orthorhombic Pnma along with increasing temperature, and the phase transition temperature decreased with the increase of La doping concentration. However, the orthorhombic structure Pnma (x ≥ 0.41) kept stable even when the temperature reached 850 °C. The phase diagram of as-prepared binary solid solutions of Bi_1_−_xLa_xFe_0_._9_0Co_0_._0_5Ti_0_._0_5O_3(x = 0–1) was drawn on the basis of XRD and HTXRD analysis. Magnetic measurement revealed that the magnetic properties are greatly enhanced with the increase of La content. - Highlights: • Single phase Co and Ti co-doped (1−x)BiFeO_3–xLaFeO_3 (x = 0–1) solid solutions were synthesized. • The phase transitions were investigated by tuning composition and temperature. • Phase diagram was constructed according to the results of XRD for the first time. • The magnetization of solid solution can be enhanced when increasing La content.

  3. Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

    International Nuclear Information System (INIS)

    Ravindran, P.; Fast, L.; Korzhavyi, P.A.; Johansson, B.; Wills, J.; Eriksson, O.

    1998-01-01

    A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young's modulus, and Poisson's ratio for ideal polycrystalline TiSi 2 are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young's modulus for single crystal TiSi 2 are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi 2 is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. copyright 1998 American Institute of Physics

  4. Synthesis of formamidinium lead iodide perovskite bulk single crystal and its optical properties

    Science.gov (United States)

    Zheng, Hongge; Duan, Junjie; Dai, Jun

    2017-07-01

    Formamidinium lead iodide (FAPbI3) is a promising hybrid perovskite material for optoelectronic devices. We synthesized bulk single crystal FAPbI3 by a rapid solution crystallization method. X-ray diffraction (XRD) was performed to characterize the crystal structure. Temperature-dependent photoluminescence (PL) spectra of the bulk single crystal FAPbI3 were measured from 10 to 300 K to explain PL recombination mechanism. It shows that near band edge emission blueshifts with the temperature increasing from 10 to 120 K and from 140 K to room temperature, a sudden emission band redshift demonstrates near 140 K because of the phase transition from orthorhombic phase to cubic phase. From the temperature-dependent PL spectra, the temperature coefficients of the bandgap and thermal activation energies of FAPbI3 perovskite are fitted.

  5. Evolution from successive phase transitions to "morphotropic phase boundary" in BaTiO3-based ferroelectrics

    Science.gov (United States)

    Zhou, Chao; Ke, Xiaoqin; Yao, Yonggang; Yang, Sen; Ji, Yuanchao; Liu, Wenfeng; Yang, Yaodong; Zhang, Lixue; Hao, Yanshuang; Ren, Shuai; Zhang, Le; Ren, Xiaobing

    2018-04-01

    Obtaining superior physical properties for ferroic materials by manipulating the phase transitions is a key concern in solid state physics. Here, we investigated the dielectric permittivity, piezoelectric coefficient d33, storage modulus, and crystal symmetry of (1-x)Ba(Ti0.8Zr0.2)O3-x(Ba1-yCay)TiO3 (BZT-xBCyT) systems to demonstrate the gradual evolution process from successive phase transitions in BaTiO3 to the morphotropic phase boundary (MPB) regime in BZT-xBC0.3T. Furthermore, we analysed with a Landau-type theoretical model to show that the high field-sensitive response (dielectric permittivity) originates from a small polarization anisotropy and low energy barrier at the quadruple point. Together, the intermediate orthorhombic phase regime and the tetragonal-orthorhombic and orthorhombic-rhombohedral phase boundaries constitute the MPB. Our work not only reconciles the arguments regarding whether the structural state around the MPB corresponds to a single-phase regime or a multiple-phase-coexistence regime but also suggests an effective method to design high-performance functional ferroic materials by tailoring the successive phase transitions.

  6. Method for making a single-step etch mask for 3D monolithic nanostructures

    International Nuclear Information System (INIS)

    Grishina, D A; Harteveld, C A M; Vos, W L; Woldering, L A

    2015-01-01

    Current nanostructure fabrication by etching is usually limited to planar structures as they are defined by a planar mask. The realization of three-dimensional (3D) nanostructures by etching requires technologies beyond planar masks. We present a method for fabricating a 3D mask that allows one to etch three-dimensional monolithic nanostructures using only CMOS-compatible processes. The mask is written in a hard-mask layer that is deposited on two adjacent inclined surfaces of a Si wafer. By projecting in a single step two different 2D patterns within one 3D mask on the two inclined surfaces, the mutual alignment between the patterns is ensured. Thereby after the mask pattern is defined, the etching of deep pores in two oblique directions yields a three-dimensional structure in Si. As a proof of concept we demonstrate 3D mask fabrication for three-dimensional diamond-like photonic band gap crystals in silicon. The fabricated crystals reveal a broad stop gap in optical reflectivity measurements. We propose how 3D nanostructures with five different Bravais lattices can be realized, namely cubic, tetragonal, orthorhombic, monoclinic and hexagonal, and demonstrate a mask for a 3D hexagonal crystal. We also demonstrate the mask for a diamond-structure crystal with a 3D array of cavities. In general, the 2D patterns on the different surfaces can be completely independently structured and still be in perfect mutual alignment. Indeed, we observe an alignment accuracy of better than 3.0 nm between the 2D mask patterns on the inclined surfaces, which permits one to etch well-defined monolithic 3D nanostructures. (paper)

  7. Electron paramagnetic resonance investigations of Fe3+ doped layered TiInS2 and TiGaSe2 single crystals

    International Nuclear Information System (INIS)

    Faik, Mikailov; Bulat, Rameev; Sinan, Kazan; Bekir, Aktash; Faik, Mikailov; Bulat, Rameev

    2005-01-01

    Full text : TiInS 2 and TiGaSe 2 single crystals doped by paramagnetic Fe ions have been studied at room temperature by Electron Paramagnetic Resonance (EPR) technique. A fine structure of EPR spectra of paramagnetic Fe 3 + ions was observed. The spectra were interpreted to correspond to the transitions among spin multiplet which are splitted by the local ligand crystal field (CF) of orthorhombic symmetry. Four equivalent Fe 3 + centers have been observed in the EPR spectra and the local symmetry of crystal field at the Fe 3 + site and CF parameters were determined. It was established that symmetry axis of the axial component in the CF is making an angle of about 48 and 43 degree with the plane of layers of TiInS 2 and TiGaSe 2 crystals respectively. Experimental results indicate that the Fe ions substitute In (GA) at the center of InS 4 (GaSe 4 ) tetrahedrons, and the rhombic distortion of the CF is caused by the TI ions located in the trigonal cavities between the tethedral complexes

  8. The high temperature orthorhombic ⇄ hexagonal phase transformation of FeMnP

    Science.gov (United States)

    Chenevier, B.; Soubeyroux, J. L.; Bacmann, M.; Fruchart, D.; Fruchart, R.

    1987-10-01

    The compound FeMnP has the hexagonal Fe 2P structure above 1473K. The metal atoms are disordered. The disorder rate decreases with temperature and at 1413K a transition Hex → Orth. takes place. The low temperature phase is of Co 2P type. A simple transition model is proposed based on the displacement of phosphorus chains along the shortest axis of the structure. The thermal evolution of the orthorhombic cell parameters evidences the strong anisotropy of the bondings.

  9. First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

    2014-02-01

    All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

  10. Multiparameter elastic full-waveform inversion in the presence of azimuthally rotated orthorhombic anisotropy: Application to 9-C land data

    KAUST Repository

    Oh, Juwon

    2017-08-17

    To examine the feasibility of elastic full waveform inversion (FWI) for azimuthally rotated orthorhombic (rORT) media, we analyze the sensitivity of the 9-component (9C) land data set acquired on the surface on each of the ORT parameters. The trade-off analysis supports that the parameter set that includes deviation parameters offers the best choice for a 9C data set. Compared to the data from an explosive source, using the 9C land data, ORT parameters show different trade-off patterns for the different source and receiver components. For this reason, finding an optimal component considering trade-offs is another important issue to better recover subsurface rotated orthorhombic anisotropy.

  11. Crystal structure relation between tetragonal and orthorhombic CsAlD{sub 4}: DFT and time-of-flight neutron powder diffraction studies

    Energy Technology Data Exchange (ETDEWEB)

    Bernert, Thomas; Krech, Daniel; Felderhoff, Michael; Weidenthaler, Claudia [Department of Heterogeneous Catalysis, Max-Planck-Institut fuer Kohlenforschung, Muelheim/Ruhr (Germany); Kockelmann, Winfried [Rutherford Appleton Laboratory, Harwell Oxford, Didcot (United Kingdom); Frankcombe, Terry J. [Research School of Chemistry, The Australian National University, Canberra, ACT (Australia); School of Physical, Environmental and Mathematic Sciences, The University of New South Wales, Canberra, ACT (Australia)

    2015-11-15

    The crystal structures of orthorhombic and tetragonal CsAlD{sub 4} were refined from time-of-flight neutron powder diffraction data starting from atomic positions predicted from DFT calculations. The earlier proposed crystal structure of orthorhombic CsAlH{sub 4} is confirmed. For tetragonal CsAlH{sub 4}, DFT calculations predicted a crystal structure in I4{sub 1}/amd as potential minimum structure, while from neutron diffraction studies of CsAlD{sub 4} best refinement is obtained for a disordered structure in the space group I4{sub 1}/a, with a = 5.67231(9) Aa, c = 14.2823(5) Aa. While the caesium atoms are located on the Wyckoff position 4b and aluminium at Wyckoff position 4a, there are two distinct deuterium positions at the Wyckoff position 16f with occupancies of 50 % each. From this structure, the previously reported phase transition between the orthorhombic and tetragonal polymorphs could be explained. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Structure, magnetism, and transport of single-crystalline R NiSi3 (R = Y, Gd-Tm, Lu)

    Science.gov (United States)

    Arantes, Fabiana R.; Aristizábal-Giraldo, Deisy; Masunaga, Sueli H.; Costa, Fanny N.; Ferreira, Fabio F.; Takabatake, Toshiro; Mendonça-Ferreira, Leticie; Ribeiro, Raquel A.; Avila, Marcos A.

    2018-04-01

    We report on the physical properties of the intermetallic series R NiSi3 (R =Y , Gd-Tm, Lu). High quality single crystals with platelike morphology were grown using the Sn flux method. X-ray powder diffraction data show that this series crystallizes in the orthorhombic space group Cmmm, and Laue patterns indicate that the b axis remains perpendicular to the plane of the plates. Magnetization measurements show anisotropic antiferromagnetic ground states for R = Gd-Tm with Néel temperatures ranging from TN=2.6 K (TmNiSi3) up to 32.2 K (TbNiSi3), as well as metamagnetic transitions that in some cases appear together with hysteresis (TbNiSi3,DyNiSi3, and HoNiSi3). The easy axis changes from a axis to b axis on going from R = Gd-Ho to R = Er-Tm. All transitions from antiferromagnetic to paramagnetic states are clearly marked by sharp peaks in specific heat as well as in the derivative of resistivity measurements, which show metallic temperature dependence for all compounds and residual values in the range of 1 μ Ω cm . DyNiSi3 has two close phase transitions, while HoNiSi3 presents distinct critical temperatures for applied fields in the a or c directions (10.4 and 6.3 K, respectively), pointing to possible component-specific ordering of the local magnetic moments.

  13. Bounds and self-consistent estimates for elastic constants of polycrystals composed of orthorhombics or crystals with higher symmetries.

    Science.gov (United States)

    Berryman, James G

    2011-04-01

    Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

  14. K{sub 2}Y(WO{sub 4})(PO{sub 4}): Tm{sup 3+}, Dy{sup 3+}: a potential tunable single-phased white-emitting phosphor under UV light excitation

    Energy Technology Data Exchange (ETDEWEB)

    Han, Lili, E-mail: hanlili.06@163.com [Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Xie, Xinzhong; Lian, Junhong; Wang, Yuhua [Department of Material Science, School of Physical Science and Technology, Lanzhou University, Lanzhou 730000 (China); Wang, Chengwei, E-mail: cwwang@nwnu.edu.cn [Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China)

    2016-08-15

    A white-emitting K{sub 2}Y(WO{sub 4})(PO{sub 4}): Tm{sup 3+}, Dy{sup 3+} phosphor has been successfully prepared by conventional high-temperature solid-state reaction. X-ray diffraction and photoluminescence spectra were used to characterize the as-synthesized phosphors. The results show that all samples crystallize in an orthorhombic crystal system with a space group of Ibca (73). Under the excitation at 292 nm, the un-doped sample presents a self-illumination feature, which should result from the crystal host excitation or molecular transitions within the WO{sub 4}{sup 2−} group. Upon 360 or 350 nm excitation, the Tm{sup 3+}or Dy{sup 3+} single-doped K{sub 2}Y(WO{sub 4})(PO{sub 4}) samples can emit an intense blue and white light with the optimal concentration 1% and 5%, respectively. In order to inquiry the interactions of Tm{sup 3+} and Dy{sup 3+}, a series of co-doping samples were prepared and by the analyses of excitation and emission spectra and decay times, we carefully investigated whether or not the energy transfer occurs between Tm{sup 3+} and Dy{sup 3+} in the host K{sub 2}Y(WO{sub 4})(PO{sub 4}). In addition, the color coordinate of as-obtained samples pumped by ultraviolet light are also clearly displayed in this work. Furthermore, with the increase in temperature, KYWP: 0.05Dy{sup 3+} presents satisfactory thermal stability. All the results indicate that the single-composition phosphor could have a promising application in the area of white light emitting diodes.

  15. Coupling of the orthorhombic distortion to the depression of the Tc's due to Zn2+ doping in the ''RE-123'' HTSC's: A (d + s)-wave picture

    International Nuclear Information System (INIS)

    Tang, I.M.; Thongruang, R.; Charoenthai, N.

    1999-01-01

    The depressions of the T c 's of the 123 REBa 2 Cu 3 O 7 HTSC's due to the substitution of Zn 2+ ions into the Cu(2) layer are studied. The orthorhombic distortion which occurs in the 123 ceramics is assumed to induce a modification to the spin-fluctuation (SF) mediated pairing interaction which in turn causes the order parameters of these HTSC's to be of mixed (d + s)-wave symmetry. It is shown that part of the rapid depression of the T c 's caused by Zn 2+ substitution into the CuO 2 is due to a reduction of the SF-mediated pairing interaction. The differences in the rates of suppression of T c due to Zn 2+ doping in the different RE-123 HTSC's are shown to be due to the changes in the orthorhombicity which depend on the size of the rare earth ions

  16. Coupling of the Orthorhombic Distortion to the Depression of the Tc'S due to Zn2+ Doping in the "RE-123" Htsc's:. a (d+s)-WAVE Picture

    Science.gov (United States)

    Tang, I. M.; Charoenthai, N.; Thongruang, R.

    The depressions of the Tc's of the "123" REBa2Cu3O7 HTSC's due to the substitution of Zn2+ ions into the Cu(2) layer are studied. The orthorhombic distortion which occurs in the "123" ceramics is assumed to induce a modification to the spin-fluctuation (SF) mediated pairing interaction which inturn causes the order parameters of these HTSC's to be of mixed (d+s)-wave symmetry. It is shown that part of the rapid depression of the Tc's caused by Zn2+ substitution into the CuO2 is due to a reduction of the SF-mediated pairing interaction. The differences in the rates of suppression of Tc due to Zn2+ doping in the different "RE-123" HTSC's are shown to be due to the changes in the orthorhombicity which depend on the size of the rare earth ions.

  17. Application of perturbation theory to a P-wave eikonal equation in orthorhombic media

    KAUST Repository

    Stovas, Alexey

    2016-10-12

    The P-wave eikonal equation for orthorhombic (ORT) anisotropic media is a highly nonlinear partial differential equation requiring the solution of a sixth-order polynomial to obtain traveltimes, resulting in complex and time-consuming numerical solutions. To alleviate this complexity, we approximate the solution of this equation by applying a multiparametric perturbation approach. We also investigated the sensitivity of traveltime surfaces inORT mediawith respect to three anelliptic parameters. As a result, a simple and accurate P-wave traveltime approximation valid for ORT media was derived. Two different possible anelliptic parameterizations were compared. One of the parameterizations includes anelliptic parameters defined at zero offset: η1, η2, and ηxy. Another parameterization includes anelliptic parameters defined for all symmetry planes: η1, η2, and η3. The azimuthal behavior of sensitivity coefficients with different parameterizations was used to analyze the crosstalk between anelliptic parameters. © 2016 Society of Exploration Geophysicists.

  18. Twinning processes in Cu-Al-Ni martensite single crystals investigated by neutron single crystal diffraction method

    International Nuclear Information System (INIS)

    Molnar, P.; Sittner, P.; Novak, V.; Lukas, P.

    2008-01-01

    A neutron single crystal diffraction method for inspecting the quality of martensite single crystals is introduced. True interface-free martensite single crystals are indispensable for, e.g. measurement of elastic constants of phases by ultrasonic techniques. The neutron diffraction method was used to detect and distinguish the presence of individual lattice correspondence variants of the 2H orthorhombic martensite phase in Cu-Al-Ni as well as to follow the activity of twinning processes during the deformation test on the martensite variant single crystals. When preparing the martensite single variant prism-shaped crystals by compression deformation method, typically a small fraction of second unwanted martensitic variant (compound twin) remains in the prism samples. Due to the very low stress (∼1 MPa) for the compound twinning in many shape memory alloys, it is quite difficult not only to deplete the martensite prisms of all internal interfaces but mainly to keep them in the martensite single variant state for a long time needed for further investigations

  19. Powderspec, a program for the efficient simulation of spectra of electron paramagnetic resonance of powders with orthorhombic symmetry

    International Nuclear Information System (INIS)

    Gonzalez T, L.; Beltran L, V.

    1991-09-01

    In this report a FORTRAN source program which simulates the second order powder pattern and spectrum of electron paramagnetic resonance (EPR) in crystal fields with orthorhombic symmetry using Gauss-Legendre quadratures is given. Also the commentaries which describe each step in detail are presented. (Author)

  20. Bounds and self-consistent estimates for elastic constants of granular polycrystals composed of orthorhombics or crystal with higher symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Berryman, J. G.

    2011-02-01

    Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

  1. Effect of Zr addition on structure and electrical properties of SmFeO3 prepared by solid state reaction method

    Directory of Open Access Journals (Sweden)

    Abdalla M. Abdalla

    2017-12-01

    Full Text Available Series of Sm1-xFe1-3xZr3xO3 (SFZO, where x = 0.0, 0.01, 0.02, 0.033, 0.05, 0.1 and 0.15, was synthesised by the solid state reaction method and sintered at 1500 °C in air. X-ray diffraction (XRD and scanning electron microscopy (SEM were used to investigate the structure of the materials. The XRD results indicated that the pure SmFeO3 and Sm0.99Fe0.97Zr0.03O3 samples are single phase materials with an orthorhombic symmetry and Pbnm space group. The increase of Zr content (x ≥ 0.02 causes a phase change from single to two-phase system with orthorhombic (Pbnm and fluorite symmetry (Fm3m. The microstructural analyses showed that the Zr4+ doping resulted in an increase of porosity in the sintered SFZO compared to SmFeO3 sample. The direct current (DC electrical conductivity at 850 °C in air was found to be 0.045 S/cm and 0.007 S/cm for Sm0.99Fe0.97Zr0.03O3 and SmFeO3, respectively, showing a significant enhancement compared to the pure SmFeO3.

  2. β-Y(BO{sub 2}){sub 3}. A new member of the β-Ln(BO{sub 2}){sub 3} (Ln = Nd, Sm, Gd-Lu) structure family

    Energy Technology Data Exchange (ETDEWEB)

    Schmitt, Martin K.; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2017-07-01

    β-Y(BO{sub 2}){sub 3} was synthesized in a Walker-type multianvil module at 5.9 GPa/1000 C. The crystal structure has been elucidated through single-crystal X-ray diffraction. β-Y(BO{sub 2}){sub 3} crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a = 15.886(2), b = 7.3860(6), and c = 12.2119(9) Aa. Its crystal structure will be discussed in the context of the isotypic lanthanide borates β-Ln(BO{sub 2}){sub 3} (Ln = Nd, Sm, Gd-Lu).

  3. Internal friction and elastic modulus of NdxY1-xBa2Cu3Oy (x 0.0-1.0) at 200 kHz near the orthorhombic-to-tetragonal phase transition

    International Nuclear Information System (INIS)

    Inagaki, M.

    2000-01-01

    The internal friction and Young's modulus of a series of superconductors Nd x Y 1-x Ba 2 Cu 3 O y (x = 0.0-1.0) were measured over the temperature range from 300 to 1050 K using a 200 kHz LiNbO3 piezoelectric composite oscillator. Anelastic relaxation peaks due to oxygen migration were observed at about 850 K. The minimum Young's modulus, which is related to the orthorhombic-to-tetragonal phase transition, was also observed near this temperature. The temperature at the minimum Young's modulus decreased with an increase in the neodymium composition. In contrast, the internal friction peak temperature showed an unsystematic shift with an increase in x, while changes of the average cell structure exhibited a linear relationship when plotted versus the average ionic radius for trivalent rare-earth ions with the coordination number eight. (author)

  4. High-pressure synthesis and crystal structure of In{sub 3}B{sub 5}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Vitzthum, Daniela; Schauperl, Michael; Liedl, Klaus R.; Huppertz, Hubert [Univ. Innsbruck (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2017-03-01

    Orthorhombic In{sub 3}B{sub 5}O{sub 12} was synthesized in a Walker-type multianvil apparatus under high-pressure/high-temperature conditions of 12.2 GPa and 1500 C. Its structure is isotypic to the rare earth analogs RE{sub 3}B{sub 5}O{sub 12} (RE=Sc, Er-Lu). In the field of indium borate chemistry, In{sub 3}B{sub 5}O{sub 12} is the third known ternary indium borate besides InBO{sub 3} and InB{sub 5}O{sub 9}. The crystal structure of In{sub 3}B{sub 5}O{sub 12} has been determined via single-crystal X-ray diffraction data collected at room temperature. It crystallizes in the orthorhombic space group Pmna with the lattice parameters a=12.570(2), b=4.5141(4), c=12.397(2) Aa, and V=703.4(2) Aa{sup 3}. IR and Raman bands of In{sub 3}B{sub 5}O{sub 12} were theoretically determined and assigned to experimentally recorded spectra.

  5. Ab initio investigation of superconductivity in orthorhombic MgPtSi

    Energy Technology Data Exchange (ETDEWEB)

    Tütüncü, H.M., E-mail: tutuncu@sakarya.edu.tr [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Sakarya Üniversitesi, BIMAYAM Biyomedikal, Manyetik ve Yarıiletken Malzemeler Araştırma Merkezi, 54187, Adapazarı (Turkey); Ertuǧrul Karaca [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Srivastava, G.P. [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

    2016-07-15

    We have performed an ab initio study of electronic, vibrational and superconducting properties of the orthorhombic MgPtSi by employing the density functional theory, a linear-response formalism, and the plane-wave pseudopotential method. Our electronic results suggest that the density of states at the Fermi level is primarily contributed by Pt 5d and Si 3p states with much smaller contribution from Mg electronic states. Phonon anomalies have been found for all three acoustic branches. Due to these phonon anomalies, the acoustic branches make large contributions to the average electron-phonon coupling parameter. From the Eliashberg spectral function, the value of average electron-phonon coupling parameter is found to 0.707. Using this value, the superconducting critical temperature is obtained to be 2.4 K, in excellent accordance with its experimental value of 2.5 K. - Highlights: • The electronic structure of MgPtSi is studied using ab initio pseudopotential method. • Phonons and electron–phonon interaction in MgPtSi are studied using a linear response theory. • The acoustic phonon modes couple more strongly with electrons. • The value of λ is found to be 0.707 which shows that MgPtSi is a conventional honon-mediated superconductor. • The calculated T{sub c} of 2.4 K is in excellent accordance with its experimental value of 2.5 K.

  6. Production of low oxygen contamination orthorhombic Ti-Al-Nb intermetallic foil

    International Nuclear Information System (INIS)

    Gill, S.C.; Peters, J.A.; Blatter, P.; Jaquet, J.C.; Morris, M.A.

    1996-01-01

    Aerospace industries continue the search for high performance materials, and recent years have seen rapid developments being made in the capabilities of Ti-Al based intermetallic alloys. Interest in these alloys is caused by their attractive combination of strength and density, but major drawbacks include brittleness at low temperature and sensitivity to interstitial contamination. Development of a relatively new class of alloys was stimulated in 1988 by the discovery of Banerjee et al. of a Ti-Al-Nb orthorhombic (O) phase based on the Ti 2 AlNb composition. Some important applications for these alloys require the use of foil ( 2 phase and leads to material embrittlement. ELIT (Extra Low Interstitial Transfer) pack-rolling, developed by Sulzer Innotec, offers a technique to avoid oxygen contamination

  7. Resintering - a novel approach for preparing massive YBa2Cu3O7-δ-ceramics

    International Nuclear Information System (INIS)

    Vuong, N.V.; Raspopina, E.V.

    1996-01-01

    The resintering procedure of YBa 2 Cu 3 O 7-δ -ceramics in 3BaCuO 2 + 2CuO eutectic melt for preparing massive samples is presented. The resintered ceramics is of the single orthorhombic phase YBa 2 Cu 3 O 7-δ and has the volume fraction of the intergrain region reduced from 50 to 5%. The average grain size is twofold increased, the connection between grains is appreciably strengthened. (author). 12 refs., 10 figs., 1 tab

  8. Investigation of spinel-related and orthorhombic LiMNO2 cathodes for rechargeable lithium batteries

    CSIR Research Space (South Africa)

    Gummow, RJ

    1994-05-01

    Full Text Available ~ and with carbon at 600~ have been evaluated in rechargeable lithium cells. The cathodes which initially have a composition close to LiMnO2 contain structures related to the lithiated-spinel phase Li2\\[Mn2104 and/or orthorhombic Li... the cathode structure to yield an "over-discharged" state which is possible, for example, with a Lix\\[Mn2104 spinel cathode. 7 Lix\\[Mn2\\]O4 operates at approximately 4 V vs. lithium over the range 0 < x -< 1 and has a...

  9. Crystal structure and phase transition in perovskite C(NH2)3SnCl3

    DEFF Research Database (Denmark)

    Szafranski, Marek; Ståhl, Kenny

    2007-01-01

    is orthorhombic, space group Pbca, Z = 8, a = 7.7506(2) angstrom, b = 12.0958(4) angstrom and e = 17.8049(6) angstrom, solved from single-crystal data. It is perovskite-like with distorted corner-linked SnCl6 octahedra and with ordered guanidinium cations in the distorted cuboctahedral voids. At 400 K...

  10. A recipe for practical full-waveform inversion in orthorhombic anisotropy

    KAUST Repository

    Alkhalifah, Tariq Ali; Masmoudi, Nabil; Oh, Juwon

    2016-01-01

    Multi parameter full waveform inversion (FWI) usually suffers from the inherent tradeoffin the multi parameter nature of the model space. In orthorhombic anisotropy, such tradeoffis magnified by the large number of parameters involved in representing the elastic or even the acoustic approximation of such a medium. However, using a new parameterization with distinctive scattering features, we can condition FWI to invert for the parameters the data are sensitive to at different stages, scales, and locations in the model. Specifically, with a combination made up of a velocity and particular dimensionless ratios of the elastic coefficients, the scattering potential of the anisotropic parameters have stationary scattering radiation patterns as a function of the type of anisotropy. With our new parametrization, the data is mainly sensitive to the scattering potential of 4 parameters: the horizontal velocity in the x direction, x, which provides scattering mainly near zero offset in the x vertical plane, εd, which is the ratio of the horizontal velocity squared in the x and x direction, and δ3 describing the anellipticity in the horizontal plane. Since, with this parametrization, the radiation pattern for the horizontal velocity and ε is azimuth independent, we can perform an initial VTI inversion for these two parameters, and then use the other two parameters to fit the azimuth variation in the data. This can be done at the reservoir level or any region of the model. Including the transmission from reflections, the migration velocity analysis (MVA) component, into the picture, the multi azimuth surface seismic data are mainly sensitive to the long wavelength components of uh, δ3, and εd through the diving waves, and η1, ηd, and δ3, in the transmission to or from reflectors (especially, in the presence of large offsets). They are also sensitive to the short wavelength component of uh and ε.

  11. A recipe for practical full-waveform inversion in orthorhombic anisotropy

    KAUST Repository

    Alkhalifah, Tariq Ali

    2016-09-06

    Multi parameter full waveform inversion (FWI) usually suffers from the inherent tradeoffin the multi parameter nature of the model space. In orthorhombic anisotropy, such tradeoffis magnified by the large number of parameters involved in representing the elastic or even the acoustic approximation of such a medium. However, using a new parameterization with distinctive scattering features, we can condition FWI to invert for the parameters the data are sensitive to at different stages, scales, and locations in the model. Specifically, with a combination made up of a velocity and particular dimensionless ratios of the elastic coefficients, the scattering potential of the anisotropic parameters have stationary scattering radiation patterns as a function of the type of anisotropy. With our new parametrization, the data is mainly sensitive to the scattering potential of 4 parameters: the horizontal velocity in the x direction, x, which provides scattering mainly near zero offset in the x vertical plane, εd, which is the ratio of the horizontal velocity squared in the x and x direction, and δ3 describing the anellipticity in the horizontal plane. Since, with this parametrization, the radiation pattern for the horizontal velocity and ε is azimuth independent, we can perform an initial VTI inversion for these two parameters, and then use the other two parameters to fit the azimuth variation in the data. This can be done at the reservoir level or any region of the model. Including the transmission from reflections, the migration velocity analysis (MVA) component, into the picture, the multi azimuth surface seismic data are mainly sensitive to the long wavelength components of uh, δ3, and εd through the diving waves, and η1, ηd, and δ3, in the transmission to or from reflectors (especially, in the presence of large offsets). They are also sensitive to the short wavelength component of uh and ε.

  12. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  13. Structure investigation of fluorinated aluminophosphate ULM-3 Al templated by 3-methylaminopropylamine

    International Nuclear Information System (INIS)

    Zabukovec Logar, Natasa; Mali, Gregor; Rajic, Nevenka; Jevtic, Sanja; Rangus, Mojca; Golobic, Amalija; Kaucic, Venceslav

    2010-01-01

    A single-crystal X-ray diffraction analysis of an open-framework aluminophosphate ULM-3 Al prepared by 3-methylaminopropylamine (MAPA) as structure-directing agent revealed an orthorhombic Pcab symmetry (a=9.9949(4) A, b=15.8229(7) A, c=18.1963(5) A, R=0.0648, Z=8, unit cell formula [Al 24 P 24 O 96 F 16 .C 32 H 112 N 16 ]), which differs from the Pbc2 1 symmetry of the structural analogue prepared in the presence of 1,4-diaminobutane. The 27 Al, 31 P, 19 F, 13 C and 1 H NMR investigations, which were performed to study in detail MAPA arrangement inside the framework as well as the interactions of MAPA with the aluminophosphate host, confirmed the crystal symmetry and the proposed hydrogen bonding scheme between the template and the framework. - Graphical abstract: The aluminophosphate analogue of open-framework gallophosphate ULM-3 was synthesized in the presence of 3-methylaminopropylamine. The Pcab crystal symmetry and hydrogen bonding scheme was determined by single-crystal X-ray diffraction and NMR spectroscopy.

  14. Structural phase transitions in CsPbCl/sub 3/ and RbCdCl/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Plesko, S; Kind, R; Roos, J [Swiss Federal Inst. of Technology, Zuerich. Lab. of Solid State Physics

    1978-08-01

    Structural phase transitions in CsPbCl/sub 3/ have been investigated by /sup 133/Cs and /sup 87/Rb nuclear magnetic resonance. The space groups of the room temperature phase in CsPbCl/sub 3/ and of two unknown phases in RbCdCl/sub 3/ could be clarified. Thus both perovskites show the same phase sequence from cubic Pm3m-O sub(h)sup(1) to tetragonal P4/mbm-D sub(4h)sup(5), orthorhombic Cmcm-D sub(2h)sup(17) and further orthorhombic Pnma-D sub(2h)sup(16).

  15. Structural studies of the rhombohedral and orthorhombic monouranates: CaUO{sub 4}, α-SrUO{sub 4}, β-SrUO{sub 4} and BaUO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Murphy, Gabriel [School of Chemistry, The University of Sydney, Sydney, NSW 2006 (Australia); Kennedy, Brendan J., E-mail: kennedyb@chem.usyd.edu.au [School of Chemistry, The University of Sydney, Sydney, NSW 2006 (Australia); Johannessen, Bernt; Kimpton, Justin A. [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia); Avdeev, Maxim; Griffith, Christopher S.; Thorogood, Gordon J.; Zhang, Zhaoming [Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234 (Australia)

    2016-05-15

    The structures of some AUO{sub 4} (A=Ca, Sr, or Ba) oxides have been determined using a combination of neutron and synchrotron X-ray diffraction, supported by X-ray absorption spectroscopic measurements at the U L{sub 3}-edge. The smaller Ca cation favours a rhombohedral AUO{sub 4} structure with 8-coordinate UO{sub 8} moieties whilst an orthorhombic structure based on UO{sub 6} groups is found for BaUO{sub 4}. Both the rhombohedral and orthorhombic structures can be stabilised for SrUO{sub 4}. The structural studies suggest that the bonding requirements of the A site cation play a significant role in determining which structure is favoured. In the rhombohedral structure, Bond Valence Sums demonstrate the A site is invariably overbonded, which, in the case of rhombohedral α-SrUO{sub 4}, is compensated for by the formation of vacancies in the oxygen sub-lattice. The uranium cation, with its flexible oxidation state, is able to accommodate this by inducing vacancies along its equatorial coordination site as demonstrated by neutron powder diffraction. - Graphical abstract: Diffraction studies of AUO{sub 4} (A = Ca, Sr, or Ba) oxides reveal the importance of the bonding requirements of the A site cation in determining whether the structure is rhombohedral or orthorhombic. - Highlights: • Structures of AUO{sub 4} ( A = Ca Sr, Ba) refined against X-ray and Neutron diffraction. • The alkali cations size has a dramatic effect on the crystal structure. • Smaller cations favouring a rhombohedral structure. • Oxygen vacancies to stabilise the rhombohedral structure in SrUO{sub 4}.

  16. Spin and lattice structures of single-crystalline SrFe2As2

    Science.gov (United States)

    Zhao, Jun; Ratcliff, W., II; Lynn, J. W.; Chen, G. F.; Luo, J. L.; Wang, N. L.; Hu, Jiangping; Dai, Pengcheng

    2008-10-01

    We use neutron scattering to study the spin and lattice structure of single-crystal SrFe2As2 , the parent compound of the FeAs-based superconductor (Sr,K)Fe2As2 . We find that SrFe2As2 exhibits an abrupt structural phase transition at 220 K, where the structure changes from tetragonal with lattice parameters c>a=b to orthorhombic with c>a>b . At almost the same temperature, Fe spins develop a collinear antiferromagnetic structure along the orthorhombic a axis with spin direction parallel to this a axis. These results are consistent with earlier work on the RFeAsO ( R=rare earth) families of materials and on BaFe2As2 , and therefore suggest that static antiferromagnetic order is ubiquitous for the parent compounds of these FeAs-based high-transition temperature superconductors.

  17. Mild hydrothermal synthesis, crystal structure, thermal behavior, spectroscopic and magnetic properties of the (NH4)[Fe(AsO4)1-x(PO4)xF] (x=0.3, 0.6, 0.8) series. Thermal transformation of (NH4)[Fe(AsO4)0.7(PO4)0.3F] into the textural porous orthorhombic Fe(AsO4)0.7(PO4)0.3

    International Nuclear Information System (INIS)

    Berrocal, Teresa; Mesa, Jose L.; Pizarro, Jose L.; Bazan, Begona; Lezama, Luis; Arriortua, Maria I.; Rojo, Teofilo

    2009-01-01

    The (NH 4 )[Fe(AsO 4 ) 1-x (PO 4 ) x F] (x=0.3, 0.6, 0.8) series of compounds has been synthesized under mild hydrothermal conditions. The compounds crystallize in the orthorhombic Pna2 1 space group, with the unit-cell parameters a=13.1718(1), b=6.5966(6), c=10.797(1) A for x=0.3; a=13.081(1), b=6.5341(6), c=10.713(1) A for x=0.6 and a=13.0329(9), b=6.4994(4), c=10.6702(6) A for x=0.8, with the volumes 938.6(1), 915.7(1) and 903.8(1) A 3 , respectively, with Z=8. Single crystals of (NH 4 )[Fe(AsO 4 ) 0.7 (PO 4 ) 0.3 F] heated under air atmosphere at 465 deg. C remain as single crystals, changing the composition to Fe(AsO 4 ) 0.7 (PO 4 ) 0.3 . This later phase belongs to the orthorhombic Imam space group, with the unit cell parameters a=13.328(2), b=6.5114(5), c=10.703(1) A, V=928.9(2) A 3 and Z=12. The crystal structure of the ammonium phases consists of a KTP three-dimensional framework constructed by chains formed by alternating Fe(2)O 4 F 2 or Fe(1)O 4 F 2 octahedra and As/P(2)O 4 or As/P(1)O 4 tetrahedra, respectively. These octahedra and tetrahedra are linked by a common oxygen vertex. The chains run along the 'a' and 'b' crystallographic axes. The crystal structure of Fe(AsO 4 ) 0.7 (PO 4 ) 0.3 is a three-dimensional skeleton derived from that of the precursor, formed from (100) sheets stacked along the [001] direction, and interconnected by chains of alternating Fe(2)O 6 octahedra and As/P(2)O 4 tetrahedra sharing a vertex in the 'a' direction. Transmission electronic microscopy of this compound indicates the existence of unconnected external cavities with a BET surface area of 3.91(3) m 2 g -1 . The diffuse reflectance spectra in the visible region show the forbidden electronic transitions characteristic of the Fe(III) d 5 -high spin cation in slightly distorted octahedral geometry, for all the compounds. The ESR spectra for all the compounds, carried out from room temperature to 4.2 K, remain isotropic with variation in temperature; the g-value is 1

  18. Synthesis and characterization of La(Cr,Fe,Mn)O{sub 3} nanoparticles obtained by co-precipitation method

    Energy Technology Data Exchange (ETDEWEB)

    Fabian, F.A., E-mail: fernandafabianro@gmail.com [Universidade Federal de Sergipe, Campus Prof. Aluísio Campos, Departamento de Física, 49100-000 São Cristóvão, SE (Brazil); Pedra, P.P.; Filho, J.L.S. [Universidade Federal de Sergipe, Campus Prof. Aluísio Campos, Departamento de Física, 49100-000 São Cristóvão, SE (Brazil); Duque, J.G.S.; Meneses, C.T. [Universidade Federal de Sergipe, Campus Prof. Alberto Carvalho, Departamento de Física, 49500-000 Itabaiana, SE (Brazil)

    2015-04-01

    Magnetic and structural properties have been investigated in La(Cr,Fe,Mn)O{sub 3} nanoparticles obtained by co-precipitation method. The X-ray diffraction measurements allied to Rietveld method confirm the formation of LaCrO{sub 3}, LaFeO{sub 3} and LaMnO{sub 3} nanoparticles with crystal structure orthorhombic (Pbnm), orthorhombic (Pnma) and rhombohedral (R-3c), respectively. We also verified an decreasing in the average crystallite size from 73 to 26 nm, depending of the transition metal. The magnetic measurements reveal an antiferromagnetic behavior for the LaCrO{sub 3} sample with T{sub N}~289 K, and a weak ferromagnetic ordering for the LaMnO{sub 3} sample with T{sub c}~200 K. - Highlights: • La(Cr,Fe,Mn)O{sub 3} nanoparticles were synthesized by coprecipitation method. • XRD results confirm the formation single phase in the compounds studied. • Magnetic property in the La(Fe,Cr,Mn)O{sub 3} nanoparticles dependent on the TM. • La(Cr,Fe)O{sub 3} nanoparticles presented behavior antiferromagnetic and LaMnO{sub 3} ferromagnetic.

  19. Synthesis and X-ray diffraction studies of dysprosium-calcium ferrites Dy1-xCaxFeO3-y (0≤x≤2/3)

    International Nuclear Information System (INIS)

    Li, J.; Song, D.; Su, Z.; Wang, T.M.

    1997-01-01

    Samples of dysprosium-calcium ferrites Dy 1-x Ca x FeO 3-y with x ranging from 0 to 2/3 were novelly prepared in air by solid state reaction and characterized by X-ray powder diffraction. These samples are single-phased orthorhombic perovskite-type compounds belonging to the space group D 2h 16 -Pbnm. The lattice constants of the Dy 1-x Ca x FeO 3-y samples have been refined by Cohen's least-squares method. The initial substitution of Ca for Dy leads to a decrease of the lattice constants. Further substitution of Ca for Dy has hardly any influence on the lattice dimensions. (orig.)

  20. Synthesis and characterization of α-MoO3 microspheres packed with nanoflakes

    International Nuclear Information System (INIS)

    Sharma, Rabindar K; Reddy, G B

    2014-01-01

    In this paper, we report the fabrication of three-dimensional molybdenum oxide (α-MoO 3 ) microspheres (MSs) packed with nanoflakes by facile and eco-friendly physical vapour deposition processes. Synthesis processes include sequences of plasma-assisted sublimation and thermal evaporation routes on a nickel-coated glass substrate in three individual stages. It is observed that nanostructured films deposited in the first and second stages function as seed layers for the growth of MoO 3 MSs. The structural study divulged that the MoO 3 MSs are polycrystalline in nature with pure orthorhombic phase. The morphological study endorses the uniform growth of MSs on a large area scale having diameters in the range of 0.7–2 µm with the finely packed single crystalline nanoflakes with mean thicknesses of nearly 60 nm. These single crystalline flakes are not individual but in the form of randomly distributed bunches embedded on the surface of MSs. Vibrational study of molybdenum and oxygen atoms in the MSs is carried out by Raman and Fourier transform infrared analysis, which further assured the existence of a pure orthorhombic crystal phase of MoO 3 MSs and also justified the x-ray diffractogram findings. The MoO 3 MSs show intense photoluminescence emission at room temperature with the five prominent peaks located at 424, 457, 486, 521 and 536 nm in accordance with the improvement in the degree of crystallinity. The possible growth strategy of α-MoO 3 MSs packed with nanoflakes is proposed in this paper briefly. (paper)

  1. Temperature and Pressure Sensors Based on Spin-Allowed Broadband Luminescence of Doped Orthorhombic Perovskite Structures

    Science.gov (United States)

    Eldridge, Jeffrey I. (Inventor); Chambers, Matthew D. (Inventor)

    2014-01-01

    Systems and methods that are capable of measuring pressure or temperature based on luminescence are discussed herein. These systems and methods are based on spin-allowed broadband luminescence of sensors with orthorhombic perovskite structures of rare earth aluminates doped with chromium or similar transition metals, such as chromium-doped gadolinium aluminate. Luminescence from these sensors can be measured to determine at least one of temperature or pressure, based on either the intense luminescence of these sensors, even at high temperatures, or low temperature techniques discussed herein.

  2. Superconductivity in an anomalously tetragonal YB2C3O6.62 single crystal: A possible singularity in the structural phase diagram

    DEFF Research Database (Denmark)

    Frello, T.; Andersen, N.H.; Baziljevich, M.

    2003-01-01

    superconducting. This makes the sample highly anomalous in two respects: with a stoichiometry of YBa2Cu3O6.62 the sample should have an orthorhombic symmetry, and a tetragonal undoped sample should not be superconducting at all. Our results corroborate previous findings of Topnikov [JETP Lett. 46, 577 (1987......)] of a tetragonal superconducting YBCO crystal with x=0.62....

  3. Pressure-induced phase transitions of multiferroic BiFeO3

    International Nuclear Information System (INIS)

    Zhang Xiaoli; Dong Juncai; Liu Jing; Chen Dongliang; Wu Ye; Zhang Qian; Wu Xiang; Wu Ziyu

    2013-01-01

    Pressure-induced phase transitions of multiferroic BiFeO 3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO 3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2θ=7° in the pressure range of 5-7 GPa that has not been reported previously. Further analysis reveals that this reflection peak is attributed to the orthorhombic (Pbam) phase, indicating the coexistence of monoclinic phase with orthorhombic phase in low pressure range. (authors)

  4. Valence and magnetic state of transition-metal and rare-earth ions in single-crystal multiferroics RMn{sub 2}O{sub 5} (R = Y, Bi, Eu, Gd) from X-ray photoelectron spectroscopy data

    Energy Technology Data Exchange (ETDEWEB)

    Kozakov, A.T. [Scientific-Research Institute of Physics at Southern Federal University, 194 Stachki, Rostov-na-Donu 344194 (Russian Federation); Kochur, A.G., E-mail: agk@rgups.ru [Rostov State University of Transport Communication, 2 Narodnogo Opolcheniya, Rostov-na-Donu 344038 (Russian Federation); Nikolsky, A.V.; Googlev, K.A.; Smotrakov, V.G.; Eremkin, V.V. [Scientific-Research Institute of Physics at Southern Federal University, 194 Stachki, Rostov-na-Donu 344194 (Russian Federation)

    2011-11-15

    Highlights: {yields} Single crystals RMn{sub 2}O{sub 5} (R = Y, Bi, Eu, Gd) and YMnO{sub 3} are grown. {yields} Core level XPS are measured and calculated with inclusion of temperature effect. {yields} Mn2p, Mn3s, R4s, and R4d (R = Eu, Gd) XPS are sensitive to valence and spin state. {yields} Paramagnetic moments per structural cell are estimated. - Abstract: Single crystals of orthorhombic multiferroics RMn{sub 2}O{sub 5} (R = Y, Bi, Eu, Gd), and of hexagonal manganite YMnO{sub 3} are grown. X-ray photoelectron spectra of the core levels of the Mn, Y, Bi, Eu, Gd, and O atoms in multiferroics are obtained at room temperature with the ESCALAB 250 microprobe system with monochromatization of the exciting X-ray radiation. X-ray photoelectron spectra of Mn2p, Mn3s, R4s, and R4d (R = Eu, Gd) levels are assigned based on one-configuration isolated-ion approximation calculations with taking the temperature effect into account. It is shown using the photoelectron spectroscopy methods that both Mn{sup 3+} and Mn{sup 4+} ions are present in orthorhombic multiferroics, while Eu and Gd are in trivalent state. Paramagnetic moments per structural unit are calculated and compared with those determined from our spectroscopic data and with the data from other authors.

  5. Growth of multiferroic Gd1-xYxMnO3 single crystals by optical floating zone technique

    International Nuclear Information System (INIS)

    Sarguna, R.M.; Ganesamoorthy, S.; Sridharan, V.; Subramanian, N.

    2014-01-01

    Rare earth manganites RMnO 3 with distorted perovskite structure are excellent multiferroic materials. The discovery of magnetic spin driven ferroelectricity in orthorhombic manganites (TbMnO 3 ) has sparked a surge in research into understanding the fundamental mechanism of multiferroic behavior. These systems fall under the category of type-2 multiferroics, the change of spatially modulated magnetic moment from sinusoidal to cycloidal gives rise to electric polarization. The magnetic structure depends upon the Mn-O-Mn bond angle. GdMnO 3 shows multiferroic properties only in the presence of applied magnetic field. When a magnetic field is applied along the b-axis, GdMnO 3 enters a ferroelectric state with an electric polarisation along the c-axis. By altering the Mn-O-Mn angle it is expected that GdMnO 3 will show multiferroic property even in the absence of magnetic field like TbMnO 3 . To alter the Mn-O-Mn bond angle GdMnO 3 was substituted with Y having lower ionic radius at Gd site. The effect of Y doping at the rare-earth site in GdMnO 3 investigated on polycrystalline samples of Gd 1-x Y x MnO 3 demonstrated a magneto-electric coupling in x=0.1-0.4. Single crystals are expected to give much amplified signal in respect of ferroelectric and magnetic properties. In this work we have grown Y substituted Gd 1-x Y x MnO 3 (x = 0.2, 0.3 and 0.4) by optical floating zone technique under different gas atmosphere. Growth rate of 1-2 mm/h yielded crack free crystals. Quality of the crystals was checked using Laue diffraction. Effect of growth rate and atmosphere pressure will be presented in this talk. (author)

  6. Development of electrolyte-supported intermediate-temperature single-chamber solid oxide fuel cells using Ln{sub 0.7}Sr{sub 0.3}Fe{sub 0.8}Co{sub 0.2}O{sub 3-{delta}} (Ln = Pr, La, Gd) cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz de Larramendi, I.; Ruiz de Larramendi, J.I.; Rojo, T. [Departamento de Quimica Inorganica, Universidad del Pais Vasco, Apdo.644, 48080 Bilbao (Spain); Lamas, D.G.; Cabezas, M.D.; Walsoee de Reca, N.E. [CINSO, CONICET-CITEFA, J.B. de La Salle 4397 (B1603ALO) Villa Martelli, Pcia. de Buenos Aires (Argentina)

    2009-09-05

    Iron-cobalt-based perovskite oxides with general formula Ln{sub 0.7}Sr{sub 0.3}Fe{sub 0.8}Co{sub 0.2}O{sub 3-{delta}} (where Ln = La, Pr and Gd) have been investigated for their application as intermediate-temperature cathodes in solid oxide fuel cells (SOFCs). Powdered samples of these materials were synthesized by a novel gel combustion process and then characterized by X-ray powder diffraction (XPD) and scanning electron microscopy (SEM). XPD patterns were satisfactorily indexed with an orthorhombic GdFeO{sub 3}-type structure and, for all samples, a mean particle size of less than 1 {mu}m was estimated from the SEM data. Experimental single-chamber SOFCs using with these materials as cathodes and NiO-SDC (samaria-doped ceria) and SDC as anode and electrolyte, respectively, were evaluated at 600 C in a methane/oxygen mixtures. Peak power densities of 65.4, 48.7 and 46.2 mW cm{sup -2} were obtained for Ag vertical stroke Ln{sub 0.7}Sr{sub 0.3}Fe{sub 0.8}Co{sub 0.2}O{sub 3-{delta}} vertical stroke SDC vertical stroke NiO-SDC vertical stroke Pt cells with Ln = Pr, La and Gd, respectively. The relatively high power density obtained for the Pr compound shows that it could be an interesting material for cathode of single-chamber SOFCs. (author)

  7. Magnetic performance of orthorhombic Mn{sub 35}Ge{sub 35}Te{sub 30} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Mahdy, Iman A.

    2017-01-15

    Nanocrystalline antiferromagnetic Mn{sub 35}Ge{sub 35}Te{sub 30} diluted magnetic semiconductors powder syntheses by the conventional direct reaction of pure metals. Nanocrystalline nature of the prepared sample confirmed using various techniques, where x-Ray diffraction (XRD) and atomic force microscope (AFM) measurements shows ~96 nm particle size, while transmission electron microscope (TEM) shows 92 nm particle size. XRD analysis show orthorhombic symmetry with lattice parameters a=7.386611±(0.0066) Å, b=8.962502±(0.0090) Å and c=7.027349±(0.0040) Å. Electron Spin resonance (ESR) show a broad asymmetric line whereas the remnant Mn{sup 2+} six-hyperfine lines are broadened within |+1/2>→|−1/2> line according to high anisotropy; calculated Landé g-factor is 2.047. Vibrating sample magnetometer (VSM) analysis, field-moment characteristics revealed a hysteresis loop with small coercive field indicating that Mn{sub 35}Ge{sub 35}Te{sub 30} is a soft magnetic material. Moreover, hysteresis measurements at different temperatures show increasing magnetization with increasing temperature up to 150 K followed by decreased with increasing temperature up to 300 K. This behavior indicated to the antiferromagnetic nature of the prepared nanocrystalline materials. Magnetic moment – temperature measurements show Néel temperature T{sub N}=172.6 K. Magnetic force microscope revealed magnetic domains as a result of interaction between magnetic dipole moments of magnetic cantilever and pressed powder. - Highlights: • Nanocrystalline diluted magnetic semiconductors of new Mn-Ge-Te orthorhombic phase. • Soft magnetic materials for a magnetic core of many devices. • Mixture of ferromagnetic and antiferromagnetic. • Asymmetry in hysteresis loop explained by the exchange bias of domain spins.

  8. Structural phase transitions in Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5. 5[minus]x/2] (x = 0. 2, 0. 4, and 0. 6) single crystals: X-ray crystallographic study

    Energy Technology Data Exchange (ETDEWEB)

    Sooryanarayana, K.; Guru Row, T.N.; Varma, K.B.R. (Indian Inst. of Science, Bangalore (India))

    1999-02-01

    Single crystals of Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5.5[minus]x/2] (x = 0.2, 0.4, and 0.6) were grown by slow cooling of melts. Bismuth vanadate transforms from an orthorhombic to a tetragonal structure and subsequently to an orthorhombic system when the Ge[sup 4+] concentration was varied from x = 0.2 to x = 0.6. All of these compositions crystallized in polar space groups (Aba2, F4mm, and Fmm2 for x = 0.2, 0.4, and 0.6, respectively). The structures were fully determined by single crystal X-ray diffraction studies.

  9. Dielectric properties of lanthanum gallate (LaGaO3) crystal

    Science.gov (United States)

    Dube, D. C.; Scheel, H. J.; Reaney, I.; Daglish, M.; Setter, N.

    1994-04-01

    Dielectric properties of single crystals of LaGaO3 have been measured at low frequencies as well as in the microwave region over a wide temperature range. Measurements performed on two crystal orientations, viz. (001) and (110), show dielectric anomalies at a transition near 145 °C. Dielectric anisotropy below, but not above, 145 °C confirm the previously reported orthorhombic symmetry at room temperature and rhombohedral symmetry above 145 °C. Domain wall motion which arises as a result of a phase transition has been observed around 145 °C.

  10. Formation of (111) orientation-controlled ferroelectric orthorhombic HfO{sub 2} thin films from solid phase via annealing

    Energy Technology Data Exchange (ETDEWEB)

    Mimura, Takanori; Katayama, Kiliha [Department of Innovative and Engineered Materials, Tokyo Institute of Technology, Yokohama 226-8502 (Japan); Shimizu, Takao [Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Uchida, Hiroshi [Department of Materials and Life Sciences, Sophia University, Tokyo 102-8554 (Japan); Kiguchi, Takanori; Akama, Akihiro; Konno, Toyohiko J. [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Sakata, Osami [Synchrotron X-ray Station at SPring-8 and Synchrotron X-ray Group, National Institute for Materials Science, Sayo, Hyogo 679-5148 (Japan); Funakubo, Hiroshi, E-mail: funakubo.h.aa@m.titech.ac.jp [Department of Innovative and Engineered Materials, Tokyo Institute of Technology, Yokohama 226-8502 (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); School of Materials and Chemical Technology, Tokyo Institute of Technology, Yokohama 226-8502 (Japan)

    2016-08-01

    0.07YO{sub 1.5}-0.93HfO{sub 2} (YHO7) films were prepared on various substrates by pulse laser deposition at room temperature and subsequent heat treatment to enable a solid phase reaction. (111)-oriented 10 wt. % Sn-doped In{sub 2}O{sub 3}(ITO)//(111) yttria-stabilized zirconia, (111)Pt/TiO{sub x}/SiO{sub 2}/(001)Si substrates, and (111)ITO/(111)Pt/TiO{sub x}/SiO{sub 2}/(001)Si substrates were employed for film growth. In this study, X-ray diffraction measurements including θ–2θ measurements, reciprocal space mappings, and pole figure measurements were used to study the films. The film on (111)ITO//(111)yttria-stabilized zirconia was an (111)-orientated epitaxial film with ferroelectric orthorhombic phase; the film on (111)ITO/(111)Pt/TiO{sub x}/SiO{sub 2}/(001)Si was an (111)-oriented uniaxial textured film with ferroelectric orthorhombic phase; and no preferred orientation was observed for the film on the (111)Pt/TiO{sub x}/SiO{sub 2}/(001)Si substrate, which does not contain ITO. Polarization–hysteresis measurements confirmed that the films on ITO covered substrates had saturated ferroelectric hysteresis loops. A remanent polarization (P{sub r}) of 9.6 and 10.8 μC/cm{sup 2} and coercive fields (E{sub c}) of 1.9 and 2.0 MV/cm were obtained for the (111)-oriented epitaxial and uniaxial textured YHO7 films, respectively. These results demonstrate that the (111)-oriented ITO bottom electrodes play a key role in controlling the orientation and ferroelectricity of the phase formation of the solid films deposited at room temperature.

  11. High-pressure single-crystal neutron diffraction (to 20 kbar) using a pulsed source: Preliminary investigation of Tl3PSe4

    International Nuclear Information System (INIS)

    Alkire, R.W.; Larson, A.C.; Vergamini, P.J.; Schirber, J.E.; Morosin, B.

    1985-01-01

    A new technique is described for performing high-pressure single-crystal neutron diffraction [up to 20 kbar (2GPa) at room temperature], using a BeCu pressure cell, an area detector and the Los Alamos National Laboratory pulsed neutron source. Success of this method depends on the increase in information available with a multi-wavelength pulse neutron source, a novel orientation of a cylindrically symmetric pressure cell with its axis coincident with the neutron beam and a specific crystal orientation within the pressure cell. Bragg scattering from the pressure cell is avoided and background for a given 2theta is constant. For a crystal of orthorhombic or higher symmetry oriented with the incident beam passing midway between the major lattice vectors, it will be possible to refine a complete three-dimensional structure with data collected from only one pressure loading. Preliminary investigations of Tl 3 PSe 4 lattice parameters (space group Pcmn) at 15(1)kbar yielded linear compressibilities (. 1000 in kbar -1 ) of Ksub(a) = 1.05(8), Ksub(b) = 1.50(10), Ksub(c) = 1.20(8). The anisotropic compressibility is explained by examination of the ambient-pressure room-temperature structure. (orig.)

  12. High-pressure U3O8 with the fluorite-type structure

    International Nuclear Information System (INIS)

    Zhang, F.X.; Lang, M.; Wang, J.W.; Li, W.X.; Sun, K.; Prakapenka, V.; Ewing, R.C.

    2014-01-01

    A new high-pressure phase of U 3 O 8 , which has a fluorite-type structure, forms at pressures greater than ∼8.1 GPa that was confirmed by in situ x-ray diffraction (XRD) measurements. The fluorite-type U 3 O 8 is stable at pressures at least up to ∼40 GPa and temperatures to 1700 K, and quenchable to ambient conditions. Based on the XRD analysis, there is a huge volume collapse (>20%) for U 3 O 8 during the phase transition and the quenched high-pressure phase is 28% denser than the initial orthorhombic phase at ambient conditions. The high-pressure phase has a very low compressibility comparing with the starting orthorhombic phase. - Graphical abstract: α-U 3 O 8 is in a layered structure with orthorhombic symmetry, at high pressures, it transformed to a fluorite-type cubic structure. There are a lot of defects in the cubic structure, and it is a new kind of hyperstoichiometric uranium oxide, which is stable at ambient conditions. - Highlights: • A new fluorite-type high-pressure phase was found in hyperstoichometric UO 2 +x (x∼0.8). • The new high-pressure structure is quenchable to ambient conditions. • Pressure driven phase transition in orthorhombic U 3 O 8 was first found

  13. Room Temperature Monoclinic Phase in BaTiO3 Single Crystals

    Science.gov (United States)

    Denev, Sava; Kumar, Amit; Barnes, Andrew; Vlahos, Eftihia; Shepard, Gabriella; Gopalan, Venkatraman

    2010-03-01

    BaTiO3 is a well studied ferroelectric material for the last half century. It is well known to show phase transitions to tetragonal, orthorhombic and rhombohedral phases upon cooling. Yet, some old and some recent studies have argued that all these phases co-exist with a second phase with monoclinic distortion. Using optical second harmonic generation (SHG) at room temperature we directly present evidence for such monoclininc phase co-existing with tetragonal phase at room temperature. We observe domains with the expected tetragonal symmetry exhibiting 90^o and 180^o domain walls. However, at points of higher stress at the tips of the interpenetrating tetragonal domains we observe a well pronounced metastable ``staircase pattern'' with a micron-scale fine structure. Polarization studies show that this phase can be explained only by monoclinic symmetry. This phase is very sensitive to external perturbations such as temperature and fields, hence stabilizing this phase at room temperature could lead to large properties' tunability.

  14. Raman and Moessbauer study of the pseudo-orthorhombic-to-tetragonal phase transition in YBa2(Cu1-xFex)3O7-δ (0.02≤x≤0.15)

    International Nuclear Information System (INIS)

    Iliev, M.; Atanassova, Y.; Bozukov, L.; Tihov, J.; Hadjiev, V.G.; Liarokapis, E.

    1992-01-01

    The polarized Raman spectra from microcrystals of YBa 2 (Cu 1-x Fe x ) 3 O 7-δ (0.02≤x≤0.15) were studied in various scattering configurations allowing one to follow the variations with x of both diagonal (A g ) and non-diagonal (B 2g and B 3g ) Raman modes. It was found that the splitting of the strongest in intensity B 2g , B 3g Raman pair at 210 and 300 cm -1 associated with O(4) vibrations along a and b, respectively, decreases slightly with x, thus indicating that in a microscopic scale the structure remains orthorhombic over the whole substitutional range. The Moessbauer spectra for x=0.05, 0.10, and 0.15 showed a superlinear increase of the number of five-fold oxygen-coordinated Fe-atoms at the Cu(1)-sites. This is consistent with the assumption that Fe-clusters are formed along the microtwin boundaries at higher x. In this sense YBa 2 (Cu 1-x Fe x ) 3 O 7-δ could be considered as a two-phase system. The observed splitting of the A g Raman mode of Ba at x≥0.07 supports such an assumption. The Fe substitution increases the local disorder thus inducing additional Raman scattering of one-phonon density-of-states origin with a maximum at 580 cm -1 . (orig.)

  15. Structure investigation of fluorinated aluminophosphate ULM-3 Al templated by 3-methylaminopropylamine

    Science.gov (United States)

    Zabukovec Logar, Natasa; Mali, Gregor; Rajic, Nevenka; Jevtic, Sanja; Rangus, Mojca; Golobic, Amalija; Kaucic, Venceslav

    2010-05-01

    A single-crystal X-ray diffraction analysis of an open-framework aluminophosphate ULM-3 Al prepared by 3-methylaminopropylamine (MAPA) as structure-directing agent revealed an orthorhombic Pcab symmetry ( a=9.9949(4) Å, b=15.8229(7) Å, c=18.1963(5) Å, R=0.0648, Z=8, unit cell formula [Al 24P 24O 96F 16·C 32H 112N 16]), which differs from the Pbc2 1 symmetry of the structural analogue prepared in the presence of 1,4-diaminobutane. The 27Al, 31P, 19F, 13C and 1H NMR investigations, which were performed to study in detail MAPA arrangement inside the framework as well as the interactions of MAPA with the aluminophosphate host, confirmed the crystal symmetry and the proposed hydrogen bonding scheme between the template and the framework.

  16. Reflectivity of single-crystal GeS from 0.1-30 eV

    International Nuclear Information System (INIS)

    Wiley, J.D.; Buckel, W.J.; Braun, W.; Fehrenbach, G.W.; Himpsel, F.J.; Koch, E.E.

    1976-03-01

    The reflectivity of single-crystal, orthorhombic GeS has been measured at 300 K for all three polarizations in the photon energy range 0.1-30 eV. Eleven distinct peaks or shoulders are observed, about half of which can be associated with known structure in the valence-band density-of-states. A Kramers-Kronig analysis was performed, giving the optical constants and energy-loss functions in the 0-25 eV range. (orig.) [de

  17. Compression of Single-Crystal Orthopyroxene to 60GPa

    Science.gov (United States)

    Finkelstein, G. J.; Dera, P. K.; Holl, C. M.; Dorfman, S. M.; Duffy, T. S.

    2010-12-01

    Orthopyroxene ((Mg,Fe)SiO3) is one of the dominant phases in Earth’s upper mantle - it makes up ~20% of the upper mantle by volume. At high pressures and temperatures, this phase undergoes several well-characterized phase transitions. However, when compressed at low temperature and high-pressure, orthopyroxene is predicted to exhibit metastable behavior(1). Previous researchers have found orthoenstatite (Mg endmember of orthopyroxene) persists up to ~10 GPa, and diffraction(2-3), Raman(4), and elasticity(5) experiments suggest a phase transition above this pressure to an as-yet unidentified structure. While earlier diffraction data has surprisingly only been evaluated for structural information to ~9 GPa(2), changes in high-pressure Raman spectra to ~70 GPa indicate that several more high-pressure phase transitions in orthopyroxene are likely, including at least one change in Si-coordination(6). We have recently conducted exploratory experiments to further elucidate the high-pressure behavior of orthopyroxene. Compressing a single crystal of Fe-rich orthopyroxene (Fe0.66Mg0.24Ca0.05SiO3) using a diamond anvil cell, we observe phase transitions at ~10, 14, and 30 GPa, with the new phases having monoclinic, orthorhombic, and orthorhombic symmetries, respectively. While the first two transitions do not show a significant change in volume, the phase transition at ~30 GPa shows a large decrease in volume, which is consistent with a change in Si coordination number to mixed 4- and 6-fold coordination. References: [1] S. Jahn, American Mineralogist 93, 528-532 (2008). [2] R. J. Angel, J. M. Jackson, American Mineralogist 87, 558-561 (2002). [3] R. J. Angel, D. A. Hugh-Jones, Journal of Geophysical Research-Solid Earth 99, 19,777-19,783 (1994). [4] G. Serghiou, Journal of Raman Spectroscopy 34, 587-590 (2003). [5] J. Kung et al., Physics of the Earth and Planetary Interiors 147, 27-44 (2004). [6] G. Serghiou, A. Chopelas, R. Boehler, Journal of Physics: Condensed Matter

  18. High capacity orthorhombic LiMnO{sub 2} phases: role of piling up defects; Phases LiMnO{sub 2} orthorhombiques a haute capacite: role des defauts d`empilement

    Energy Technology Data Exchange (ETDEWEB)

    Deniard, P.; Croguennec, L.; Brec, R. [IMN Laboratoire de Chimie des Solides, 44 - Nantes (France); Lecerf, A. [Institut National des Sciences Appliquees (INSA), 35 - Rennes (France)

    1996-12-31

    The electrochemical performances of orthorhombic LiMnO{sub 2} compounds are analyzed in order to find a structural and/or morphological origin to the differences of electrochemical behaviours observed in compounds with different size of crystallites and different amounts of lattice defects. Energy capacity performances of 200 Ah/kg are reached for materials with crystallites of about 10{sup 7} Angstrom{sup 3} and with about 7% of defects, while energy capacities of only 80 Ah/kg are obtained for materials with ten times bigger crystallites. (J.S.) 3 refs.

  19. High capacity orthorhombic LiMnO{sub 2} phases: role of piling up defects; Phases LiMnO{sub 2} orthorhombiques a haute capacite: role des defauts d`empilement

    Energy Technology Data Exchange (ETDEWEB)

    Deniard, P; Croguennec, L; Brec, R [IMN Laboratoire de Chimie des Solides, 44 - Nantes (France); Lecerf, A [Institut National des Sciences Appliquees (INSA), 35 - Rennes (France)

    1997-12-31

    The electrochemical performances of orthorhombic LiMnO{sub 2} compounds are analyzed in order to find a structural and/or morphological origin to the differences of electrochemical behaviours observed in compounds with different size of crystallites and different amounts of lattice defects. Energy capacity performances of 200 Ah/kg are reached for materials with crystallites of about 10{sup 7} Angstrom{sup 3} and with about 7% of defects, while energy capacities of only 80 Ah/kg are obtained for materials with ten times bigger crystallites. (J.S.) 3 refs.

  20. Role of organic cations on hybrid halide perovskite CH3NH3PbI3 surfaces

    Science.gov (United States)

    Teng, Qiang; Shi, Ting-Ting; Tian, Ren-Yu; Yang, Xiao-Bao; Zhao, Yu-Jun

    2018-02-01

    Organic-inorganic hybrid halide perovskite CH3NH3PbI3 (MAPbI3) has received rapid progress in power conversion efficiency as promising photovoltaic materials, yet the surface structures and the role of MA cations are not well understood. In this work, we investigated the structural stability and electronic properties of (001) surface of cubic, (001) and (110) surfaces of tetragonal and orthorhombic phases of MAPbI3 with considering the orientation of MA cations, by density functional theory calculations. We demonstrate that the orientation of MA cations has profound consequences on the structural stability and the electronic properties of the surfaces, in contrast to the bulk phases. Compared with the MA-I terminated surfaces, the Pb-I2 terminated ones generally have smaller band gaps and the advantage to enable the photo-excited holes to transfer to the hole-transport materials in both tetragonal and orthorhombic phases. Overall, we suggest that the films with Pb-I2 terminated surfaces would prevail in high performance solar energy absorbers.

  1. Formation of self-organized Mn3O4 nanoinclusions in LaMnO3 films

    Science.gov (United States)

    Pomar, Alberto; Konstantinović, Zorica; Bagués, Nuria; Roqueta, Jaume; López-Mir, Laura; Balcells, Lluis; Frontera, Carlos; Mestres, Narcis; Gutiérrez-Llorente, Araceli; Šćepanović, Maja; Lazarević, Nenad; Popović, Zoran; Sandiumenge, Felip; Martínez, Benjamín; Santiso, José

    2016-09-01

    We present a single-step route to generate ordered nanocomposite thin films of secondary phase inclusions (Mn3O4) in a pristine perovskite matrix (LaMnO3) by taking advantage of the complex phase diagram of manganese oxides. We observed that in samples grown under vacuum growth conditions from a single LaMnO3 stoichiometric target by Pulsed Laser Deposition, the most favourable mechanism to accommodate Mn2+ cations is the spontaneous segregation of self-assembled wedge-like Mn3O4 ferrimagnetic inclusions inside a LaMnO3 matrix that still preserves its orthorhombic structure and its antiferromagnetic bulk-like behaviour. A detailed analysis on the formation of the self-assembled nanocomposite films evidences that Mn3O4 inclusions exhibit an epitaxial relationship with the surrounding matrix that it may be explained in terms of a distorted cubic spinel with slight ( 9º) c-axis tilting. Furthermore, a Ruddlesden-Popper La2MnO4 phase, helping to the stoichiometry balance, has been identified close to the interface with the substrate. We show that ferrimagnetic Mn3O4 columns influence the magnetic and transport properties of the nanocomposite by increasing its coercive field and by creating local areas with enhanced conductivity in the vicinity of the inclusions.

  2. Giant crystal-electric-field effect and complex magnetic behavior in single-crystalline CeRh3Si2

    Science.gov (United States)

    Pikul, A. P.; Kaczorowski, D.; Gajek, Z.; Stȩpień-Damm, J.; Ślebarski, A.; Werwiński, M.; Szajek, A.

    2010-05-01

    Single-crystalline CeRh3Si2 was investigated by means of x-ray diffraction, magnetic susceptibility, magnetization, electrical resistivity, and specific-heat measurements carried out in wide temperature and magnetic field ranges. Moreover, the electronic structure of the compound was studied at room temperature by cerium core-level x-ray photoemission spectroscopy (XPS). The physical properties were analyzed in terms of crystalline electric field and compared with results of ab initio band-structure calculations performed within the density-functional theory approach. The compound was found to crystallize in the orthorhombic unit cell of the ErRh3Si2 type (space group Imma No.74, Pearson symbol: oI24 ) with the lattice parameters a=7.1330(14)Å , b=9.7340(19)Å , and c=5.6040(11)Å . Analysis of the magnetic and XPS data revealed the presence of well-localized magnetic moments of trivalent cerium ions. All the physical properties were found to be highly anisotropic over the whole temperature range studied and influenced by exceptionally strong crystalline electric field with the overall splitting of the 4f1 ground multiplet exceeding 5700 K. Antiferromagnetic order of the cerium magnetic moments at TN=4.70(1)K and their subsequent spin rearrangement at Tt=4.48(1)K manifest themselves as distinct anomalies in the temperature characteristic of all the physical properties investigated and exhibit complex evolution in an external magnetic field. A tentative magnetic B-T phase diagram, constructed for B parallel to the b axis being the easy magnetization direction, shows very complex magnetic behavior of CeRh3Si2 , similar to that recently reported for an isostructural compound CeIr3Si2 . The electronic band-structure calculations corroborated the antiferromagnetic ordering of the cerium magnetic moments and well-reproduced the experimental XPS valence-band spectrum.

  3. Orthorhombic martensite formation upon aging in a Ti-30Nb-4Sn alloy

    Energy Technology Data Exchange (ETDEWEB)

    Salvador, Camilo A.F.; Lopes, Eder S.N. [University of Campinas (UNICAMP), School of Mechanical Engineering, 13083-860, Campinas, SP (Brazil); Ospina, Carlos A. [Brazilian Nanotechnology National Laboratory (LNNano), Campinas, 13083-970, SP (Brazil); Caram, Rubens, E-mail: caram@fem.unicamp.br [University of Campinas (UNICAMP), School of Mechanical Engineering, 13083-860, Campinas, SP (Brazil)

    2016-11-01

    The characteristics of orthorhombic martensite (α″) formed by step-quenching in a Ti-30Nb-4Sn (wt%) alloy have been investigated by transmission electron microscopy (TEM) and X-ray diffraction (XRD). According to literature, α″ lattice parameters depend mainly on the composition of the parent β phase. In this study, samples subjected to step quenching heat treatment presented α″ phase formation in the proximity of α phase laths, driven by two combined factors: solute rejection and lattice strain. Our results indicate that as the aging is prolonged, α″ becomes richer in solute content, which makes it more similar to the parent β phase. An average 2.55% lattice strain along [110]β directions was found to be necessary in order to obtain α″ from the β phase after 24 h of aging at 400 °C, followed by water-quenching. The initial lattice strain along the same direction was estimated at approximately 3.60% with zero aging time. The precipitation of the α phase does not inhibit a solute rich α″ phase formation. - Highlights: • A massive α″ martensite formation was observed after 24 h of heat treatment. • Martensite formation occurs in the vicinity of α phase laths. • Incorporation of Sn in the β phase reduces the strain needed to form α″ phase.

  4. Structure of the fully ferroelectric/fully ferroelastic orthohombic room-temperature phase of cobalt bromine boracite, Co3B7O13Br and nickel chlorine boracite, Ni3B7O13Cl

    International Nuclear Information System (INIS)

    Kubel, F.; Mao, S.Y.; Schmid, H.

    1992-01-01

    The X-ray crystal structures of optically controlled single-domain crystals of fully ferroelectric/fully ferroelastic cobalt bromine boracite, Co 3 B 7 O 13 Br (Co-Br) at 298 K [M r = 540.38, orthorhombic, Pca2 1 , a = 8.5614 (2), b = 8.5657 (2), c = 12.1196 (3) A, V = 888.78 (4) A 3 , Z = 4, D x = 4.04 Mg m -3 , λ(Mo Kα) = 0.7107 A, μ = 10.61 mm -1 , F(000) = 1020, R = 7.0, wR = 5.4%, 2824 reflections] and of nickel chlorine boracite, Ni 3 B 7 O 13 Cl (Ni-Cl) at 298 K [M r = 495.25, orthorhombic, Pca2 1 , a = 8.5105 (4), b = 8.4984 (4), c = 12.0324 (5) A, V = 870.25 (7) A 3 , Z = 4, D x = 3.78 Mg m -3 , λ(Mo Kα) = 0.7107 A, μ = 6.8 mm -1 , F(000) = 960, R = 3.5, wR = 3.1%, 2082 reflections] are reported. The metal surroundings of Co-Br and Ni-Cl were analyzed in detail and show two metal sites (Co2, Co3; Ni2, Ni3) with chemically similar environments and one metal site (Co1; Ni1) with a different environment. Six B atoms have a tetrahedral or slightly distorted tetrahedral coordination, whereas one B atom (B4) has triangular surroundings in both compounds. (orig.)

  5. Synthesis and structural characterization of Li{sub 3}K{sub 3}Eu{sub 7}(BO{sub 3}){sub 9}

    Energy Technology Data Exchange (ETDEWEB)

    Braeuchle, Sebastian; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie; Seibald, Markus [OSRAM GmbH, Schwabmuenchen (Germany). Corporate Innovation

    2017-07-01

    Li{sub 3}K{sub 3}Eu{sub 7}(BO{sub 3}){sub 9} was prepared by high-temperature solid state synthesis at 900 C in a platinum crucible from lithium carbonate, potassium carbonate, boric acid, and europium(III) oxide. The title compound crystallizes in the orthorhombic space group Pca2{sub 1} (no. 29) (Z = 4). The structure was refined from single-crystal X-ray diffraction data: a = 21.126(2), b = 6.502(2), c = 17.619(2) Aa, V = 2420.1(2) Aa{sup 3}, R1 = 0.0183 and wR2 = 0.0412 for all data. The crystal structure of Li{sub 3}K{sub 3}Eu{sub 7}(BO{sub 3}){sub 9} is isotypic to Li{sub 3}K{sub 3}Y{sub 7}(BO{sub 3}){sub 9} featuring isolated BO{sub 3} units and LiO{sub 6} octahedra forming [Li{sub 3}B{sub 4}O{sub 21}] units in the ac plane, which are linked by additional BO{sub 3} units. The K{sup +} and Eu{sup 3+} cations are arranged in the cavities of the structure.

  6. Zn(3)(4-OOCC(6)H(4)PO(3))(2): A polar metal phosphonate with pillared layered structure showing SHG-activity and large dielectric anisotropy.

    Science.gov (United States)

    Li, Jin-Tang; Cao, Deng-Ke; Akutagawa, Tomoyuki; Zheng, Li-Min

    2010-10-07

    A new metal phosphonate Zn(3)(4-OOCC(6)H(4)PO(3))(2) (1) is reported which crystallizes in orthorhombic space group Pca2(1). It shows a pillared layered structure in which the {ZnO(4)}, {ZnO(5)} and {PO(3)C} polyhedra are connected through corner- or edge-sharing to form an inorganic layer in the ab plane which contains 4- and 5-member rings. These layers are pillared by the uni-oriented 4-carboxylatephenylphosphonate ligands, thus leading to a polar 3D architecture. The dielectric anisotropy measurements of a single crystal of 1 reveal that dielectric constant along the inter-layer is larger than that along the intra-layer with a ratio of about 2.3. Second harmonic generation (SHG) activity is observed.

  7. In2Mo3O12: A low negative thermal expansion compound

    International Nuclear Information System (INIS)

    Marinkovic, Bojan A.; Ari, Monica; Jardim, Paula Mendes; Avillez, Roberto R. de; Rizzo, Fernando; Ferreira, Fabio Furlan

    2010-01-01

    Orthorhombic In 2 Mo 3 O 12 has low negative linear coefficient of thermal expansion (α l = -1.85 x 10 -6 o C -1 ) as evaluated by X-ray powder diffraction using a synchrotron facility. The linear coefficient of thermal expansion for orthorhombic In 2 Mo 3 O 12 is directly dependent on the inherent volume distortion parameter (υ) of InO 6 . This finding strongly corroborates the recently proposed relationship between the linear coefficient of thermal expansion in A 2 M 3 O 12 compounds (α l ) and the distortion level of AO 6 polyhedra. With the increase of inherent distortion parameter (υ) of AO 6 polyhedra, the linear coefficient of thermal expansion becomes more negative. Another important feature of AO 6 polyhedra, including InO 6 , is that their distortion increases as a function of temperature. Orthorhombic In 2 Mo 3 O 12 is stable in the studied temperature range, 370-760 o C.

  8. Spontaneous strain and microstructures of YBa2(Cu1-xCox)3O7-δ

    International Nuclear Information System (INIS)

    Schmahl, W.W.; Putnis, A.; Salje, E.; Blunt, J.; Zhang, D.N.; Freeman, P.; Graeme-Barber, A.

    1991-01-01

    Substitution of Co or Fe on the Cu(1) site in YBa 2 Cu 3 O 7-δ is known to decrease the ferroelastic spontaneous strain (orthorhombic) ε=2(b-a)/(a+b) and thus induce a macroscopic ferroelastic-paraelastic phase change from orthorhombic to tetragonal symmetry. Other substituents such as Zn and Ni preferentially occupy the Cu(2) sites, and do not show a pronounced effect on the orthorhombicity. Twinning on {110} occurs as a consequence of the ferroelastic spontaneous strain ε in the orthorhombic phase, and ε also controls the equilibrium spacing between the {110} twin planes. Hence chemical doping provides an excellent tool to control the number of twin planes per unit volume and to study potential flux-pinning properties of the twin microstructure. (orig.)

  9. Synthesis and single crystal x-ray diffraction study of a Schiff base derived from 4-acylpyrazolone and 2-aminophenol

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Naresh; Kant, Rajni, E-mail: vivek-gupta2k2@hotmail.com; Gupta, Vivek K., E-mail: vivek-gupta2k2@hotmail.com [Department of Physics and Electronics, University of Jammu, Jammu Tawi - 180006 (India); Jadeja, R. N. [Department of Chemistry, Faculty of Science, The M. S. University of Baroda, Vadodara-390002 (India)

    2014-04-24

    The title compound, (Z)-1-(3-chlorophenyl)-4[1((2hydroxyphenyl)amino)propylidene] -3-methyl-1H-pyrazol-5(4H)-one was synthesized by refluxing compound 1-(m-chlorophenyl)-3-methyl-4-propionyl-5-pyrazolone, with 2-aminophenol in ethanol. The compound crystallizes in the orthorhombic crystal system with space group Pca2{sub 1} having unit cell parameters: a = 26.2993(8), b = 7.0724(2) and c = 18.7170(5)Å. The structure contains two crystallographically independent molecules, A, and, B, in the asymmetric unit cell. The crystal structure was solved by direct method using single crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R- value of 0.049 for 5207 observed reflections.

  10. Ligand mediated synthesis of AgInSe2 nanoparticles with tetragonal/orthorhombic crystal phases

    International Nuclear Information System (INIS)

    Abazović, Nadica D.; Čomor, Mirjana I.; Mitrić, Miodrag N.; Piscopiello, Emanuela; Radetić, Tamara; Janković, Ivana A.; Nedeljković, Jovan M.

    2012-01-01

    Nanosized AgInSe 2 particles (d ∼ 7–25 nm) were synthesized using colloidal chemistry method at 270 °C. As solvents/surface ligands 1-octadecene, trioctylphosphine, and oleylamine were used. It was shown that choice of ligand has crucial impact not only on final crystal phase of nanoparticles, but also at mechanism of crystal growth. X-ray diffraction and TEM/HRTEM techniques were used to identify obtained crystal phases and to measure average size and shape of nanoparticles. UV/Vis data were used to estimate band-gap energies of obtained samples. It was shown that presented routes can provide synthesis of nanoparticles with desired crystal phase (tetragonal and/or orthorhombic), with band-gap energies in the range from 1.25 to 1.53 eV.

  11. Single-Crystal Growth of Cl-Doped n-Type SnS Using SnCl2 Self-Flux.

    Science.gov (United States)

    Iguchi, Yuki; Inoue, Kazutoshi; Sugiyama, Taiki; Yanagi, Hiroshi

    2018-06-05

    SnS is a promising photovoltaic semiconductor owing to its suitable band gap energy and high optical absorption coefficient for highly efficient thin film solar cells. The most significant carnage is demonstration of n-type SnS. In this study, Cl-doped n-type single crystals were grown using SnCl 2 self-flux method. The obtained crystal was lamellar, with length and width of a few millimeters and thickness ranging between 28 and 39 μm. X-ray diffraction measurements revealed the single crystals had an orthorhombic unit cell. Since the ionic radii of S 2- and Cl - are similar, Cl doping did not result in substantial change in lattice parameter. All the elements were homogeneously distributed on a cleaved surface; the Sn/(S + Cl) ratio was 1.00. The crystal was an n-type degenerate semiconductor with a carrier concentration of ∼3 × 10 17 cm -3 . Hall mobility at 300 K was 252 cm 2 V -1 s -1 and reached 363 cm 2 V -1 s -1 at 142 K.

  12. An iterative fast sweeping based eikonal solver for tilted orthorhombic media

    KAUST Repository

    Waheed, Umair bin

    2014-08-01

    Computing first-arrival traveltimes of quasi-P waves in the presence of anisotropy is important for high-end near-surface modeling, microseismic-source localization, and fractured-reservoir characterization, and requires solving an anisotropic eikonal equation. Anisotropy deviating from elliptical anisotropy introduces higher-order nonlinearity into the eikonal equation, which makes solving the eikonal equation a challenge. We address this challenge by iteratively solving a sequence of simpler tilted elliptically anisotropic eikonal equations. At each iteration, the source function is updated to capture the effects of the higher order nonlinear terms. We use Aitken extrapolation to speed up the convergence rate of the iterative algorithm. The result is an algorithm for first-arrival traveltime computations in tilted anisotropic media. We demonstrate our method on tilted transversely isotropic media and tilted orthorhombic media. Our numerical tests demonstrate that the proposed method can match the first arrivals obtained by wavefield extrapolation, even for strong anisotropy and complex structures. Therefore, for the cases where oneor two-point ray tracing fails, our method may be a potential substitute for computing traveltimes. Our approach can be extended to anisotropic media with lower symmetries, such as monoclinic or even triclinic media.

  13. An iterative fast sweeping based eikonal solver for tilted orthorhombic media

    KAUST Repository

    Waheed, Umair bin; Yarman, Can Evren; Flagg, Garret

    2014-01-01

    Computing first-arrival traveltimes of quasi-P waves in the presence of anisotropy is important for high-end near-surface modeling, microseismic-source localization, and fractured-reservoir characterization, and requires solving an anisotropic eikonal equation. Anisotropy deviating from elliptical anisotropy introduces higher-order nonlinearity into the eikonal equation, which makes solving the eikonal equation a challenge. We address this challenge by iteratively solving a sequence of simpler tilted elliptically anisotropic eikonal equations. At each iteration, the source function is updated to capture the effects of the higher order nonlinear terms. We use Aitken extrapolation to speed up the convergence rate of the iterative algorithm. The result is an algorithm for first-arrival traveltime computations in tilted anisotropic media. We demonstrate our method on tilted transversely isotropic media and tilted orthorhombic media. Our numerical tests demonstrate that the proposed method can match the first arrivals obtained by wavefield extrapolation, even for strong anisotropy and complex structures. Therefore, for the cases where oneor two-point ray tracing fails, our method may be a potential substitute for computing traveltimes. Our approach can be extended to anisotropic media with lower symmetries, such as monoclinic or even triclinic media.

  14. An oxotantalate with network-type structure: Cs3Ta5O14

    International Nuclear Information System (INIS)

    Serafin, M.; Hoppe, R.

    1982-01-01

    Cs 3 Ta 5 O 14 was obtained for the first time as colourless single crystals, orthorhombic, a = 26.235(2), b = 7.429(1), c = 7.388(1) A, Z = 4, space group Pbam. According to four-circle-diffractometer data (1521 hkl, F 0 > 1.5 σ(F 0 ), 3 0 0 , R = 10%) it crystallizes with a complicated network-type structure. Ta is partly in an octahedral (C.N.6), partly in a trigonal-bipyramidal (C.N.5) environment. The [Ta 5 O 14 ] network contains channels occupied by Cs. Effective Coordination Numbers, ECoN, and the Madelung Part of the Lattice Energy, MAPLE, have been calculated and are discussed. (author)

  15. Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3

    International Nuclear Information System (INIS)

    Meyer, Kai-Christian; Gröting, Melanie; Albe, Karsten

    2015-01-01

    The kinetics of octahedral tilt transitions in the lead-free relaxor material sodium bismuth titanate Na 1/2 Bi 1/2 TiO 3 (NBT) is investigated by electronic structure calculations within density functional theory. Energy barriers for transitions between tetragonal, rhombohedral and orthorhombic tilts in cation configurations with [001]- and [111]-order on the A-sites are determined by nudged elastic band calculations. By tilting entire layers of octahedra simultaneously we find that the activation energy is lower for structures with 001-order compared to such with 111-order. The energetic coupling between differently tilted layers is, however, negligibly small. By introducing a single octahedral defect we create local tilt disorder and find that the deformation energy of the neighboring octahedra is less in a rhombohedral than in a tetragonal structure. By successively increasing the size of clusters of orthorhombic defects in a rhombohedral matrix with 001-order, we determine a critical cluster size of about 40 Å . Thus groups of about ten octahedra can be considered as nuclei for polar nanoregions, which are the cause of the experimentally observed relaxor behavior of NBT. - Graphical abstract: Nine orthorhombic oxygen octahedral tilt defects in a rhombohedral tilt configuration. - Highlights: • Chemical order influences energy barriers of octahedral tilt transitions. • The octahedral deformation energy is lower in rhombohedral phases. • Tilt defect clusters are more likely in rhombohedral structures. • Tilt defect clusters can act as nuclei for polar nanoregions

  16. An efficient eikonal solver for tilted transversely isotropic and tilted orthorhombic media

    KAUST Repository

    Waheed, Umair bin

    2014-01-01

    Computing first-arrival traveltimes in the presence of anisotropy is important for high-end near surface modeling, microseismic source localization, and fractured reservoir characterization. Anisotropy deviating from elliptical anisotropy introduces higher-order nonlinearity into the eikonal equation, which makes solving the equation a challenging task. We address this challenge by iteratively solving a sequence of simpler tilted elliptically anisotropic eikonal equations. At each iteration, the source function is updated to capture the effects due to the higher order nonlinear terms in the anisotropy. We use Aitken extrapolation to speed up the convergence rate of the iterative algorithm. The result is an efficient algorithm for firstarrival traveltime computations in tilted anisotropic media. We demonstrate the proposed method for the tilted transversely isotropic media and the tilted orthorhombic media. Numerical tests show that the proposed method is feasible and produces results that are comparable to wavefield extrapolation, even for strongly anisotropic and complex structures. Therefore, for the cases where one or two-point ray tracing fails, our method may be a potential substitute for computing traveltimes.

  17. Formation of self-organized Mn3O4 nanoinclusions in LaMnO3 films

    Directory of Open Access Journals (Sweden)

    Alberto Pomar

    2016-09-01

    Full Text Available We present a single-step route to generate ordered nanocomposite thin films of secondary phase inclusions (Mn3O4 in a pristine perovskite matrix (LaMnO3 by taking advantage of the complex phase diagram of manganese oxides. We observed that in samples grown under vacuum growth conditions from a single LaMnO3 stoichiometric target by Pulsed Laser Deposition, the most favourable mechanism to accommodate Mn2+ cations is the spontaneous segregation of self-assembled wedge-like Mn3O4 ferrimagnetic inclusions inside a LaMnO3 matrix that still preserves its orthorhombic structure and its antiferromagnetic bulk-like behaviour. A detailed analysis on the formation of the self-assembled nanocomposite films evidences that Mn3O4 inclusions exhibit an epitaxial relationship with the surrounding matrix that it may be explained in terms of a distorted cubic spinel with slight (~9º c-axis tilting. Furthermore, a Ruddlesden-Popper La2MnO4 phase, helping to the stoichiometry balance, has been identified close to the interface with the substrate. We show that ferrimagnetic Mn3O4 columns influence the magnetic and transport properties of the nanocomposite by increasing its coercive field and by creating local areas with enhanced conductivity in the vicinity of the inclusions.

  18. Getting nanometric MoO3 through chemical synthesis and high energy milling

    International Nuclear Information System (INIS)

    Santos-Beltrán, M.; Paraguay-Delgado, F.; Santos-Beltrán, A.; Fuentes, L.

    2015-01-01

    The effects of high energy mechanical milling (HEMM) were studied on the microstructure and optical properties of MoO 3 for hexagonal and orthorhombic phases. Employing HEMM was possible change particle size as a function of mechanical milling time, as well as the small quantity transformation percentage from hexagonal to orthorhombic phase. The relationship between microstrain and optical properties generated was studied. The electronic structures were calculated using the Density Functional Theory (DFT); to determinate partial density of state (PDOS). Band gap structure calculations show a good correlation between experimental and simulated data. The approximated values of microstrain, particle size, lattice parameters and oxygen vacancies were obtained employing the Rietveld refinement of X-ray diffraction patterns. Samples were characterized by electron microscopy techniques, surface area analysis (BET), thermal-gravimetric analysis (TGA), differential scanning calorimetry (DSC) and ultraviolet–visible spectroscopy (UV–Vis). It was possible, obtain particles with size below 40 nm by 30 min milling. - Graphical abstract: Orthorhombic phase, SEM image, SAED before milling, milling NPs, Particle size and band gap variation by milling time. - Highlights: • MoO 3 with hexagonal and orthorhombic structures was synthesized selectively. • By milling short time (30 m), it was possible get 40 nm diameter particles. • The band gap decrease for nanoparticles, then corroborated by simulation. • MoO 3 nanoparticles get high surface area for new technologic applications

  19. Microwave-assisted hydrothermal synthesis of Bi2S3 nanorods in flower-shaped bundles

    International Nuclear Information System (INIS)

    Thongtem, Titipun; Pilapong, Chalermchai; Kavinchan, Jutarat; Phuruangrat, Anukorn; Thongtem, Somchai

    2010-01-01

    Bi 2 S 3 nanorods in flower-shaped bundles were successfully synthesized from the decomposition of Bi-thiourea complexes under the microwave-assisted hydrothermal process. X-ray powder diffraction (XRD) patterns and field emission scanning electron microscopy (FE-SEM) show that Bi 2 S 3 has the orthorhombic phase and appears as nanorods in flower-shaped bundles. A transmission electron microscopic (TEM) study reveals the independent single Bi 2 S 3 nanorods with their growth along the [0 0 1] direction. A possible formation mechanism of Bi 2 S 3 nanorods in flower-shaped bundles is also proposed and discussed. Their UV-vis spectrum shows the absorbance at 596 nm, with its direct energy band gap of 1.82 eV.

  20. Synthesis and crystal structure of a polymeric zinc(II complex derived from 4-nitro- phenylacetic acid and propane-1,3-diamine

    Directory of Open Access Journals (Sweden)

    G-H. Sheng

    2014-05-01

    Full Text Available A new polymeric zinc(II complex, [ZnL2(PDA]n, has been prepared by the reaction of zinc sulfate, 4-nitrophenylacetic acid, and propane-1,3-diamine (PDA in water. Structure of the complex has been characterized by single-crystal X-ray diffraction. The complex crystallizes as orthorhombic space group Pnma, with unit cell dimensions a = 15.732(1 Å, b = 23.912(1 Å, c = 5.5565(3 Å, V = 2090.2(2 Å3, Z = 4, R1 = 0.0427, wR2 = 0.0968, S = 1.048. The Zn atom is coordinated in a tetrahedral geometry. Single crystals of the complex are stabilized by hydrogen bonds and p···p interactions. DOI: http://dx.doi.org/10.4314/bcse.v28i2.17

  1. High-pressure behavior of methylammonium lead iodide (MAPbI_3) hybrid perovskite

    International Nuclear Information System (INIS)

    Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

    2016-01-01

    In this paper we provide an accurate high-pressure structural and optical study of the MAPbI_3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

  2. High-pressure behavior of methylammonium lead iodide (MAPbI3) hybrid perovskite

    Science.gov (United States)

    Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

    2016-05-01

    In this paper we provide an accurate high-pressure structural and optical study of the MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

  3. Lateral electric-field control of giant magnetoresistance in Co/Cu/Fe/BaTiO3 multiferroic heterostructure

    International Nuclear Information System (INIS)

    Savitha Pillai, S.; Kojima, H.; Itoh, M.; Taniyama, T.

    2015-01-01

    We report lateral electric-field-driven sizable changes in the magnetoresistance of Co/Cu/Fe tri-layered wires on BaTiO 3 single crystal. While the observed change is marginal in the tetragonal phase of BaTiO 3 , it reaches over 40% in the orthorhombic and rhombohedral phases with an electric field of 66 kV/cm. We attribute it to possible electric-field-induced variations of the spin-dependent electronic structures, i.e., spin polarization, of the Fe via interfacial strain transfer from BaTiO 3 . The contrasting results for the different phases of BaTiO 3 are discussed, associated with the distinct aspects of the ferroelectric polarization switching processes in each phase

  4. Lateral electric-field control of giant magnetoresistance in Co/Cu/Fe/BaTiO3 multiferroic heterostructure

    Science.gov (United States)

    Savitha Pillai, S.; Kojima, H.; Itoh, M.; Taniyama, T.

    2015-08-01

    We report lateral electric-field-driven sizable changes in the magnetoresistance of Co/Cu/Fe tri-layered wires on BaTiO3 single crystal. While the observed change is marginal in the tetragonal phase of BaTiO3, it reaches over 40% in the orthorhombic and rhombohedral phases with an electric field of 66 kV/cm. We attribute it to possible electric-field-induced variations of the spin-dependent electronic structures, i.e., spin polarization, of the Fe via interfacial strain transfer from BaTiO3. The contrasting results for the different phases of BaTiO3 are discussed, associated with the distinct aspects of the ferroelectric polarization switching processes in each phase.

  5. Symmetry determination on Pb-free piezoceramic 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 using convergent beam electron diffraction method

    International Nuclear Information System (INIS)

    Gao, Jinghui; Zhong, Lisheng; Zhang, Lixue; Xue, Dezhen; Kimoto, Takayoshi; Song, Minghui; Ren, Xiaobing

    2014-01-01

    (1−x)(Ba(Zr 0.2 Ti 0.8 )O 3 -x(Ba 0.7 Ca 0.3 )TiO 3 (BZT-xBCT) Pb-free piezoceramic has been reported showing ultrahigh piezoelectric performance in its morphotropic phase boundary (MPB) region. However, the crystal structure characteristic for the MPB composition of BZT-xBCT is still under debate—between single orthorhombic phase and tetragonal + rhombohedral two phase mixture. In the present study, we perform the local symmetry determination on the MPB composition x = 0.5 using convergent beam electron diffraction analysis (CBED). Our CBED results from multiple zone axes suggest that there are two coexisting phases with the point group symmetries of 4 mm (tetragonal) and 3 m (rhombohedral) respectively, which agree with two phase mixture model. The strong piezoelectricity can thus be understood by considering the polarization rotation between tetragonal and rhombohedral phases by external field

  6. Order-disorder phase transitions and their influence on the structure and vibrational properties of new hybrid material: 2-Amino-4-methyl-3-nitropyridinium trifluoroacetate

    International Nuclear Information System (INIS)

    Lorenc, J.; Bryndal, I.; Syska, W.; Wandas, M.; Marchewka, M.; Pietraszko, A.; Lis, T.; Maczka, M.; Hermanowicz, K.; Hanuza, J.

    2010-01-01

    Graphical abstract: New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at ∼162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed. - Abstract: New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at ∼162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed.

  7. Order-disorder phase transitions and their influence on the structure and vibrational properties of new hybrid material: 2-Amino-4-methyl-3-nitropyridinium trifluoroacetate

    Energy Technology Data Exchange (ETDEWEB)

    Lorenc, J., E-mail: jadwiga.lorenc@ue.wroc.pl [Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economy, University of Economic, Wroclaw (Poland); Bryndal, I. [Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economy, University of Economic, Wroclaw (Poland); Faculty of Chemistry, University of Wroclaw (Poland); Syska, W.; Wandas, M. [Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economy, University of Economic, Wroclaw (Poland); Marchewka, M.; Pietraszko, A. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland); Lis, T. [Faculty of Chemistry, University of Wroclaw (Poland); Maczka, M.; Hermanowicz, K. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland); Hanuza, J. [Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economy, University of Economic, Wroclaw (Poland); Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland)

    2010-08-23

    Graphical abstract: New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at {approx}162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed. - Abstract: New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at {approx}162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed.

  8. Crystallographic and magnetic properties of nanocrystalline perovskite structure SmFeO3 orthoferrite

    Science.gov (United States)

    Kumar, Ashwini; Shen, Jingdong; Zhao, Huihui; Zhengjian, Qi; Li, Qi

    2018-05-01

    In this article, we present the structural and magnetic studies of pristine SmFeO3 nanocrystalline ceramic samples as sintered at temperature 850 °C and 1000 °C. X-ray powder diffraction data confirm the existence of single-phase nature with orthorhombic (Pbnm) structure of the samples. The SEM image reveals spherical particles with a size range of 60-130 nm for SFO-850 and SFO-1000 samples. X-ray absorption spectroscopy studies on Fe L3,2 and O K-edges of SmFeO3 sample revealed the homo-valence state of Fe in these materials. From magnetization studies it has been observed the materials exhibit ferromagnetic and antiferromagnetic (canted spin structure) sub-lattices, which results strong magnetic anisotropy in the system.

  9. Crystal structures of lazulite-type oxidephosphates TiIIITiIV3O3(PO4)3 and MIII4TiIV27O24(PO4)24 (MIII=Ti, Cr, Fe)

    International Nuclear Information System (INIS)

    Schoeneborn, M.; Glaum, R.; Reinauer, F.

    2008-01-01

    Single crystals of the oxidephosphates Ti III Ti IV 3 O 3 (PO 4 ) 3 (black), Cr III 4 Ti IV 27 O 24 (PO 4 ) 24 (red-brown, transparent), and Fe III 4 Ti IV 27 O 24 (PO 4 ) 24 (brown) with edge-lengths up to 0.3 mm were grown by chemical vapour transport. The crystal structures of these orthorhombic members (space group F2dd ) of the lazulite/lipscombite structure family were refined from single-crystal data [Ti III Ti IV 3 O 3 (PO 4 ) 3 : Z=24, a=7.3261(9) A, b=22.166(5) A, c=39.239(8) A, R 1 =0.029, wR 2 =0.084, 6055 independent reflections, 301 variables; Cr III 4 Ti IV 27 O 24 (PO 4 ) 24 : Z=1, a=7.419(3) A, b=21.640(5) A, c=13.057(4) A, R 1 =0.037, wR 2 =0.097, 1524 independent reflections, 111 variables; Fe III 4 Ti IV 27 O 24 (PO 4 ) 24 : Z=1, a=7.4001(9) A, b=21.7503(2) A, c=12.775(3) A, R 1 =0.049, wR 2 =0.140, 1240 independent reflections, 112 variables). For Ti III Ti IV O 3 (PO 4 ) 3 a well-ordered structure built from dimers [Ti III,IV 2 O 9 ] and [Ti IV,IV 2 O 9 ] and phosphate tetrahedra is found. The metal sites in the crystal structures of Cr 4 Ti 27 O 24 (PO 4 ) 24 and Fe 4 Ti 27 O 24 (PO 4 ) 24 , consisting of dimers [M III Ti IV O 9 ] and [Ti IV,IV 2 O 9 ], monomeric [Ti IV O 6 ] octahedra, and phosphate tetrahedra, are heavily disordered. Site disorder, leading to partial occupancy of all octahedral voids of the parent lipscombite/lazulite structure, as well as splitting of the metal positions is observed. According to Guinier photographs Ti III 4 Ti IV 27 O 24 (PO 4 ) 24 (a=7.418(2) A, b=21.933(6) A, c=12.948(7) A) is isotypic to the oxidephosphates M III 4 Ti IV 27 O 24 (PO 4 ) 24 (M III : Cr, Fe). The UV/vis spectrum of Cr 4 Ti 27 O 24 (PO 4 ) 24 reveals a rather small ligand-field splitting Δ o =14,370 cm -1 and a very low nephelauxetic ratio β=0.72 for the chromophores [Cr III O 6 ] within the dimers [Cr III Ti IV O 9 ]. - Graphical abstract: Single crystals of the oxidephosphates Ti III Ti IV 3 O 3 (PO 4 ) 3 (black), Cr III 4 Ti IV 27 O

  10. Long-wave UVA radiation excited warm white-light emitting NaGdTiO4: Tm3+/Dy3+/Eu3+ ions tri-doped phosphors: Synthesis, energy transfer and color tunable properties

    International Nuclear Information System (INIS)

    Bharat, L. Krishna; Du, Peng; Yu, Jae Su

    2016-01-01

    NaGdTiO 4 (NGT) phosphors doped with different activator ions (Tm 3+ , Dy 3+ , and Eu 3+ ) were synthesized by a conventional solid-state reaction method in an ambient atmosphere. These phosphors were characterized by scanning electron microscope images, transmission electron microscope images, X-ray diffraction patterns, Fourier transform infrared spectra, and photoluminescence spectra. All the samples were crystallized in an orthorhombic phase with a space group of Pbcm (57). In Tm 3+ /Dy 3+ ions co-doped samples, white-light emission was observed under near-ultraviolet (NUV) excitation. In addition, the energy transfer between Tm 3+ and Dy 3+ ions was proved to be a resonant type via an electric dipole–dipole mechanism and the critical distance of energy transfer was calculated to be 19.91 Å. Furthermore, Tm 3+ /Dy 3+ /Eu 3+ ions tri-doped NGT phosphors demonstrated warm white-light emission by appropriately tuning the activator content, based on the principle of energy transfer. These NUV wavelength excitable phosphors exhibit great potential as a single-phase full-color emitting phosphor for white light-emitting diode applications. - Highlights: • The pebble shaped NaGdTiO 4 particles were prepared by solid-state reaction method. • Tm 3+ and Dy 3+ single doping gives respective blue and cool white light emission. • The Tm 3+ /Dy 3+ ions co-doped samples give CIE values near to standard white light. • Addition of Eu 3+ ions shifts the CIE values towards warm white light region. • This single phase white light emitting phosphors have lower CCT values (<5000 K).

  11. Structural and superconducting properties of oxygen-deficient NdBa sub 2 Cu sub 3 O sub 7 minus. delta

    Energy Technology Data Exchange (ETDEWEB)

    Shaked, H. (Nuclear Research Center-Negev, Post Office Box 9001, Beer Sheva, Israel (IL) Ben Gurion University of the Negev, Post Office Box 653, Beer Sheva, Israel (IL)); Veal, B.W.; Faber, J. Jr.; Hitterman, R.L.; Balachandran, U.; Tomlins, G.; Shi, H.; Morss, L.; Paulikas, A.P. (Argonne National Laboratory, Argonne, Illinois 60439 (USA))

    1990-03-01

    Neutron diffraction was used to determine the structural properties of oxygen deficient NdBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} for 0.09{lt}{delta}{lt}0.74. It was found that superconductivity disappears at the orthorhombic-to-tetragonal phase transition which occurs at {delta}{sub {ital O}{ital T}}=0.45. Structural parameters vary smoothly with {delta} but exhibit a change in slope at the orthorhombic-to-tetragonal transition. The structural properties exhibit the same features found in YBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} where {delta}{sub {ital O}{ital T}}=0.65. It is shown that the repulsion energy of oxygen atoms in the O(1) and O(5) sites in NdBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} is smaller than in YBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}}. This lower repulsion energy stabilizes the orthorhombic phase at lower values of {delta}. It is argued that the disappearance of superconductivity at the orthorhombic-to-tetragonal transition is an inherent property of the {ital R}Ba{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} ({ital R} denotes rare earth) system.

  12. New dielectric material systems of Sr{sub x}Nd{sub 2(1}–{sub x)/3}TiO{sub 3} perovskites-like at microwave frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Qu, Jingjing [Department of Information Engineering, Guilin University of Aerospace Technology, Guilin 541004 (China); Liu, Fei, E-mail: liufeiguet@163.com [College of Material Science and Engineering, Central South University, Changsha 410083 (China); College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Wei, Xing [Department of Information Engineering, Guilin University of Aerospace Technology, Guilin 541004 (China); Yuan, Changlai [College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Liu, Xinyu [College of Material Science and Engineering, Central South University, Changsha 410083 (China); College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Huang, Xianpei [College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Liu, Xiao [College of Material Science and Engineering, Central South University, Changsha 410083 (China); College of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China)

    2016-04-15

    Perovskite compounds, Sr{sub x}Nd{sub 2(1−x)/3}TiO{sub 3} (SNTx) with x ranging from 0.05 to 0.2, were prepared by the conventional solid–state reaction method. X-ray diffraction patterns illustrated that high density and single phase products were obtained for all samples, indicating that a small level of Sr addition could substantially stabilise the structure and maintain a single phase for Nd{sub 2/3}TiO{sub 3} ceramics. But there was also an orthorhombic space groups transition from Pnma to P4/mmm when x was above 0.18. In addition, the dielectric constant (ε{sub r}) of SNTx ceramics had improved from ∼85.6 to ∼112 with increasing x value due to the larger ionic polarizability of Sr{sup 2+} than that of Nd{sup 3+}. Notably, the product of dielectric Q value and resonant frequency (Q × f) of ∼295–650 at 3.07–3.32 GHz was strongly dependent on the grain size and the cation deficient in the present systems. Either increasing grain size or decreasing A-site vacancies led to an increase in the Q × f value. Besides, a temperature coefficient of resonant frequency (τ{sub f}) of the SNTx ceramics sintered at their optimum densification temperature gradually increases from 191.7 ppm/°C (x = 0.05) to 221.3 ppm/°C (x = 0.2), which results from the lower rattling effect and higher symmetry in BO{sub 6} octahedra of perovskite structure according to bond valence theory and tolerance factor (t). - Highlights: • A small level of Sr addition could stabilise the structure for Nd{sub 2/3}TiO{sub 3} ceramics. • The rattling effect of BO{sub 6} octahedra increases with decreasing B-site bond valence. • There was an orthorhombic space groups transition from Pnma to P4/mmm. • Homogeneous grain size and decreasing A-site vacancies led to an increase in Q × f.

  13. Effective modeling and reverse-time migration for novel pure acoustic wave in arbitrary orthorhombic anisotropic media

    Science.gov (United States)

    Xu, Shigang; Liu, Yang

    2018-03-01

    The conventional pseudo-acoustic wave equations (PWEs) in arbitrary orthorhombic anisotropic (OA) media usually have coupled P- and SV-wave modes. These coupled equations may introduce strong SV-wave artifacts and numerical instabilities in P-wave simulation results and reverse-time migration (RTM) profiles. However, pure acoustic wave equations (PAWEs) completely decouple the P-wave component from the full elastic wavefield and naturally solve all the aforementioned problems. In this article, we present a novel PAWE in arbitrary OA media and compare it with the conventional coupled PWEs. Through decomposing the solution of the corresponding eigenvalue equation for the original PWE into an ellipsoidal differential operator (EDO) and an ellipsoidal scalar operator (ESO), the new PAWE in time-space domain is constructed by applying the combination of these two solvable operators and can effectively describe P-wave features in arbitrary OA media. Furthermore, we adopt the optimal finite-difference method (FDM) to solve the newly derived PAWE. In addition, the three-dimensional (3D) hybrid absorbing boundary condition (HABC) with some reasonable modifications is developed for reducing artificial edge reflections in anisotropic media. To improve computational efficiency in 3D case, we adopt graphic processing unit (GPU) with Compute Unified Device Architecture (CUDA) instead of traditional central processing unit (CPU) architecture. Several numerical experiments for arbitrary OA models confirm that the proposed schemes can produce pure, stable and accurate P-wave modeling results and RTM images with higher computational efficiency. Moreover, the 3D numerical simulations can provide us with a comprehensive and real description of wave propagation.

  14. Optical properties of GaS:Ho3+ and GaS:Tm3+ single crystals

    International Nuclear Information System (INIS)

    Jin, Moon-Seog; Kim, Chang-Dae; Kim, Wha-Tek

    2004-01-01

    GaS:Ho 3+ and GaS:Tm 3+ single crystals were grown by using the chemical transport reaction method. We measured the optical absorption, the infra-red absorption, and the photoluminescence spectra of the single crystals. The direct and the indirect energy band gaps of the single crystals at 13 K were identified. Infra-red absorption peaks at 6 K appeared in the single crystals. Broad emission bands at 6 K were observed at 464 nm and 580 nm for GaS:Ho 3+ and 462 nm and 581 nm for GaS:Tm 3+ . These broad emission bands were identified as originating from donor-acceptor pair recombinations. Sharp emission peak groups were observed near 435 nm, 495 nm, and 660 nm for GaS:Ho 3+ and near 672 nm for GaS:Tm 3+ . These sharp emission peak groups were identified as being due to the electron transitions between the energy levels of Ho 3+ and Tm 3+ . Especially, white photoluminescence was obtained in the GaS:Ho 3+ single crystal.

  15. Synthesis and structural and electrical characterization of new materials Bi3R2FeTi3O15

    International Nuclear Information System (INIS)

    Gil Novoa, O.D.; Landínez Téllez, D.A.; Roa-Rojas, J.

    2012-01-01

    In this work we report the synthesis of polycrystalline samples of Bi 5 FeTi 3 O 15 and Bi 3 R 2 FeTi 3 O 15 new compounds with R=Nd, Sm, Gd, Dy, Ho and Yb. The materials were synthesized by the standard solid state reaction recipe from high purity (99.99%) powders. The structural characteristics of materials were analyzed by X-ray diffraction experiments. Rietveld refinement by the GSAS code was performed, taking the input data from the ICSD 74037 database. Results reveal that materials crystallized in orthorhombic single-phase structures and space group Fmm2. Measurements of polarization as a function of applied electric field were carried out using a Radiant Technology polarimeter. We determine the occurrence of hysteretic behaviors, which are characteristic of ferroelectric materials. The main values of remnant and coercive applied fields were observed for substitutions with Yb and Nd, which have the main atomic radii.

  16. Crystal growth and characterization of new semiorganic nonlinear optical single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kulshrestha, Shobha, E-mail: shobha011986@gmail.com; Shrivastava, A. K., E-mail: ashwaniaks@rediffmail.com [School of Studies in Physics, Jiwaji University Gwalior (M.P.) – 474 011 (India)

    2016-05-06

    An organic material of a L-histidine monohydrochloride single crystal was grown in a distilled water solution using the slow evaporation method at 40–45°C. The grown crystal was transparent and colourless, with a size of about 20 × 9 × 5 mm{sup 3}, obtained within a period of 21 days. The solubility of grown crystals have found out at various temperatures. The UV-visible transmittance studies show that the grown crystals have wide optical transparency in the entire visible region It is observed that the crystal has transparency window from 255nm to 700nm and its energy gap (Eg) found to be is 3.1eV. The grown crystal was subjected to powder X-ray diffraction analysis, confirming that the orthorhombic crystalline nature of the crystal. To identify the surface morphology, the as grown crystal was subjected to FE-SEM technique. The chemical composition of the grown crystal was estimated by Energy dispersive X-ray analysis. The optical behaviour of the grown crystal was analyzed by PL study.

  17. Synthesis and upconversion luminescence properties of YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers derived from Y{sub 2}O{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Li Dan; Dong Xiangting, E-mail: dongxiangting888@163.com; Yu Wensheng; Wang Jinxian; Liu Guixia [Changchun University of Science and Technology, Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province (China)

    2013-06-15

    YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers were successfully fabricated via fluorination of the relevant Y{sub 2}O{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers which were obtained by calcining the electrospun PVP/[Y(NO{sub 3}){sub 3} + Yb(NO{sub 3}){sub 3} + Er(NO{sub 3}){sub 3}] composite nanofibers. The morphology and properties of the products were investigated in detail by X-ray diffraction, scanning electron microscope, transmission electron microscope, and fluorescence spectrometer. YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers were pure orthorhombic phase with space group Pnma and were hollow-centered structure with mean diameter of 174 {+-} 22 nm, and YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers are composed of nanoparticles with size in the range of 30-60 nm. Upconversion emission spectrum analysis manifested that YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers emitted strong green and weak red upconversion emissions centering at 523, 545, and 654 nm, respectively. The green and red emissions were, respectively, originated from {sup 2}H{sub 11/2}/{sup 4}S{sub 3/2} {yields} {sup 4}I{sub 15/2} and {sup 4}F{sub 9/2} {yields} {sup 4}I{sub l5/2} energy levels transitions of the Er{sup 3+} ions. Moreover, the emitting colors of YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers were located in the green region in CIE chromaticity coordinates diagram. This preparation technique could be applied to prepare other rare earth fluoride upconversion luminescence hollow nanofibers.Graphical AbstractYF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers with orthorhombic structure were synthesized by fluorination of the electrospun Y{sub 2}O{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers via a double-crucible method using NH{sub 4}HF{sub 2} as fluorinating agent. The mean diameter of YF{sub 3}:Yb{sup 3+}/Er{sup 3+} hollow nanofibers was 174 {+-} 22 nm. The fluorination method we proposed here has been proved to be an important method, as it can not only

  18. Effect of applied orthorhombic lattice distortion on the antiferromagnetic phase of CeAuSb2

    Science.gov (United States)

    Park, Joonbum; Sakai, Hideaki; Erten, Onur; Mackenzie, Andrew P.; Hicks, Clifford W.

    2018-01-01

    We study the response of the antiferromagnetism of CeAuSb2 to orthorhombic lattice distortion applied through in-plane uniaxial pressure. The response to pressure applied along a 〈110 〉 lattice direction shows a first-order transition at zero pressure, which shows that the magnetic order spontaneously lifts the (110 ) /(1 1 ¯0 ) symmetry of the unstressed lattice. Sufficient 〈100 〉 pressure appears to rotate the principal axes of the order from 〈110 〉 to 〈100 〉 . At low 〈100 〉 pressure, the transition at TN is weakly first order; however, it becomes continuous above a threshold 〈100 〉 pressure. We discuss the possibility that this behavior is driven by order parameter fluctuations, with the restoration of a continuous transition being a result of reducing the point-group symmetry of the lattice.

  19. Purification, crystallization and preliminary X-ray analysis of 3-hydroxy-3-methylglutaryl-coenzyme A reductase of Streptococcus pneumoniae

    International Nuclear Information System (INIS)

    Zhang, Liping; Feng, Lingling; Zhou, Li; Gui, Jie; Wan, Jian; Hu, Xiaopeng

    2010-01-01

    3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase of Streptococcus pneumoniae has been cloned, overexpressed and purified to homogeneity using Ni–NTA affinity chromatography. Crystals were obtained using the hanging-drop vapour-diffusion method. Class II 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductases are potential targets for novel antibiotic development. In order to obtain a precise structural model for use in virtual screening and inhibitor design, HMG-CoA reductase of Streptococcus pneumoniae was cloned, overexpressed and purified to homogeneity using Ni–NTA affinity chromatography. Crystals were obtained using the hanging-drop vapour-diffusion method. A complete data set was collected from a single frozen crystal on a home X-ray source. The crystal diffracted to 2.3 Å resolution and belonged to the orthorhombic space group C222 1 , with unit-cell parameters a = 773.4836, b = 90.3055, c = 160.5592 Å, α = β = γ = 90°. Assuming the presence of two molecules in the asymmetric unit, the solvent content was estimated to be 54.1% (V M = 2.68 Å 3 Da −1 )

  20. Electron irradiation effects in YBa2Cu3O/sub 7-δ/ single crystals

    International Nuclear Information System (INIS)

    Kirk, M.A.; Baker, M.C.; Liu, J.Z.; Lam, D.J.; Weber, H.W.

    1988-04-01

    Defect structures in YBa 2 Cu 3 O/sub 7/minus/δ/ produced by electron irradiation at 300/degree/K, were investigated by transmission electron microscopy. Threshold energies for the production of visible defects were determined to b 152 keV and 131 keV (+- 7 keV) in directions near the a- and b-axes, respectively (b > a, both perpendicular to c, the long axis in the orthorhombic structure). During above-threshold irradiations in an electron flux of 3 x 10 18 cm/sup /minus/2/s/sup /minus/1/, extended defects were observed to form and grow to sizes of 10--50 nm over 15 minutes, in material thicknesses varying between 20 and 200 nm. Upon irradiation between the a- and b-thresholds, movement of twin plane boundaries and shrinkage of twinned volume were observed. All these findings suggest oxygen atom displacements in the basal plane with recoil energies near 20 eV. Above-threshold irradiations also show the collapse of c-axis long-range order into a planar faulted defect structure with short range order peaks at 1.2 c and 1.07 c, depending on the irradiation direction. 9 refs., 4 figs

  1. Growth of Ga2O3 single crystal

    OpenAIRE

    龍見, 雅美; 小池, 裕之; 市木, 伸明; Tatsumi, Masami; Koike, Hiroyuki; Ichiki, Nobuaki

    2010-01-01

    Single crystals of β-Ga2O3 for substrates of GaN LED were grown by Floating Zone(FZ) method. The transparent single crystals of 5-6 mm in diameter were reproducibly obtained by applying necking procedure and the preferential growth direction was . Many cracks were induced along the cleavage plane of (100) in slicing process, which is related to thermal stress and the growth direction. However, this preliminary growth experiments suggested that β-Ga2O3 single crystal is promising as a substrat...

  2. Electron paramagnetic resonance and optical properties of Cr3+ doped YAl3(BO3)4

    International Nuclear Information System (INIS)

    Wells, Jon-Paul R; Yamaga, Mitsuo; Han, Thomas P J; Honda, Makoto

    2003-01-01

    We report on the electron paramagnetic resonance (EPR) and optical absorption and fluorescence spectroscopy of YAl 3 (BO 3 ) 4 single crystals doped with 0.2 mol% of trivalent chromium. From EPR we determine that the Cr 3+ ions reside in sites of essentially octahedral symmetry with an orthorhombic distortion. The ground state 4 A 2 splitting is determined to be 2√D 2 + 3E 2 ∼ 1.05 ± 0.04 cm -1 , where D and E are fine-structure parameters, and we can attribute this splitting to the combined effect of a low-symmetry distortion and spin-orbit coupling. The g-values and fine-structure parameters D and E of the ground state 4 A 2 are measured to be g x ∼ g y ∼ g z = 1.978 ± 0.005, vertical bar D vertical bar = 0.52 ± 0.02 cm -1 and vertical bar E vertical bar 0.010 ± 0.005 cm -1 respectively. From 10 K optical absorption we have measured the position and crystal-field splittings of the 2 E, 2 T 1 , 4 T 2 , 2 T 2 and 4 T 1 states with the 4 T 2 and 4 T 1 levels appearing as vibronically broadened bands

  3. Structure of the fully ferroelectric/fully ferroelastic orthohombic room-temperature phase of cobalt bromine boracite, Co[sub 3]B[sub 7]O[sub 13]Br and nickel chlorine boracite, Ni[sub 3]B[sub 7]O[sub 13]Cl

    Energy Technology Data Exchange (ETDEWEB)

    Kubel, F; Mao, S Y; Schmid, H [Dept. de Chemie Minerale, Analytique et Applique, Geneva Univ. (Switzerland)

    1992-07-15

    The X-ray crystal structures of optically controlled single-domain crystals of fully ferroelectric/fully ferroelastic cobalt bromine boracite, Co[sub 3]B[sub 7]O[sub 13]Br (Co-Br) at 298 K [M[sub r] = 540.38, orthorhombic, Pca2[sub 1], a = 8.5614 (2), b = 8.5657 (2), c = 12.1196 (3) A, V = 888.78 (4) A[sup 3], Z = 4, D[sub x] = 4.04 Mg m[sup -3], [lambda](Mo K[alpha]) = 0.7107 A, [mu] = 10.61 mm[sup -1], F(000) = 1020, R = 7.0, wR = 5.4%, 2824 reflections] and of nickel chlorine boracite, Ni[sub 3]B[sub 7]O[sub 13]Cl (Ni-Cl) at 298 K [M[sub r] = 495.25, orthorhombic, Pca2[sub 1], a = 8.5105 (4), b = 8.4984 (4), c = 12.0324 (5) A, V = 870.25 (7) A[sup 3], Z = 4, D[sub x] = 3.78 Mg m[sup -3], [lambda](Mo K[alpha]) = 0.7107 A, [mu] = 6.8 mm[sup -1], F(000) = 960, R = 3.5, wR = 3.1%, 2082 reflections] are reported. The metal surroundings of Co-Br and Ni-Cl were analyzed in detail and show two metal sites (Co2, Co3; Ni2, Ni3) with chemically similar environments and one metal site (Co1; Ni1) with a different environment. Six B atoms have a tetrahedral or slightly distorted tetrahedral coordination, whereas one B atom (B4) has triangular surroundings in both compounds. (orig.).

  4. CH3NH3PbCl3 Single Crystals: Inverse Temperature Crystallization and Visible-Blind UV-Photodetector

    KAUST Repository

    Maculan, Giacomo; Sheikh, Arif D.; Abdelhady, Ahmed L.; Saidaminov, Makhsud I.; Haque, Mohammed; Banavoth, Murali; Alarousu, Erkki; Mohammed, Omar F.; Wu, Tao; Bakr, Osman

    2015-01-01

    a new method of sizeable CH3NH3PbCl3 single crystal growth based on retrograde solubility behavior of hybrid perovskites. We show, for the first time, the energy band structure, charge-carrier recombination and transport properties of single crystal

  5. Direct and real time probe of photoinduced structure transition in colossal magnetoresistive material

    Energy Technology Data Exchange (ETDEWEB)

    Li, Junjie [Physics Department, Florida State University, Tallahassee, Florida 32310 (United States); National High Magnetic Field Laboratory, Tallahassee, Florida 32310 (United States); Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973 (United States); Wang, Xuan [Institute of physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190 (China); Zhou, Haidong [National High Magnetic Field Laboratory, Tallahassee, Florida 32310 (United States); Zhou, Jun; Cao, Jianming, E-mail: jcao@magnet.fsu.edu [Physics Department, Florida State University, Tallahassee, Florida 32310 (United States); National High Magnetic Field Laboratory, Tallahassee, Florida 32310 (United States); Cheng, J. G. [Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712 (United States)

    2016-07-25

    We report a direct and real time measurement of photoinduced structure phase transition in single crystal La{sub 0.84}Sr{sub 0.16}MnO{sub 3} using femtosecond electron diffraction. The melting of orthorhombic lattice ordering under femtosecond optical excitation is found involving two distinct processes with different time scales, an initial fast melting of orthorhombic phase in about 4 ps and a subsequent slower transformation in 90 ps and longer timescales. The fast process is designated as the initial melting of orthorhombic phase induced by the Mn-O bond change that is most likely driven by the quenching of the dynamic Jahn-Teller distortion following the photo-excitation. The slow process is attributed to the growing of newly formed structure domain from the photo-excited sites to the neighboring non-excited orthorhombic sites.

  6. O interactions in 1,3-diphenyl-urea

    Indian Academy of Sciences (India)

    The synthesis, X-ray structure and role of intermolecular interactions have been studied in case of 1,3-diphenyl-urea, owing to its medicinal importance. The compound crystallizes in orthorhombic crystal system (space group, 21) with unit cell parameters, = 9.118(3), = 10.558(2), = 11.780(3) Å and = 4.

  7. Luminescence investigation of Yb3+/Er3+ codoped single LiYF4 microparticle

    International Nuclear Information System (INIS)

    Gao, Wei; Zheng, Hairong; He, Enjie; Lu, Ying; Gao, Fangqi

    2014-01-01

    Tetragonal phase LiYF 4 :Yb 3+ /Er 3+ microparticles are synthesized via facile hydrothermal method. Single LiYF 4 microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. It is found that single LiYF 4 :Yb 3+ /Er 3+ microparticle with sub-structure presents stronger upconversion luminescence emission and smaller intensity ratio of red to green emission than that from LiYF 4 :Yb 3+ /Er 3+ microparticle with no sub-structure. The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion luminescence emission are investigated. The current study suggests that the luminescence observation with single micropaticle can effectively avoid the influence of environment and neighbor particles, which is important for investigating the luminescence properties of micro- or nano-crystals and for extending their application. - Highlights: • Single LiYF 4 microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. • Single LiYF 4 microparticle with different morphology exhibits different fluorescence emission intensity and intensity ratio of red to green emission. • The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion emission are investigated

  8. X-ray analysis of 2-aniline benzo(2,3-)

    Indian Academy of Sciences (India)

    dione has been determined by X-ray crystallographic techniques. This compound crystallizes in the orthorhombic space group 212121 with unit cell parameters: = 5.467(1), = 10.657(3), = 19.602(6) Å; = 1142.01(5) Å3, = 4.

  9. Lateral electric-field control of giant magnetoresistance in Co/Cu/Fe/BaTiO{sub 3} multiferroic heterostructure

    Energy Technology Data Exchange (ETDEWEB)

    Savitha Pillai, S.; Kojima, H.; Itoh, M.; Taniyama, T., E-mail: taniyama.t.aa@m.titech.ac.jp [Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Yokohama 226-8503 (Japan)

    2015-08-17

    We report lateral electric-field-driven sizable changes in the magnetoresistance of Co/Cu/Fe tri-layered wires on BaTiO{sub 3} single crystal. While the observed change is marginal in the tetragonal phase of BaTiO{sub 3}, it reaches over 40% in the orthorhombic and rhombohedral phases with an electric field of 66 kV/cm. We attribute it to possible electric-field-induced variations of the spin-dependent electronic structures, i.e., spin polarization, of the Fe via interfacial strain transfer from BaTiO{sub 3}. The contrasting results for the different phases of BaTiO{sub 3} are discussed, associated with the distinct aspects of the ferroelectric polarization switching processes in each phase.

  10. Gadolinium substitution for yttrium and chemical preparation effects in YBa{sub 2}Cu{sub 3}O{sub 7}: an EPR study; Effets de la substitution de l`yttrium par le gadolinium et de la preparation chimique dans YBa{sub 2}Cu{sub 3}O{sub 7}: etude par RPE

    Energy Technology Data Exchange (ETDEWEB)

    Bejjit, L.; Haddad, M. [Faculte des Sciences, Meknes (Morocco); Bejjit, L. [Faculte des Sciences, Errachidia (Morocco); Deville, A.; Gaillard, B.; Noel, H. [Universite de Provence, 13 - Marseille (France); Monnereau, O. [Universite de Rennes, 35 - Rennes (France)

    1998-01-01

    Compounds with yttrium totally or partially substituted by gadolinium in High-T{sub c} superconductor YBa{sub 2}Cu{sub 3}O{sub 7} were prepared. The superconductivity is not affected by this substitution. An orthorhombic structure has been observed in GdBa{sub 2}Cu{sub 3}O{sub 7} sintered and single crystals. The EPR measurements show linewidth dependence on chemical preparation in GdBa{sub 2}Cu{sub 3}O{sub 7}. In Gd-low concentration compounds (x{<=}0.02), a narrow parasite signal, due to the Y{sub 2}BaCuO{sub 5} green phase, appears superimposed to the principal Gd{sup 3+} ions Electron Spin Resonance (EPR) line. (authors) 12 refs.

  11. Structure property relationship of a new nonlinear optical organic crystal: 1-(3,4-Dimethoxyphenyl-3-(3-fluorophenylprop-2-en-1-one for optical power limiting applications

    Directory of Open Access Journals (Sweden)

    S. Raghavendra

    Full Text Available A new organic potential nonlinear optical (NLO material 1-(3,4-dimethoxyphenyl-3-(3-fluorophenylprop-2-en-1-one (DMP3FP is crystallized in acetone. The single crystal X-ray diffraction data shows that material crystallizes into centro-symmetric orthorhombic space group Pbca with a = 15.6552(6 Å, b = 8.5571(3 Å, c = 20.7697(7 Å. The functional groups in DMP3FP molecule are identified by Fourier Transfer Infrared (FTIR spectra. The thermal stability and melting point are determined using thermo gravimetric analysis/differential thermal analysis (TGA/DTA. Using UV Visible spectral studies direct band gap energy of the crystal is determined to be 3.19 eV. The nonlinear absorption coefficient and optical power limiting of the crystal was studied using Z-scan technique. The crystal exhibits a self-focusing effect at a wavelength of 532 nm showing optical limiting and reverse saturable absorption by having excited state absorption coefficient greater than ground state absorption coefficient. Keywords: Nonlinear, Optical power limiting, Z-scan, Self-focusing

  12. Microstructure and creep behavior of an orthorhombic Ti-25Al-17Nb-1Mo alloy

    International Nuclear Information System (INIS)

    Zhang, J.W.; Zou, D.X.; Li, S.Q.; Lee, C.S.; Lai, J.K.L.

    1998-01-01

    Microstructural evolution during three heat-treatment schedules and the terminal microstructures in an orthorhombic alloy of Ti-25Al-17Nb-1Mo were observed and analyzed with optical microscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM), and X-ray diffraction (XRD). The creep behavior of the alloy with three different microstructures (a coarse-lath, fine-lath, and fine equiaxed microstructure) was studied over a temperature range of 600 C to 750 C and over a stress range of 150 to 400 MPa in air. The steady-state creep rates, apparent stress exponents, and apparent creep activation energies of the various samples have been determined. The results show that creep behaviors in the alloy are strongly influenced by microstructure. The effect on creep by some of the microstructural features, such as the multivariants within the coarse laths and the interfaces of the laths and the equiaxed grains, is also discussed

  13. Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal

    International Nuclear Information System (INIS)

    Sudharsana, N.; Krishnakumar, V.; Nagalakshmi, R.

    2015-01-01

    Graphical abstract: ORTEP diagram of HQDBT. - Highlights: • Single crystal XRD and NMR studies confirm the formation of the title compound. • SHG efficiency was found to be 0.6 times that of KDP. • First-order hyperpolarizability (β) was calculated using HF and B3LYP methods. - Abstract: A novel 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate crystal has been grown by slow evaporation technique. The single crystal X-ray diffraction analysis has been done for the title compound and is found to crystallize in orthorhombic space group P2 1 2 1 2 1 . The optical absorption cut-off wavelength is found to be 440 nm. The vibrational analysis has been carried out to assess the functional groups present in the title compound. The molecular structure of the title compound has been confirmed by nuclear magnetic resonance spectroscopy. Thermogravimetric, differential scanning calorimetric and differential thermal analyses reveal the melting point and thermal stability of the title compound. The second harmonic generation efficiency is confirmed by Kurtz–Perry powder technique. Further quantum chemical calculations are performed using Gaussian 03 software

  14. Influence of Sm{sup 3+} substitution on the mutiferroic effect in NdCrTiO{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Qian, X.L., E-mail: xiaolongqian@shu.edu.cn [Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Department of Physics, Shanghai University, Shanghai 200444 (China); Fang, Y.F.; Kang, J.; Cao, S.X. [Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Department of Physics, Shanghai University, Shanghai 200444 (China); Zhang, J.C., E-mail: jczhang@shu.edu.cn [Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Department of Physics, Shanghai University, Shanghai 200444 (China)

    2016-08-15

    The effects of Sm{sup 3+} substitution on the magnetic and electric properties of NdCrTiO{sub 5} are investigated by magnetization and polarization measurements. X-ray diffraction patterns confirm that our samples are single phase with an orthorhombic crystal structure in the space group of Pbam. The DC magnetization study at an external field of 0.1 T reveals the variation of the anti-ferromagnetic transition temperature. The disappearance of the ferroelectricity–paraelectricity phase transition in Nd{sub 0.5}Sm{sub 0.5}CrTiO{sub 5} indicates the suppression on the linear magnetoelectric coupling by Sm{sup 3+}. The disparate 3d−4f interactions between Sm and Cr potentially affect the mutiferroic effect in this system.

  15. Elastic orthorhombic anisotropic parameter inversion: An analysis of parameterization

    KAUST Repository

    Oh, Juwon

    2016-09-15

    The resolution of a multiparameter full-waveform inversion (FWI) is highly influenced by the parameterization used in the inversion algorithm, as well as the data quality and the sensitivity of the data to the elastic parameters because the scattering patterns of the partial derivative wavefields (PDWs) vary with parameterization. For this reason, it is important to identify an optimal parameterization for elastic orthorhombic FWI by analyzing the radiation patterns of the PDWs for many reasonable model parameterizations. We have promoted a parameterization that allows for the separation of the anisotropic properties in the radiation patterns. The central parameter of this parameterization is the horizontal P-wave velocity, with an isotropic scattering potential, influencing the data at all scales and directions. This parameterization decouples the influence of the scattering potential given by the P-wave velocity perturbation fromthe polar changes described by two dimensionless parameter perturbations and from the azimuthal variation given by three additional dimensionless parameters perturbations. In addition, the scattering potentials of the P-wave velocity perturbation are also decoupled from the elastic influences given by one S-wave velocity and two additional dimensionless parameter perturbations. The vertical S-wave velocity is chosen with the best resolution obtained from S-wave reflections and converted waves, little influence on P-waves in conventional surface seismic acquisition. The influence of the density on observed data can be absorbed by one anisotropic parameter that has a similar radiation pattern. The additional seven dimensionless parameters describe the polar and azimuth variations in the P- and S-waves that we may acquire, with some of the parameters having distinct influences on the recorded data on the earth\\'s surface. These characteristics of the new parameterization offer the potential for a multistage inversion from high symmetry

  16. Elastic orthorhombic anisotropic parameter inversion: An analysis of parameterization

    KAUST Repository

    Oh, Juwon; Alkhalifah, Tariq Ali

    2016-01-01

    The resolution of a multiparameter full-waveform inversion (FWI) is highly influenced by the parameterization used in the inversion algorithm, as well as the data quality and the sensitivity of the data to the elastic parameters because the scattering patterns of the partial derivative wavefields (PDWs) vary with parameterization. For this reason, it is important to identify an optimal parameterization for elastic orthorhombic FWI by analyzing the radiation patterns of the PDWs for many reasonable model parameterizations. We have promoted a parameterization that allows for the separation of the anisotropic properties in the radiation patterns. The central parameter of this parameterization is the horizontal P-wave velocity, with an isotropic scattering potential, influencing the data at all scales and directions. This parameterization decouples the influence of the scattering potential given by the P-wave velocity perturbation fromthe polar changes described by two dimensionless parameter perturbations and from the azimuthal variation given by three additional dimensionless parameters perturbations. In addition, the scattering potentials of the P-wave velocity perturbation are also decoupled from the elastic influences given by one S-wave velocity and two additional dimensionless parameter perturbations. The vertical S-wave velocity is chosen with the best resolution obtained from S-wave reflections and converted waves, little influence on P-waves in conventional surface seismic acquisition. The influence of the density on observed data can be absorbed by one anisotropic parameter that has a similar radiation pattern. The additional seven dimensionless parameters describe the polar and azimuth variations in the P- and S-waves that we may acquire, with some of the parameters having distinct influences on the recorded data on the earth's surface. These characteristics of the new parameterization offer the potential for a multistage inversion from high symmetry

  17. Crystal growth and magnetic property of YFeO3 crystal

    Indian Academy of Sciences (India)

    2Department of Physics, Shanghai University, Shanghai 200444, China. 3School ... YFeO3 and other rare earth substituted crystals with distorted orthorhombic pervoskite-like struc- .... gen, with rotation rates of 30 rpm for the growing crystal or.

  18. Structural and optical properties of WTe2 single crystals synthesized by DVT technique

    Science.gov (United States)

    Dixit, Vijay; Vyas, Chirag; Pathak, V. M.; Soalanki, G. K.; Patel, K. D.

    2018-05-01

    Layered transition metal di-chalcogenide (LTMDCs) crystals have attracted much attention due to their potential in optoelectronic device applications recently due to realization of their monolayer based structures. In the present investigation we report growth of WTe2 single crystals by direct vapor transport (DVT) technique. These crystals are then characterized by energy dispersive analysis of x-rays (EDAX) to study stoichiometric composition after growth. The structural properties are studied by x-ray diffraction (XRD) and selected area electron diffraction (SAED) is used to confirm orthorhombic structure of grown WTe2 crystal. Surface morphological properties of the crystals are also studied by scanning electron microscope (SEM). The optical properties of the grown crystals are studied by UV-Visible spectroscopy which gives direct band gap of 1.44 eV for grown WTe2 single crystals.

  19. Synthesis and structural and electrical characterization of new materials Bi{sub 3}R{sub 2}FeTi{sub 3}O{sub 15}

    Energy Technology Data Exchange (ETDEWEB)

    Gil Novoa, O.D.; Landinez Tellez, D.A. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, AA 5997, Bogota DC (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, AA 5997, Bogota DC (Colombia)

    2012-08-15

    In this work we report the synthesis of polycrystalline samples of Bi{sub 5}FeTi{sub 3}O{sub 15} and Bi{sub 3}R{sub 2}FeTi{sub 3}O{sub 15} new compounds with R=Nd, Sm, Gd, Dy, Ho and Yb. The materials were synthesized by the standard solid state reaction recipe from high purity (99.99%) powders. The structural characteristics of materials were analyzed by X-ray diffraction experiments. Rietveld refinement by the GSAS code was performed, taking the input data from the ICSD 74037 database. Results reveal that materials crystallized in orthorhombic single-phase structures and space group Fmm2. Measurements of polarization as a function of applied electric field were carried out using a Radiant Technology polarimeter. We determine the occurrence of hysteretic behaviors, which are characteristic of ferroelectric materials. The main values of remnant and coercive applied fields were observed for substitutions with Yb and Nd, which have the main atomic radii.

  20. Transport properties of Nd0.67Sr0.33Mn0.85Co0.15O3 manganite

    Science.gov (United States)

    Bhargav, Abhinav; Tank, Tejas M.; Sanyal, Sankar P.

    2018-05-01

    We have studied the structural and electrical transport properties of Nd0.67Sr0.33Mn0.85Co0.15O3 manganite prepared through conventional solid state reaction technique. The investigation of X-ray diffraction data and rietvield refinement show that the synthesized sample is single phase in nature and crystallizes in orthorhombic perovskite structure with Pbnm space group. The resistivity versus temperature measurement for sample Nd0.67Sr0.33Mn0.85Co0.15O3 was performed in the range 0-300K and at 0T field. The electrical transport mechanism of the sample is analyzed by different theoretical models, for temperatures below and above TP.

  1. Structural and light up-conversion luminescence properties of Er3+-Yb3+-W6+ substituted Bi4Ti3O12

    Science.gov (United States)

    Bokolia, Renuka; Rai, Vineet K.; Chauhan, Lalita; Sreenivas, K.

    2016-05-01

    The structural and light up-conversion (UC) luminescence properties of W6+ substituted Bi3.79Er0.03Yb0.18Ti3-xWxO12 (0 ≤ x ≤ 0.10) ceramics prepared by solid state reaction method have been investigated. X-ray diffraction (XRD) confirms the formation of single phase material with orthorhombic structure. A decrease in the lattice parameters and unit cell volume is observed with increasing W content. Strong UC luminescence at 527, 548 and 662 nm is seen under an excitation of 980 nm for an optimum W content (x = 0.06) and is attributed to the transitions 2H11/2 →4I15/2, 4S3/2 →4I15/2 and 4F9/2 →4I15/2 respectively. The improved UC luminescence is ascribed to the reduced defects such as oxygen vacancies and change in the crystal field around Er3+ ions due to B-site (Ti4+) substitution with W6+ ions. Enhanced UC emission is observed for an optimum content of w6+ in the prepared composition Bi3.79Er0.03Yb0.18Ti3-xWxO12 for x = 0.06.

  2. Strain dependent microstructural modifications of BiCrO{sub 3} epitaxial thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kannan, Vijayanandhini, E-mail: kvnandhini@gmail.com [Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle (Saale) (Germany); CNRS, University of Bordeaux, ICMCB, UPR 9048, F-33600 Pessac (France); Arredondo, Miryam; Johann, Florian; Hesse, Dietrich [Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle (Saale) (Germany); Labrugere, Christine [CNRS, University of Bordeaux, ICMCB, UPR 9048, F-33600 Pessac (France); CeCaMA, University of Bordeaux, ICMCB, F-33600 Pessac (France); Maglione, Mario [CNRS, University of Bordeaux, ICMCB, UPR 9048, F-33600 Pessac (France); Vrejoiu, Ionela [Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle (Saale) (Germany)

    2013-10-31

    Strain-dependent microstructural modifications were observed in epitaxial BiCrO{sub 3} (BCO) thin films fabricated on single crystalline substrates, utilizing pulsed laser deposition. The following conditions were employed to modify the epitaxial-strain: (i) in-plane tensile strain, BCO{sub STO} [BCO grown on buffered SrTiO{sub 3} (001)] and in-plane compressive strain, BCO{sub NGO} [BCO grown on buffered NdGaO{sub 3} (110)] and (ii) varying BCO film thickness. A combination of techniques like X-ray diffraction, X-ray photoelectron spectroscopy (XPS) and high resolution transmission electron microscopy (TEM) was used to analyse the epitaxial growth quality and the microstructure of BCO. Our studies revealed that in the case of BCO{sub STO}, a coherent interface with homogeneous orthorhombic phase is obtained only for BCO film with thicknesses, d < 50 nm. All the BCO{sub STO} films with d ≥ 50 nm were found to be strain-relaxed with an orthorhombic phase showing 1/2 <100> and 1/4 <101> satellite reflections, the latter oriented at 45° from orthorhombic diffraction spots. High angle annular dark field scanning TEM of these films strongly suggested that the satellite reflections, 1/2 <100> and 1/4 <101>, originate from the atomic stacking sequence changes (or “modulated structure”) as reported for polytypes, without altering the chemical composition. The unaltered stoichiometry was confirmed by estimating both valency of Bi and Cr cations by surface and in-depth XPS analysis as well as the stoichiometric ratio (1 Bi:1 Cr) using scanning TEM–energy dispersive X-ray analysis. In contrast, compressively strained BCO{sub NGO} films exhibited monoclinic symmetry without any structural modulations or interfacial defects, up to d ∼ 200 nm. Our results indicate that both the substrate-induced in-plane epitaxial strain and the BCO film thickness are the crucial parameters to stabilise a homogeneous BCO phase in an epitaxially grown film. - Highlights: • Phase pure

  3. Temperature compensation effects of TiO2 on Ca[(Li1/3Nb2/3)0.8Sn0.2]O3-δ microwave dielectric ceramic

    Science.gov (United States)

    Hu, Mingzhe; Wei, Huanghe; Xiao, Lihua; Zhang, Kesheng; Hao, Yongde

    2017-10-01

    The crystal structure and dielectric properties of TiO2-modified Ca[(Li1/3Nb2/3)0.8Sn0.2]O3-δ microwave ceramics are investigated in the present paper. The crystal structure is probed by XRD patterns and their Rietveld refinement, results show that a single perovskite phase is formed in TiO2-modified Ca[(Li1/3Nb2/3)0.8Sn0.2]O3-δ ceramics with the crystal structure belonging to the orthorhombic Pbnm 62 space group. Raman spectra results indicate that the B-site order-disorder structure transition is a key point to the dielectric loss of TiO2-modified Ca[(Li1/3Nb2/3)0.8Sn0.2]O3-δ ceramics at microwave frequencies. After properly modified by TiO2, the large negative temperature coefficient of Ca[(Li1/3Nb2/3)0.8Sn0.2]O3-δ ceramic can be compensated and the optimal microwave dielectric properties can reach 𝜀r = 25.66, Qf = 18,894 GHz and TCF = -6.3 ppm/∘C when sintered at 1170∘C for 2.5 h, which manifests itself for potential use in microwave dielectric devices for modern wireless communication.

  4. Structural and dielectric properties of La- and Ti-modified K0.5Na0.5NbO3 ceramics

    International Nuclear Information System (INIS)

    Fuentes, J.; Perez, A.; Portelles, J.; Durruthy-Rodriguez, M.D.; Ostos, C.; Raymond, O.; Heiras, J.; Cruz, M.P.; Siqueiros, J.M.

    2012-01-01

    Studies of structural and dielectric properties of lead-free perovskite K 0.5 Na 0.5 NbO 3 (KNN) ceramics obtained by the substitution of 5 at% of La and Ti for ions in the A-site and B-site, respectively, and sintered at different temperatures between 1100 C and 1190 C, are presented. X-ray diffraction patterns show the successful formation of an orthorhombic perovskite phase similar to that of pure KNN. The effect of doping and sintering temperature on the dielectric properties of the resulting ceramics is discussed. Simultaneous substitution of La and Ti into the KNN (KNNLaTi) causes a shift in the ferroelectric-paraelectric phase transition temperature from that of pure KNN (420 C) to considerably lower ones (81 to 110 C) for the modified compounds. A particularly important result is the appearance of a single peak in the permittivity vs. temperature curve associated with the ferroelectric-paraelectric phase transition, where the KNNLaTi compound changes from orthorhombic to cubic structure, instead of the two reported for pure KNN. This transition exhibits the characteristics of a normal diffuse phase transition with an incipient relaxer behavior. (orig.)

  5. CH3NH3PbCl3 Single Crystals: Inverse Temperature Crystallization and Visible-Blind UV-Photodetector

    KAUST Repository

    Maculan, Giacomo

    2015-09-02

    Single crystals of hybrid perovskites have shown remarkably improved physical properties compared to their polycrystalline film counterparts, underscoring their importance in the further development of advanced semiconductor devices. Here we present a new method of sizeable CH3NH3PbCl3 single crystal growth based on retrograde solubility behavior of hybrid perovskites. We show, for the first time, the energy band structure, charge-carrier recombination and transport properties of single crystal CH3NH3PbCl3. The chloride-based perovskite crystals exhibit trap-state density, charge carriers concentration, mobility and diffusion length comparable with the best quality crystals of methylammonium lead iodide or bromide perovskites reported so far. The high quality of the crystal along with its suitable optical bandgap enabled us to design and build an efficient visible-blind UV-photodetector, demonstrating the potential of this material to be employed in optoelectronic applications.

  6. Piezoelectricity in K1−xNaxNbO3: First-principles calculation

    International Nuclear Information System (INIS)

    Li Qiang; Zhang Rui; Lv Tian-Quan; Zheng Li-Mei

    2015-01-01

    The piezoelectric properties of K 1−x Na x NbO 3 are studied by using first-principles calculations within virtual crystal approximation. To understand the critical factors for the high piezoelectric response in K 1−x Na x NbO 3 , the total energy, piezoelectric coefficient, elastic property, density of state, Born effective charge, and energy barrier on polarization rotation paths are systematically investigated. The morphotropic phase boundary in K 1−x Na x NbO 3 is predicted to occur at x = 0.521, which is in good agreement with the available experimental data. At the morphotropic phase boundary, the longitudinal piezoelectric coefficient d 33 of orthorhombic K 0.5 Na 0.5 NbO 3 reaches a maximum value. The rotated maximum of is found to be along the 50° direction away from the spontaneous polarization (close to the [001] direction). The moderate bulk and shear modulus are conducive to improving the piezoelectric response. By analyzing the energy barrier on polarization rotation paths, it is found that the polarization rotation of orthorhombic K 0.5 Na 0.5 NbO 3 becomes easier compared with orthorhombic KNbO 3 , which proves that the high piezoelectric response is attributed to the flattening of the free energy at compositions close to the morphotropic phase boundary. (paper)

  7. Magnetostriction of Hexagonal HoMnO3 and YMnO3 Single Crystals

    Science.gov (United States)

    Pavlovskii, N. S.; Dubrovskii, A. A.; Nikitin, S. E.; Semenov, S. V.; Terent'ev, K. Yu.; Shaikhutdinov, K. A.

    2018-03-01

    We report on the magnetostriction of hexagonal HoMnO3 and YMnO3 single crystals in a wide range of applied magnetic fields (up to H = 14 T) at all possible combinations of the mutual orientations of magnetic field H and magnetostriction Δ L/L. The measured Δ L/L( H, T) data agree well with the magnetic phase diagram of the HoMnO3 single crystal reported previously by other authors. It is shown that the nonmonotonic behavior of magnetostriction of the HoMnO3 crystal is caused by the Ho3+ ion; the magnetic moment of the Mn3+ ion parallel to the hexagonal crystal axis. The anomalies established from the magnetostriction measurements of HoMnO3 are consistent with the phase diagram of these compounds. For the isostructural YMnO3 single crystal with a nonmagnetic rare-earth ion, the Δ L/L( H, T) dependences are described well by a conventional quadratic law in a wide temperature range (4-100 K). In addition, the magnetostriction effect is qualitatively estimated with regard to the effect of the crystal electric field on the holmium ion.

  8. Thermal conductivity in Pr{sub 1-x}Ca{sub x}MnO{sub 3} and SrTiO{sub 3} thin film systems

    Energy Technology Data Exchange (ETDEWEB)

    Wiedigen, Stefanie; Kramer, Thilo; Mangipudi, Kodanda R.; Hoffmann, Joerg; Volkert, Cynthia A.; Jooss, Christian [Institute for Materials Physics, University of Goettingen (Germany); Feuchter, Manuel; Kamlah, Marc [Institute for Applied Materials, Karlsruhe Institute of Technology (Germany)

    2012-07-01

    Epitaxial multilayers and superlattices are one recent approach for the design of efficient thermoelectrics. To study the effect of phonon blocking and scattering on thermal conductivity of oxide multilayers, a combination of two perovskites with promising thermoelectric properties is selected: the orthorhombic Pr{sub 1-x}Ca{sub x}MnO{sub 3} and the cubic SrTiO{sub 3}. In order to investigate the effect of microstructure, interfaces and acoustic impedance mismatch on thermal conductivity {kappa} high preparation quality is needed. Our thin films were prepared by ion-beam and magnetron sputtering. Structural analysis is done by XRD and TEM and is presented in combination with thermal conductivity measurements using the 3{omega} method. Single layers of Pr{sub 1-x}Ca{sub x}MnO{sub 3} show low {kappa} values and no significant increase of thermal conductivity with increasing doping. In homoepitaxial single layers of SrTiO{sub 3} preparation conditions have a high impact on {kappa}, most probably due to different concentrations of point defects. Pr{sub 1-x}Ca{sub x}MnO{sub 3}/SrTiO{sub 3} multilayers show a {kappa} decreases systematically with increasing number of double layers. The results are discussed in the light of the theoretically calculated phonon dispersion and the experimentally observed microstructure.

  9. A Negative Thermal Expansion Material of ZrMgMo3O12

    International Nuclear Information System (INIS)

    Song Wen-Bo; Liang Er-Jun; Liu Xian-Sheng; Li Zhi-Yuan; Yuan Bao-He; Wang Jun-Qiao

    2013-01-01

    A material with the formula ZrMgMo 3 O 12 having negative thermal expansion is presented and characterized. It is shown that ZrMgMo 3 O 12 crystallizes in an orthorhombic symmetry with space group Pnma(62) or Pna2 1 (33) and exhibits negative thermal expansion in a large temperature range (α l = −3.8 × 10 −6 K −1 from 300K to 1000K by x-ray diffraction and α l = −3.73 × 10 −6 K −1 from 295K to 775K by dilatometer). ZrMgMo 3 O 12 remains the orthorhombic structure without phase transition or decomposition at least from 123K to 1200K and is not hygroscopic. These properties make it an excellent material with negative thermal expansion for a variety of applications

  10. Growth, optical, ICP and thermal studies of nonlinear optical single crystal: Sodium acid phthalate (NaAP)

    Science.gov (United States)

    Mahadevan, M.; Arivanandhan, M.; Elangovan, K.; Anandan, P.; Ramachandran, K.

    2017-07-01

    Good quality single crystals of sodium acid phthalate (NaAP) were grown by slow evaporation technique. Single crystal X-ray diffraction study of the grown crystal reveals that the crystal belongs to orthorhombic system with space group B2ab. Fourier transform infrared spectrum confirms the presence of the functional groups of the grown material. Inductively coupled plasma emission spectroscopy analysis is used to confirm the presence of Na element in the sample. Thermal analysis of the NaAP crystal shows that the crystal is stable up to 140°C. Optical transmittance of the grown crystal was recorded in the wavelength range from 200 and 800 nm using UV-Vis-NIR spectrophotometer. The second harmonic generation of NaAP was analysed using Kurtz powder technique.

  11. Investigation of inorganic nonlinear optical potassium penta borate tetra hydrate (PPBTH) single crystals grown by slow evaporation method

    Science.gov (United States)

    Arivuselvi, R.; Babu, P. Ramesh

    2018-03-01

    Borates family crystals were plays vital role in the field of non linear optics (NLO) due to needs of wide range of applications. In this report, NLO crystals (potassium penta borate tetra hydrate (KB5H8O12) are grown by slow evaporation method at room temperature (28° C) and studied their physical properties. The harvested single crystals are transparent with the dimension of 12 × 10 × 6 mm3 and colourless. X-ray diffraction of single crystals reveals that the grown crystal belongs to orthorhombic system with non-centrosymmetric space group Pba2. All the absorbed functional groups are present in the order of inorganic compounds expect 1688 cm-1 because of water (Osbnd H sbnd O blending) molecule present in the pristine. Crystals show transparent in the entire visible region with 5.9 eV optical band gap and also it shows excellence in both second and third order nonlinear optical properties. Crystals can withstand upto 154 °C without any phase changes which is observed using thermal (TGA/DTA) analysis.

  12. Lattice effects in YVO3 single crystal

    NARCIS (Netherlands)

    Marquina, C; Sikora, M; Ibarra, MR; Nugroho, AA; Palstra, TTM

    In this paper we report on the lattice effects in the Mott insulator yttrium orthovanadate (YVO3). Linear thermal expansion and magnetostriction experiments have been performed on a single crystal, in the temperature range from 5 K to room temperature. The YVO3 orders antiferromagnetically at T-N =

  13. Structural study of intermediate phase in layered perovskite SrBi sub 2 Ta sub 2 O sub 9 single crystal

    CERN Document Server

    Onodera, A; Yamashita, H

    2003-01-01

    The crystal structure of an intermediate phase of Bi-layered ferroelectric SrBi sub 2 Ta sub 2 O sub 9 single crystals was studied by means of X-ray diffraction. An analysis of the extinction rules and X-ray intensities demonstrated that the crystal structure is orthorhombic with space group A2 sub 1 am in the ferroelectric phase and Amam in the intermediate phase; this conclusion is in good agreement with the findings of previous powder neutron diffraction studies.

  14. Construction of two novel indium phosphites with (3,6)- and (3,5)-connected frameworks: Synthesis, structure and characterization

    International Nuclear Information System (INIS)

    Li Huiduan; Zhang Lirong; Huo Qisheng; Liu Yunling

    2013-01-01

    Two novel anionic indium phosphites, formulated as [H 3 O][In(HPO 3 ) 2 ] (1) and [C 4 H 12 N 2 ][In 2 (HPO 3 ) 3 (C 2 O 4 )] (2), were prepared under hydrothermal conditions by using piperazine (PIP) as a structure-directing agent (SDA). Single-crystal X-ray diffraction analysis reveals that compounds 1 and 2 crystallize in the hexagonal space group P6 3 mc (No. 186) and orthorhombic space group Cmcm (No. 63), respectively. Compound 1, constructed from InO 6 octahedra and HPO 3 pseudo-pyramids, exhibits a rare (3,6)-connected layer structure with kgd (Kagome dual) topology. Compound 2, on the other hand, features a 3D phosphite-oxalate hybrid structure with intersecting 8- and 12-MRs channels. From a topological perspective 2 can be regarded as a (3, 5)-connected binodal net with the Schläfli symbol (4 2 .6)(4 2 .6 5 .8 3 ). Highlights: ► Two novel indium phosphite and indium phosphite-oxalate hybrid compounds are synthesized. ► (3, 6)-connected layer structure with kgd topology. ► (3,5)-connected binodal net with the Schläfli symbol (4 2 .6)(4 2 .6 5 .8 3 ).

  15. Comparative study of pressure-induced polymerization in C60 nanorods and single crystals

    International Nuclear Information System (INIS)

    Hou Yuanyuan; Liu Bingbing; Wang Lin; Yu Shidan; Yao Mingguang; Chen Ao; Liu Dedi; Zou Yonggang; Li Zepeng; Zou Bo; Cui Tian; Zou Guangtian; Iwasiewicz-Wabnig, Agnieszka; Sundqvist, Bertil

    2007-01-01

    In this paper, we report a comparative study of pressure-induced polymerization in C 60 nanorods and bulk single crystals, treated simultaneously under various pressures and temperatures in the same experiment. For both materials, orthorhombic, tetragonal and rhombohedral phases have been produced under high pressure and high temperature. The structures have been identified and compared between the two sample types by Raman and photoluminescence spectroscopy. There are differences between the Raman and photoluminescence spectra from the two types of materials for all polymeric phases, but especially for the tetragonal phase. From the comparison between nanorods and bulk samples, we tentatively assign photoluminescence peaks for various polymeric phases

  16. Structure of orthorhombic SrZrO/sub 3/ by neutron powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Ahtee, A; Ahtee, M [Helsinki Univ. (Finland). Dept. of Physics; Glazer, A M [Cambridge Univ. (UK). Cavendish Lab.; Hewat, A W [Institut Max von Laue - Paul Langevin, 38 - Grenoble (France)

    1976-12-15

    The room-temperature structure of SrZrO/sub 3/ has been established by neutron powder-profile refinement. The space group is Pbnm and SrZrO/sub 3/ is isostructural with other perovskites, such as CaTiO/sub 3/.

  17. Magnetic behaviour of hydrogenated La_0_._5Ca_0_._5MnO_3

    International Nuclear Information System (INIS)

    Lal, Ganesh; Punia, Khushboo; Kumar, Sudhish; Jyoti; Dolia, S.N.

    2016-01-01

    The half doped manganite La_0_._5Ca_0_._5MnO_3 have attracted considerable attention owing to its complex electrical and magnetic properties. This work is focused on the effects of hydrogenation on the magnetic behaviour of La_0_._5Ca_0_._5MnO_3. For hydrogenation the La_0_._5Ca_0_._5MnO_3 sample was annealed in a hydrogen atmosphere at 600°C for 6 hours in a reduction furnace and for reducing hydrogen the sample was heated in air at 600°C for 6 hours in a chamber furnace. Room temperature X-ray diffraction studies confirmed that the hydrogenation and annealing of the sample in air does not affect the single phase orthorhombic structure of La_0_._5Ca_0_._5MnO_3. These observations indicate that magnetic behaviour of La_0_._5Ca_0_._5MnO_3. can be tailored by hydrogenation

  18. Crystal structures of the solid solutions Na3Zn0.912Cd0.088B5O10 and Na3Zn0.845Mg0.155B5O10

    Directory of Open Access Journals (Sweden)

    Xue-An Chen

    2017-11-01

    Full Text Available Two new pentaborates, trisodium zinc cadmium pentaborate, Na3Zn0.912Cd0.088B5O10, and trisodium zinc magnesium pentaborate, Na3Zn0.845Mg0.155B5O10, have been synthesized by high-temperature solution reactions at 1023 K. Their crystal structures were determined by single-crystal X-ray diffraction. Both solid solutions crystallize in the orthorhombic form of the parent compound Na3ZnB5O10 (space group type Pbca, Z = 8 and contain the double ring [B5O10]5− anion composed of one BO4 tetrahedron and four BO3 triangles as the basic structural motif. The anions are bridged by tetrahedrally coordinated and occupationally disordered M2+ (M = Zn/Cd, Zn/Mg cations via common O atoms to form [MB5O10]n3n− layers. The intralayer intersecting channels and the interlayer voids are occupied by Na+ cations to balance the charge.

  19. A Diagram of the Structure Evolution of Pb(Zn1/3Nb2/3 O3-9%PbTiO3 Relaxor Ferroelectric Crystals with Excellent Piezoelectric Properties

    Directory of Open Access Journals (Sweden)

    Hua Zhou

    2017-05-01

    Full Text Available Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensors, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood in light of structure evolutions. In this paper, we report a diagram of the structure evolutions of Pb(Zn1/3Nb2/30.91Ti0.09O3 (PZN-9PT crystals with excellent piezoelectric properties among orthorhombic, tetragonal, and cubic phases, with a temperature increasing from room temperature to 220 °C. Through fitting the temperature-dependent XRD curves with Gauss and Lorenz functions, we obtained the evolutions of the content ratio of three kinds of phases (orthorhombic, tetragonal and cubic and the lattice parameters of the PZN-9PT system with the changes of temperature. The XRD fitting results together with Raman and dielectric spectra show that the phase transitions of PZN-9PT are a typical continuous evolution process. Additionally, resonance and anti-resonance spectra show the excellent piezoelectric properties of these crystals, which probably originate from the nano twin domains, as demonstrated by TEM images. Of particular attention is that the thickness electromechanical coupling factor kt is up to 72%.

  20. Efficient degradation of tetrabromobisphenol A by heterostructured Ag/Bi5Nb3O15 material under the simulated sunlight irradiation

    International Nuclear Information System (INIS)

    Guo, Yingna; Chen, Ling; Ma, Fengyan; Zhang, Shengqu; Yang, Yuxin; Yuan, Xing; Guo, Yihang

    2011-01-01

    Heterostructured metallic silver-layered bismuth niobate two-component system (Ag/Bi 5 Nb 3 O 15 ) was developed for the first time by a mild hydrothermal method combined with photodeposition. The Ag/Bi 5 Nb 3 O 15 exhibited single-crystalline orthorhombic structure with small particle size (50-200 nm) and octahedral as well as sheet-like shape; additionally, it possessed photoresponse in both UV and visible region. As a novel alternative photocatalysts to TiO 2 , the photocatalytic activity of the Ag/Bi 5 Nb 3 O 15 was evaluated by the degradation of tetrabromobisphenol A, a member from the family of the brominated flame retardant, under solar simulating Xe lamp irradiation, and enhanced photocatalytic activity in compared to Bi 5 Nb 3 O 15 itself and Degussa P25 was obtained.

  1. Crystal structure and phase transitions in perovskite-like C(NH2)3SnCl3

    International Nuclear Information System (INIS)

    Szafranski, Marek; Stahl, Kenny

    2007-01-01

    X-ray single-crystal diffraction, high-temperature powder diffraction and differential thermal analysis at ambient and high pressure have been employed to study the crystal structure and phase transitions of guanidinium trichlorostannate, C(NH 2 ) 3 SnCl 3 . At 295 K the crystal structure is orthorhombic, space group Pbca, Z=8, a=7.7506(2) A, b=12.0958(4) A and c=17.8049(6) A, solved from single-crystal data. It is perovskite-like with distorted corner-linked SnCl 6 octahedra and with ordered guanidinium cations in the distorted cuboctahedral voids. At 400 K the structure shows a first-order order-disorder phase transition. The space group is changed to Pnma with Z=4, a=12.1552(2) A, b=8.8590(2) A and c=8.0175(1) A, solved from powder diffraction data and showing disordering of the guanidinium cations. At 419 K, the structure shows yet another first-order order-disorder transformation with disordering of the SnCl 3 - part. The space group symmetry is maintained as Pnma, with a=12.1786(2) A, b=8.8642(2) A and c=8.0821(2) A. The thermodynamic parameters of these transitions and the p-T phase diagram have been determined and described. - Graphical abstract: The perovskite-like crystals of C(NH 2 ) 3 SnCl 3 undergo two successive first-order phase transitions at 400 and 419 K, both accompanied by an essential order-disorder contribution. The p-T phase diagram exhibits a singular point at 219 MPa and 443 K

  2. Size effect on the dielectric properties of BaTiO3 nanoceramics in a modified Ginsburg-Landau-Devonshire thermodynamic theory

    Science.gov (United States)

    Lin, Shan; Lü, Tianquan; Jin, Changqing; Wang, Xiaohui

    2006-10-01

    Grain size effects on the dielectric properties of BaTiO3 nanoceramics have been studied by using the modified Ginsburg-Landau-Devonshire (GLD) thermodynamic theory. Considering the existence of internal stresses, it is found that with decreasing grain size the transition temperature of cubic-tetragonal phase decreases, while those of tetragonal-orthorhombic and orthorhombic-rhombohedral phases increase. With further reducing grain size, our model predicts that the two ferroelectric structures of orthorhombic and tetragonal phases will become unstable and disappear at a critical size, leaving only one stable ferroelectric phase of rhombohedral structure. Consequently, a theoretical phase diagram of the transition temperature versus grain size is established wherein two triple points and a reentrance behavior are indicated. The results are compared with experimental data.

  3. Bulk crystal growth and nonlinear optical characterization of semiorganic single crystal: Cadmium (II) dibromide L - Proline monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Balakrishnan, T., E-mail: balacrystalgrowth@gmail.com [Crystal Growth Laboratory, PG & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli, 620 023, Tamil Nadu (India); Sathiskumar, S. [Crystal Growth Laboratory, PG & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli, 620 023, Tamil Nadu (India); Ramamurthi, K. [Crystal Growth and Thin Film Laboratory, Department of Physics and Nanotechnology, SRM University, Kattankulathur, 603 203, Kancheepuram, Tamil Nadu (India); Thamotharan, S. [Department of Bioinformatics, School of Chemical and Biotechnology, SASTRA University, Thanjavur, 613 401 (India)

    2017-01-15

    Single crystal of a novel metal organic nonlinear optical (NLO) cadmium (II) dibromide L - proline monohydrate (CBLPM) of size 7 × 7 × 5 mm{sup 3} was grown from slow evaporation technique. Single crystal X – ray diffraction analysis reveals that the crystal belongs to orthorhombic system with lattice parameters a = 10.1891 (8) Å, b = 13.4961 (11) Å, c = 7.4491 (5) Å and space group P2{sub 1}2{sub 1}2{sub 1}. The powder X – ray diffraction pattern of CBLPM was recorded and the X – ray diffraction peaks were indexed. The various functional groups of CBLPM were identified by the FT – IR and FT – Raman spectral analyses. The optical transmittance window and lower cut off wavelength of CBLPM were identified from UV – Vis – NIR studies. The mechanical strength of the grown crystal was estimated using Vickers microhardness test. Dielectric constant and dielectric loss measurements were carried out at different temperatures in the frequency range of 50 Hz - 2 MHz. The photoluminescence spectrum was recorded in the wavelength range 200–400 nm and the estimated optical band gap was ∼4.1 eV. Etching studies were carried out for different etching time. Thermal stability of CBLPM was determined using thermogravimetric analysis. Laser induced damage threshold study was carried out for the grown crystal using Nd:YAG laser. Size dependent second harmonic generation efficiency of the grown crystal was determined by Kurtz and Perry powder technique with different particle size using Nd:YAG laser with wavelength 1064 nm. Second harmonic generation efficiency of the powdered CBLPM crystal was ∼2.3 times that of potassium dihydrogen orthophosphate. - Highlights: • CBLPM crystal belongs to orthorhombic crystal system with space group P2{sub 1}2{sub 1}2{sub 1.} • Transmittance of CBLPM is ∼80% in the 650–1100 nm range. • Powder SHG efficiency of CBLPM increases with increase in particle size. • SHG efficiency of 0.57 μm size powdered CBLPM is ∼2

  4. Orthorhombic phase formation in electrochemically grown vanadium oxide (V{sub 2}O{sub 5}) nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Langie da Silva, Douglas, E-mail: douglas.langie@ufpel.edu.br [Departamento de Física, Universidade Federal de Pelotas, Caixa Postal 354, Pelotas 96010-900 (Brazil); Pasa, André Avelino [Laboratório de Filmes Finos e Superfícies, Departamento de Física, Universidade Federal de Santa Catarina, Caixa Postal 476, Florianópolis 88.040-900 (Brazil)

    2013-06-15

    The inner structure of V{sub 2}O{sub 5} nanofibers synthesized by electrochemical deposition has been investigated by transmission electron microscopy (TEM) and selected area electron diffraction (SAED). The experimental results demonstrate that the fibers are formed by 2D orthorhombic layers of V{sub 2}O{sub 5}. The layers are formed along the plane ab stacked in the crystallographic direction c. Additionally the diffraction results indicate that the fibers grow preferentially along the (100) crystallographic plane with surface dominated by the plane (001). The formation of fibers is discussed in terms of the preferential growth along specific orientations in order to minimize the surface energy of the nanostructures. - Highlights: • Electrochemical deposition leads to the formation of 2D crystalline V{sub 2}O{sub 5} nanofibers. • Electron diffraction was used to determine the inner structure of fibers. • The fibers grown preferentially along the low-index (100) crystallographic plane. • The fibers grow along specific orientations in order to minimize the surface energy. • The 2D structure of fibers is an important feature for technological applications.

  5. Long-wave UVA radiation excited warm white-light emitting NaGdTiO{sub 4}: Tm{sup 3+}/Dy{sup 3+}/Eu{sup 3+} ions tri-doped phosphors: Synthesis, energy transfer and color tunable properties

    Energy Technology Data Exchange (ETDEWEB)

    Bharat, L. Krishna; Du, Peng; Yu, Jae Su, E-mail: jsyu@khu.ac.kr

    2016-05-05

    NaGdTiO{sub 4} (NGT) phosphors doped with different activator ions (Tm{sup 3+}, Dy{sup 3+}, and Eu{sup 3+}) were synthesized by a conventional solid-state reaction method in an ambient atmosphere. These phosphors were characterized by scanning electron microscope images, transmission electron microscope images, X-ray diffraction patterns, Fourier transform infrared spectra, and photoluminescence spectra. All the samples were crystallized in an orthorhombic phase with a space group of Pbcm (57). In Tm{sup 3+}/Dy{sup 3+} ions co-doped samples, white-light emission was observed under near-ultraviolet (NUV) excitation. In addition, the energy transfer between Tm{sup 3+} and Dy{sup 3+} ions was proved to be a resonant type via an electric dipole–dipole mechanism and the critical distance of energy transfer was calculated to be 19.91 Å. Furthermore, Tm{sup 3+}/Dy{sup 3+}/Eu{sup 3+} ions tri-doped NGT phosphors demonstrated warm white-light emission by appropriately tuning the activator content, based on the principle of energy transfer. These NUV wavelength excitable phosphors exhibit great potential as a single-phase full-color emitting phosphor for white light-emitting diode applications. - Highlights: • The pebble shaped NaGdTiO{sub 4} particles were prepared by solid-state reaction method. • Tm{sup 3+} and Dy{sup 3+} single doping gives respective blue and cool white light emission. • The Tm{sup 3+}/Dy{sup 3+} ions co-doped samples give CIE values near to standard white light. • Addition of Eu{sup 3+} ions shifts the CIE values towards warm white light region. • This single phase white light emitting phosphors have lower CCT values (<5000 K).

  6. 2-nitrobenzohydrazide as a potent urease inhibitor: synthesis, characterization and single crystal x-ray diffraction analysis

    International Nuclear Information System (INIS)

    Abbas, N.; Khan, I.; Hameed, S.; Batool, S.

    2018-01-01

    2-Nitrobenzohydrazide was efficiently synthesized in two steps by the esterification of 2-nitrobenzoic acid followed by the treatment with hydrazine hydrate in methanol. The structure of 2-nitrobenzohydrazide was established by modern spectro-analytical techniques including FTIR, 1H and 13C-NMR spectroscopy and unequivocally confirmed by single crystal X-ray diffraction data. 2-Nitrobenzohydrazide crystallized in orthorhombic space group P 21 21 21 with unit cell dimensions a = 4.9764(4) Å, b = 12.5280 (3) Å, c = 12.8512(1) Å, α = β = γ = 90°. A combination of N‒H…N and N‒H…O hydrogen bonds stabilized the crystal packing of 3. The synthesized compound 3 was assessed as urease inhibitor against Jack bean urease and the results revealed good inhibitory potency with an IC50 value of 4.25 ± 0.08 µM. This inhibition strength was 5-fold higher compared to the reference inhibitor thiourea (IC50 = 21.00 ± 0.11 µM). The molecular docking studies of the synthesized inhibitor 3 inside the active pocket of urease revealed several important binding interactions. (author)

  7. Powder neutron diffraction study on Pb2Sr2YCu3O8+δ(δ = 0.0 and 1.67)

    International Nuclear Information System (INIS)

    Fujishita, Hideshi; Sato, Masatoshi; Morii, Yukio; Funahashi, Satoru.

    1993-01-01

    Powder neutron diffraction patterns of Pb 2 Sr 2 YCu 3 O 8+δ (δ = 0.0 and 1.67) were analyzed by Rietveld method. For δ = 0, it had been indicated, by powder X-ray diffraction, that the structure was a monoclinic one. The R factors of the present analysis for the monoclinic structure were about 3/4 of those for the previous orthorhombic ones. The structure was almost the same as the previous X-ray result except z (02). For the annealed phase, the tetragonal and the orthorhombic structures had been presented by X-ray diffraction and by neutron diffraction, respectively. The R factors of the present analysis for the orthorhombic structure were about 5/6 of those for the tetragonal structure. The distance between the Pb plane and the oxygen deficient Cu plane was found to become larger in proportion to δ, though there occurs a phase separation in low δ region. (author)

  8. A new molybdenum trioxide hydrate MoO3.1/3H2O and a new monoclinic form of MoO3

    International Nuclear Information System (INIS)

    Harb, F.; Gerand, B.; Nowogrocki, G.; Figlarz, M.

    1986-01-01

    A new hydrate of molybdenum trioxide MoO 3 .1/3H 2 O has been obtained by hydrothermal treatment at 110 0 C of either aqueous suspensions of MoO 3 .2H 2 O or aqueous molybdic acid solutions. The hydrate crystallizes in the orthorhombic system, lattice parameters are given; a structural model is proposed by comparison with the isostructural WO 3 .1/3H 2 O phase. The dehydration of MoO 3 .1/3H 2 O leads to a new anhydrous molybdenum trioxide, monoclinic, the structure of which is of ReO 3 type [fr

  9. Preparation and properties of visible light responsive Y3+ doped Bi5Nb3O15 photocatalysts for Ornidazole decomposition

    International Nuclear Information System (INIS)

    Zhao, Jie; Yao, Binghua; He, Qiang; Zhang, Ting

    2012-01-01

    Highlights: ► A novel Y 3+ -Bi 5 Nb 3 O 15 material was prepared. ► Y 3+ -Bi 5 Nb 3 O 15 is firstly used for the photocatalytic degradation of Ornidazole. ► Possible pathway of Ornidazole degradation in aqueous solution is proposed. - Abstract: Nanoparticle of Bi 5 Nb 3 O 15 doped with Y 3+ was prepared for the first time by the sol–gel method combined with impregnation. The degradation of Ornidazole reacting with Y 3+ -Bi 5 Nb 3 O 15 was investigated to explore the feasibility of using Y 3+ -Bi 5 Nb 3 O 15 to treat antibiotics in wastewater. The products were characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, high-resolution transmission electron microscopy, UV–vis diffuse reflectance spectrum and X-ray photoelectron spectroscopy. The results showed that the Y 3+ -Bi 5 Nb 3 O 15 exhibited single-crystalline orthorhombic structure with small particle size (20–100 nm); additionally, its UV–vis absorbance edges significantly shift to the visible-light region. The as-prepared nanoparticles exhibited a high photocatalytic activity in the decomposition of Ornidazole and several possible pathways of degradation of Ornidazole were proposed according to the results of ultra-performance liquid chromatography tandem mass spectrometry.

  10. The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

    Science.gov (United States)

    Jakymiw, Clément; Vočadlo, Lidunka; Dobson, David P.; Bailey, Edward; Thomson, Andrew R.; Brodholt, John P.; Wood, Ian G.; Lindsay-Scott, Alex

    2018-04-01

    ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth's deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on density functional theory. Six ABF3 polymorphs were considered, as follows: the orthorhombic perovskite structure (GdFeO3-type; space group Pbnm); the orthorhombic CaIrO3 structure ( Cmcm; commonly referred to as the "post-perovskite" structure); the orthorhombic Sb2S3 and La2S3 structures (both Pmcn); the hexagonal structure previously suggested in computer simulations of NaMgF3 ( P63/ mmc); the monoclinic structure found to be intermediate between the perovskite and CaIrO3 structures in CaRhO3 ( P21/ m). Volumetric and axial equations of state of all phases considered are presented. For KCaF3, as expected, the perovskite phase is shown to be the most thermodynamically stable at atmospheric pressure. With increasing pressure, the relative stability of the KCaF3 phases then follows the sequence: perovskite → La2S3 structure → Sb2S3 structure → P63/ mmc structure; the CaIrO3 structure is never the most stable form. Above about 2.6 GPa, however, none of the KCaF3 polymorphs are stable with respect to dissociation into KF and CaF2. The possibility that high-pressure KCaF3 polymorphs might exist metastably at 300 K, or might be stabilised by chemical substitution so as to occur within the standard operating range of a multi-anvil press, is briefly discussed. For NaMgF3, the transitions to the high-pressure phases occur at pressures outside the normal range of a multi-anvil press. Two different sequences of transitions had previously been suggested from computer simulations. With increasing pressure, we find that the relative stability of the NaMgF3 phases follows the sequence: perovskite → CaIrO3 structure → Sb2

  11. Role of indium tin oxide electrode on the microstructure of self-assembled WO3-BiVO4 hetero nanostructures

    Science.gov (United States)

    Song, Haili; Li, Chao; Van, Chien Nguyen; Dong, Wenxia; Qi, Ruijuan; Zhang, Yuanyuan; Huang, Rong; Chu, Ying-Hao; Duan, Chun-Gang

    2017-11-01

    Self-assembled WO3-BiVO4 nanostructured thin films were grown on a (001) yttrium stabilized zirconia (YSZ) substrate by the pulsed laser deposition method with and without the indium tin oxide (ITO) bottom electrode. Their microstructures including surface morphologies, crystalline phases, epitaxial relationships, interface structures, and composition distributions were investigated by scanning electron microscopy, high-resolution transmission electron microscopy, and X-ray energy dispersive spectroscopy. In both samples, WO3 formed nanopillars embedded into the monoclinic BiVO4 matrix with specific orientation relationships. In the sample with the ITO bottom electrode, an atomically sharp BiVO4/ITO interface was formed and the orthorhombic WO3 nanopillars were grown on a relaxed BiVO4 buffer layer with a mixed orthorhombic and hexagonal WO3 transition layer. In contrast, a thin amorphous layer appears at the interfaces between the thin film and the YSZ substrate in the sample without the ITO electrode. In addition, orthorhombic Bi2WO6 lamellar nanopillars were formed between WO3 and BiVO4 due to interdiffusion. Such a WO3-Bi2WO6-BiVO4 double heterojunction photoanode may promote the photo-generated charge separation and further improve the photoelectrochemical water splitting properties.

  12. Containerless processing of YBa2Cu3O7-δ superconductors

    International Nuclear Information System (INIS)

    Olive, J.R.; Hofmeister, W.H.; Bayuzick, R.J.; Carro, G.; McHugh, J.P.; Hopkins, R.H.; Vlasse, M.

    1993-01-01

    Containerless processing of YBa 2 Cu 3 O 7-δ was performed using drop tube and aero-acoustic levitation techniques. In drop tube experiments, two solidification microstructures developed which corresponded to the degree of melting. In aero-acoustic levitation experiments, three solidification microstructures developed. One microstructure was the result of incomplete homogenization of the melt. The second was due to slight undercooling into the Y 2 O 3 + liquid region of the phase diagram upon which primary Y 2 O 3 dendrites formed. The third was due to much deeper undercooling. In this case, the primary solidification structure consisted of dendrites of tetragonal 1:2:3 and some other interdendritic phase. Subsequent to solidification processing, these samples were annealed to single phase 1:2:3 with orthorhombic symmetry. SQUID magnetometer measurements indicated a sharp superconducting transition at approximately 85 K. Magnetic J c values, calculated using the Bean critical state model, indicated that the deeply undercooled and annealed samples had critical current densities on the order of 10 4 Acm -2

  13. Spontaneous and stimulated emission in Sm3+-doped YAl3(BO3)4 single crystal

    International Nuclear Information System (INIS)

    Ryba-Romanowski, Witold; Lisiecki, Radosław; Beregi, Elena; Martín, I.R.

    2015-01-01

    Single crystals of YAl 3 (BO 3 ) 4 doped with trivalent samarium were grown by the top-seeded high temperature solution method and their absorption and emission spectra were investigated. Optical pumping into prominent absorption band around 405 nm feeds the 4 G 5/2 metastable level giving rise to intense visible luminescence distributed in several spectral lines with the most intense line around 600 nm characterized by a branching ratio of 0.42 and peak emission cross section of 0.25×10 −20 cm 2 . Optical amplification at 600 nm with a gain coefficient of 2.9 cm −1 was achieved during a pump-and-probe experiment. - Highlights: • YAB:Sm crystal grown by the top-seeded high temperature solution method. • Spectroscopic qualities relevant for visible laser operation. • YAB:Sm single crystal used in a pump-and-probe experiment. • Optical amplification properties of samarium doped YAl 3 (BO 3 ) 4

  14. Evidence for existence of spin glass state in single phase polycrystalline Gd0.99Sr0.01MnO3 through structural and magnetic properties

    International Nuclear Information System (INIS)

    Joy, Lija K.; Anantharaman, M.R.; Thomas, Senoy

    2013-01-01

    Single phase rare earth manganites have attracted scientific interest due to their interesting magnetic, electrical and structural properties. Bulk GdMnO 3 has metamagnetic features with a transition from antiferromagnetic to weak-ferromagnetic state upon cooling. Recently we have found promising magnetic behaviour when GdMnO 3 is doped with strontium. Magnetic behaviour of doped rare earth manganites in the form of Gd 1-x SrMnO 3 has attracted scientific interest due to their promising technological applications in data storage, as catalysts, as electrode materials and sensors. Irreversibility and sharp anomalies has been observed in the magnetization studies of polycrystalline Gd 0.99 Sr 0.01 MnO 3 perovskite synthesized by wet solid state reaction method. X-ray diffraction pattern of the system confirms the single phase orthorhombically distorted perovskite structure. The Field Cooled (FC) and Zero Field Cooled (ZFC) magnetization obtained as a function of temperature with external magnetic field 25Oe, 50Oe, and 200Oe showed thermal irreversibility along with a cusp below the ordering temperature indicating the appearance of spin glass state. The origin of this spin glass state is attributed to spin frustrations, due to the rare earth ions forming a deformed Kagome lattice. Under a magnetic field of 25Oe, the splitting between FC and ZFC magnetization is observed at 70K with a cusp in M ZFC at 45K and when the field is increased to 50Oe and 200Oe, the splitting becomes narrower and shows a shift in the irreversible temperature (T irr ) to lower temperatures 59K and 50K respectively. The spins are frozen in random directions due to a lack of long range magnetic interactions, when the system is cooled through its freezing temperature T f to T f . Room temperature variation of magnetization with applied field indicates the existence of ferromagnetic clusters of glass over antiferromagnetic background. Thermal irreversibility between FC and ZFC below T irr with a

  15. Synthesis and structural studies on cerium substituted La0.4Ca0.6MnO3 as solid oxide fuel cell electrode material

    Science.gov (United States)

    Singh, Monika; Kumar, Dinesh; Singh, Akhilesh Kumar

    2018-04-01

    For solid oxide fuel cell electrode material, calcium doped lanthanum manganite La0.4Ca0.6MnO3 (LCMO) and cerium-incorporated on Ca-site with composition La0.40Ca0.55Ce0.05MnO3 (LCCMO) were synthesized using most feasible and efficient glycine-nitrate method. The formation of crystalline single phase was confirmed by x-ray diffraction (XRD). The Rietveld analysis reveals that both systems crystallize into orthorhombic crystal structure with Pnma space group. Additionally, 8 mole % Y2O3 stabilized ZrO2 (8YSZ) solid electrolyte was also synthesized using high energy ball mill to check the reaction with electrode materials. It was found that the substitution of Ce+4 cations in LCMO perovskite suppressed formation of undesired insulating CaZrO3 phase.

  16. Prediction study on mechanical and thermodynamic properties of orthorhombic Mg2SiO4 under high temperature

    International Nuclear Information System (INIS)

    Zhou, Jianting; Zhang, Hong; Chen, Yue; Shong, Jun; Chen, Zhuo; Yang, Juan; Zheng, Zhou; Wang, Feng

    2014-01-01

    In this work, based on density functional theory and quasi-harmonic Debye model, mechanical and thermodynamic properties of orthorhombic Mg 2 SiO 4 under high temperature are predicted. We found out that α-Mg 2 SiO 4 is mechanically stable under the condition from about 0 to 74 GPa. Results indicate that the main cause of mechanical instability is high pressure, and the effect caused by high temperature is small. C 11 , C 22 , C 33 , B and v p reduce with temperature just a little and increase with pressure obviously. Mg 2 SiO 4 has excellent resistance to strong compression; however the resistance to shear is unsatisfactory. The C v tends to the Petit and Dulong limit at high temperature under any pressure, and it is proportional to T 3 at extremely low temperature. Pressure has an opposite effect on C v than temperature. The suppressed effect on C v caused by pressure is not obvious under low and very high temperature. Mg 2 SiO 4 has three different thermal expansion coefficients (α) along a-, b- and c-axes, and α a <α c <α b . α increases rapidly at low temperature (about <300 K), and slows down at high temperature. High pressure would greatly suppress expansion caused by temperature. Nevertheless, increasing tendency of α b and α c is still obvious under high pressure, especially α b . All the properties are mainly due to Si–O covalent bonds and their directions

  17. Spin coherence in a Mn{sub 3} single-molecule magnet

    Energy Technology Data Exchange (ETDEWEB)

    Abeywardana, Chathuranga [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Mowson, Andrew M.; Christou, George [Department of Chemistry, University of Florida, Gainesville, Florida 32611 (United States); Takahashi, Susumu, E-mail: susumu.takahashi@usc.edu [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Department of Physics, University of Southern California, Los Angeles, California 90089 (United States)

    2016-01-25

    Spin coherence in single crystals of the spin S = 6 single-molecule magnet (SMM) [Mn{sub 3}O(O{sub 2}CEt){sub 3}(mpko){sub 3}]{sup +} (abbreviated Mn{sub 3}) has been investigated using 230 GHz electron paramagnetic resonance spectroscopy. Coherence in Mn{sub 3} was uncovered by significantly suppressing dipolar contribution to the decoherence with complete spin polarization of Mn{sub 3} SMMs. The temperature dependence of spin decoherence time (T{sub 2}) revealed that the dipolar decoherence is the dominant source of decoherence in Mn{sub 3} and T{sub 2} can be extended up to 267 ns by quenching the dipolar decoherence.

  18. Optical study of phase transitions in single-crystalline RuP

    Science.gov (United States)

    Chen, R. Y.; Shi, Y. G.; Zheng, P.; Wang, L.; Dong, T.; Wang, N. L.

    2015-03-01

    RuP single crystals of MnP-type orthorhombic structure were synthesized by the Sn flux method. Temperature-dependent x-ray diffraction measurements reveal that the compound experiences two structural phase transitions, which are further confirmed by enormous anomalies shown in temperature-dependent resistivity and magnetic susceptibility. Particularly, the resistivity drops monotonically upon temperature cooling below the second transition, indicating that the material shows metallic behavior, in sharp contrast with the insulating ground state of polycrystalline samples. Optical conductivity measurements were also performed in order to unravel the mechanism of these two transitions. The measurement revealed a sudden reconstruction of band structure over a broad energy scale and a significant removal of conducting carriers below the first phase transition, while a charge-density-wave-like energy gap opens below the second phase transition.

  19. Evidence for monoclinic distortion in the ground state phase of underdoped La_1_._9_5Sr_0_._0_5CuO_4: A single crystal neutron diffraction study

    International Nuclear Information System (INIS)

    Singh, Anar; Schefer, Jürg; Frontzek, Matthias; Sura, Ravi; Conder, Kazimierz; Sibille, Romain F.; Ceretti, Monica; Paulus, Werner

    2016-01-01

    The existing controversy about the symmetry of the crystal structure of the ground state of the critical doped La_1_._9_5Sr_0_._0_5CuO_4 has been resolved by analyzing the single crystal neutron diffraction data collected between 5 and 730 K. We observed small but significant intensities for “forbidden” reflections given by extinction rules of the orthorhombic Bmab space group at low temperatures. A careful investigation of neutron diffraction data reveals that the crystal structure of La_1_._9_5Sr_0_._0_5CuO_4 at 5 K is monoclinic with B2/m (2/m 1 1) space group. The monoclinic structure emerges from the orthorhombic structure in a continuous way; however, the structure is stable below ∼120 K which agrees with other observed phenomena. Our results on symmetry changes are crucial for the interpretation of physical properties also in other high temperature superconductors with similar structures.

  20. Luminescence investigation of Yb{sup 3+}/Er{sup 3+} codoped single LiYF{sub 4} microparticle

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wei; Zheng, Hairong, E-mail: hrzheng@snnu.edu.cn; He, Enjie; Lu, Ying; Gao, Fangqi

    2014-08-01

    Tetragonal phase LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticles are synthesized via facile hydrothermal method. Single LiYF{sub 4} microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. It is found that single LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticle with sub-structure presents stronger upconversion luminescence emission and smaller intensity ratio of red to green emission than that from LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticle with no sub-structure. The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion luminescence emission are investigated. The current study suggests that the luminescence observation with single micropaticle can effectively avoid the influence of environment and neighbor particles, which is important for investigating the luminescence properties of micro- or nano-crystals and for extending their application. - Highlights: • Single LiYF{sub 4} microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. • Single LiYF{sub 4} microparticle with different morphology exhibits different fluorescence emission intensity and intensity ratio of red to green emission. • The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion emission are investigated.

  1. Shine red and yellow photoluminescence in GdAlO3−δ powders

    International Nuclear Information System (INIS)

    Dhahri, Kh.; Bejar, M.; Dhahri, E.; Soares, M.J.; Sousa, M.; Valente, M.A.

    2015-01-01

    Highlights: • GdAlO 3−δ (δ = 0.0, 0.1 and 0.2) powders were synthesized using the conventional solid-state method. • The PL study has revealed the apparition of intense red and yellow photoluminescence (PL) emissions at room temperature. • The red emission was directly related to the singly ionized oxygen vacancy V O · . • The green emission was directly related the doubly ionized oxygen vacancy V O ·· . • The presence of the singly ionized oxygen vacancy was confirmed from the EPR study. - Abstract: GdAlO 3−δ (δ = 0.0, 0.1 and 0.2) compounds were prepared by the conventional solid-state method. XRD patterns revealed that all samples present a major orthorhombic structure. An intense red and a yellow photoluminescence (PL) emissions were observed at room temperature for δ = 0.0 and δ ≠ 0.0 samples, respectively. The red emission was related to the singly ionized oxygen vacancies V O · . The production of doubly ionized oxygen vacancies V O ·· lead to the appearance of a yellow color observed directly from δ = 0.1 and 0.2 samples. The presence of singly and doubly ionized clusters was found to play an important role in the formation of hole–electron pairs and to give rise to the PL emission. The presence of singly ionized oxygen vacancies was confirmed by the EPR study

  2. Electron beam-induced structural transformations of MoO{sub 3} and MoO{sub 3-x} crystalline nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Diaz-Droguett, D. E., E-mail: dodiaz@fis.puc.cl [Pontificia Universidad Catolica de Chile, Departamento de Fisica, Facultad de Fisica (Chile); Zuniga, A. [Universidad de Chile, Departamento de Ingenieria Mecanica, Facultad de Ciencias Fisicas y Matematicas (Chile); Solorzano, G. [PUC-RIO, Departamento de Ciencia dos Materiais e Metalurgia, DCMM (Brazil); Fuenzalida, V. M. [Universidad de Chile, Departamento de Fisica, Facultad de Ciencias Fisicas y Matematicas (Chile)

    2012-01-15

    Electron beam-induced damage and structural changes in MoO{sub 3} and MoO{sub 3-x} single crystalline nanostructures were revealed by in situ transmission electron microscopy (TEM) examination (at 200 kV) after few minutes of concentrating the electron beam onto small areas (diameters between 25 and 200 nm) of the samples. The damage was evaluated recording TEM images, while the structural changes were revealed acquiring selected area electron diffraction patterns and high resolution transmission electron microscopy (HRTEM) images after different irradiation times. The as-received nanostructures of orthorhombic MoO{sub 3} were transformed to a Magneli's phase of the oxide ({gamma}-Mo{sub 4}O{sub 11}) after {approx}10 min of electron beam irradiation. The oxygen loss from the oxide promoted structural changes. HRTEM observations showed that, in the first stage of the reduction, oxygen vacancies generated by the electron beam are accommodated by forming crystallographic shear planes. At a later stage of the reduction process, a polycrystalline structure was developed with highly oxygen-deficient grains. The structural changes can be attributed to the local heating of the irradiated zone combined with radiolysis.

  3. Red-emitting SrIn2O4 : Eu3+ phosphor powders for applications in solid state white lamps

    International Nuclear Information System (INIS)

    Rodriguez-Garcia, C E; Perea-Lopez, N; Hirata, G A; Baars, S P den

    2008-01-01

    Red-emitting phosphor powders of SrIn 2 O 4 activated with Eu 3+ ions were fabricated by high pressure assisted combustion synthesis. X-ray diffraction analysis of these oxide phosphors revealed the formation of single-phase orthorhombic SrIn 2 O 4 for concentrations up to 4 at% Eu. A detailed photoluminescence (PL) and cathodoluminescence study showed bright red emission originated within the 5 D 0 → 7 F J intra-shell transitions of Eu 3+ . Furthermore, PL excitation spectroscopy revealed that an efficient energy transfer from the SrIn 2 O 4 host lattice onto the Eu ions is accomplished in addition to the excitation band peaked at 396 nm that directly excites the Eu ions, making this material an excellent candidate for applications in solid state white lamps. (fast track communication)

  4. Aging-driven decomposition in zolpidem hemitartrate hemihydrate and the single-crystal structure of its decomposition products.

    Science.gov (United States)

    Vega, Daniel R; Baggio, Ricardo; Roca, Mariana; Tombari, Dora

    2011-04-01

    The "aging-driven" decomposition of zolpidem hemitartrate hemihydrate (form A) has been followed by X-ray powder diffraction (XRPD), and the crystal and molecular structures of the decomposition products studied by single-crystal methods. The process is very similar to the "thermally driven" one, recently described in the literature for form E (Halasz and Dinnebier. 2010. J Pharm Sci 99(2): 871-874), resulting in a two-phase system: the neutral free base (common to both decomposition processes) and, in the present case, a novel zolpidem tartrate monohydrate, unique to the "aging-driven" decomposition. Our room-temperature single-crystal analysis gives for the free base comparable results as the high-temperature XRPD ones already reported by Halasz and Dinnebier: orthorhombic, Pcba, a = 9.6360(10) Å, b = 18.2690(5) Å, c = 18.4980(11) Å, and V = 3256.4(4) Å(3) . The unreported zolpidem tartrate monohydrate instead crystallizes in monoclinic P21 , which, for comparison purposes, we treated in the nonstandard setting P1121 with a = 20.7582(9) Å, b = 15.2331(5) Å, c = 7.2420(2) Å, γ = 90.826(2)°, and V = 2289.73(14) Å(3) . The structure presents two complete moieties in the asymmetric unit (z = 4, z' = 2). The different phases obtained in both decompositions are readily explained, considering the diverse genesis of both processes. Copyright © 2010 Wiley-Liss, Inc.

  5. Role of thermal analysis in the study of superconductor YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Virkar, A.N.

    1993-01-01

    The interstitial oxygen atoms along the b-axis of the orthorhombic unit cell of superconducting phase of YBa 2 Cu 3 O 7 form a chain of Cu-O-Cu-O located in the perovskite basal plane and these chains are interpreted to be responsible for superconductivity. Superconductivity can be strongly suppressed by introducing oxygen defects into the chain sites. The characteristic chain structure disappears in the non-superconducting tetragonal phase. Thus orthorhombic to tetragonal transformation takes place by an order-disorder transition between filled and vacant oxygen sites in the basal plane which results in the loss of superconductivity in oxygen deficient YBa 2 Cu 3 O 7-δ phase. (author). 12 refs., 8 figs

  6. Synthesis and characterization of new N-heterocyclic carbene ligands: 1,3-Bis(acetamide)imidazol-3-ium bromide and 3-(acetamide)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide

    Science.gov (United States)

    Turkyilmaz, Murat; Uluçam, Gühergül; Aktaş, Şaban; Okan, S. Erol

    2017-05-01

    Two new pincer type N-heterocyclic carbene ligands were synthesized. The compounds were characterized by FTIR, NMR (1H, 13C) GC-MS and elemental analyses. They were also both modelled by DFT calculations as the crystal structure of 1,3-bis(acetamide)imidazol-3-ium bromide was determined by XRD which is an orthorhombic system with space group P21212. The structural analyses in gas phase were realized by comparing the experimental NMR and IR spectra with those of the theoretical calculations. In vitro biological activities of the molecules were determined and found that one of them exhibits significant cytotoxic activity.

  7. Blue luminescence in Tm3+-doped KGd(WO4)2 single crystals

    International Nuclear Information System (INIS)

    Gueell, F.; Mateos, X.; Gavalda, Jna.; Sole, R.; Aguilo, M.; Diaz, F.; Massons, J.

    2004-01-01

    Up-conversion blue emissions of trivalent thulium ions in monoclinic KGd(WO 4 ) 2 single crystals at 454 and 479 nm are reported for a single pump laser source at 688 nm. We grew thulium-doped KGd(WO 4 ) 2 single crystals at several concentrations from 0.1% to 10%. We recorded a polarized optical absorption spectrum for the 3 F 2 + 3 F 3 energy levels of thulium at room temperature and low temperature (6 K). From the low temperature emission spectra we determined the splitting of the 3 H 6 ground state. The blue emissions are characterized as a function of the dopant concentration and temperature from 10 K to room temperature. To our knowledge, this is the first time that sequential two-photon excitation process (STEP) generated blue emissions in thulium-doped single crystals with a single excitation wavelength

  8. BiI{sub 3} single crystal for room-temperature gamma ray detectors

    Energy Technology Data Exchange (ETDEWEB)

    Saito, T., E-mail: saito.tatsuya125@canon.co.jp [Frontier Research Center, Canon Inc., 3-30-2, Shimomaruko, Ohta-ku, Tokyo 146-8501 (Japan); Iwasaki, T. [Frontier Research Center, Canon Inc., 3-30-2, Shimomaruko, Ohta-ku, Tokyo 146-8501 (Japan); Kurosawa, S.; Yoshikawa, A. [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan); Den, T. [Frontier Research Center, Canon Inc., 3-30-2, Shimomaruko, Ohta-ku, Tokyo 146-8501 (Japan)

    2016-01-11

    BiI{sub 3} single crystals were grown by the physical vapor transport method. The repeated sublimation of the starting material reduced impurities in the BiI{sub 3} single crystal to sub-ppm levels. The detector was fabricated by depositing Au electrodes on both surfaces of the 100-μm-thick BiI{sub 3} single crystal platelet. The resistivity of the BiI{sub 3} single crystal was increased by post-annealing in an iodine atmosphere (ρ=1.6×10{sup 11} Ω cm). Pulse height spectroscopy measurements showed clear peaks in the energy spectrum of alpha particles or gamma rays. It was estimated that the mobility-lifetime product was μ{sub e}τ{sub e}=3.4–8.5×10{sup −6} cm{sup 2}/V and the electron–hole pair creation energy was 5.8 eV. Our results show that BiI{sub 3} single crystals are promising candidates for detectors used in radiographic imaging or gamma ray spectroscopy.

  9. Commensurability oscillations in NdBa2Cu3Oy single crystals

    Indian Academy of Sciences (India)

    gated by angular dependent magnetization in very pure twinned and twin-free NdBa2 Cu3 Oy single ... The layered structure and the c-axis coherence length, ξc ≈ 4 ˚A, smaller than the lattice ... The high quality of both crystals is demonstrated by ... Commensurability oscillations in NdBa2Cu3Oy single crystals. 2. 3. 4. 5. 6.

  10. Nd and Sc co-doped BiFeO{sub 3} nanopowders displaying enhanced ferromagnetism at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Hernández, N., E-mail: netzahualpille.hernandeznv@uanl.edu.mx [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); González-González, V.A. [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Pedro de Alba S/N, San Nicolás de los Garza, Nuevo León 66450 (Mexico); Dzul-Bautista, I.B. [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); Gutiérrez, J.; Barandiarán, J.M. [Basque Center for Materials, Applications and Nanostructures (BCMaterials), Universidad del País Vasco (UPV/EHU), Parque Tecnológico de Bizkaia, Ed. 500, Derio 48160 (Spain); and others

    2015-07-25

    Highlights: • Will study the structure of materials obtained. • A well crystallized BiFeO{sub 3} doped material was obtained without further annealing. • The obtained nanoparticles have sizes less than 60 nm. • Enhanced ferromagnetic materials was obtained. - Abstract: We have developed a novel synthetic route for the preparation of single phase Nd{sub x}Bi{sub 1−x}Fe{sub 0.95}Sc{sub 0.05}O{sub 3} (NBFSO) nanopowder materials by a surfactant-assisted combustion-derived method. Rietveld fitting of the Powder X-ray diffraction data showed the nanopowder structure evolves from a distorted rhombohedral BiFeO{sub 3} crystalline structure (R3c, x = 0) to a orthorhombic structure (Pbnm, x = 0.10). Differential thermal analysis and thermogravimetric analysis (DTA/TGA) showed a crystallization temperature of 200 °C. Transmission electron microscopy (TEM) images revealed the presence of clusters formed by fine nanoparticles less than 60 nm in diameter. From Raman spectroscopy, the change from rhombohedral structure to cubic structure was observed by a drastic intensity reduction of the A{sub 1}{sup −2} and A{sub 1}{sup −3} Raman modes, with the A{sub 1}{sup −1} and A{sub 1}{sup −2} modes gradually merging together, indicating the merge of the orthorhombic phase. Despite the antiferromagnetic nature of bulk BiFeO{sub 3}, the NBFSO nanopowders obtained displayed a ferromagnetic hysteresis loop, with coercivities of 0.08 T and remanent magnetizations of 0.65–4.05 Am{sup 2}/kg when measured at room temperature. The increasing and uncompensated spins at the surface of nanoparticles and the canted internal spin by the tilt of FeO{sub 6} octahedral units and the structure transition appear to be the main reason for observed this ferromagnetic behavior.

  11. EPR and optical absorption study of Cu{sup 2+} doped lithium sulphate monohydrate (LSMH) single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Sheela, K. Juliet; Subramanian, P., E-mail: psubramaniangri@gmail.com [Department of Physics, Gandhigram Rural Institute-Deemed University, Gandhigram, Dindigul-624302, Tamilnadu (India); Krishnan, S. Radha; Shanmugam, V. M. [CSIR-Central Electrochemical Research Institute, Karaikudi-63006, Tamilnadu (India)

    2016-05-23

    EPR study of Cu{sup 2+} doped NLO active Lithium Sulphate monohydrate (Li{sub 2}SO{sub 4.}H{sub 2}O) single crystals were grown successfully by slow evaporation method at room temperature. The principal values of g and A tensors indicate existence of orthorhombic symmetry around the Cu{sup 2+} ion. From the direction cosines of g and A tensors, the locations of Cu{sup 2+} in the lattice have been identified as interstitial site. Optical absorption confirms the rhombic symmetry and ground state wave function of the Cu{sup 2+} ion in a lattice as d{sub x2-y2}.

  12. Lattice effects in HoVo(3) single crystal

    NARCIS (Netherlands)

    Sikora, M.; Marquina, C.; Ibarra, M. R.; Nugroho, A. A.; Palstra, T. T. M.

    We report the study of lattice effects in the Mott insulator HoVO3 performed by means of linear thermal expansion on a single crystal in the temperature range 10-290 K. The holmium orthovanadate HoVO3 reveals gradual orbital ordering (OO) below T-OO = 200K and orders antiferromagnetically at T-N =

  13. Effects of SrTiO3 on dielectric and piezoelectric properties of K0.48Na0.48Li0.04Nb0.96Ta0.04O3-based piezoceramics

    International Nuclear Information System (INIS)

    Bafandeh, Mohammad Reza; Abbasi, Mohammad Hasan; Saidi, Ali; Lee, Jae-Shin

    2013-01-01

    Highlights: ► Sodium potassium niobate based piezoceramics modified with SrTiO 3 (ST) were prepared. ► Crystal structure, microstructure and dielectric properties of ceramics were investigated. ► Addition of ST more than 3 mol% changed ferroelectric behavior from normal to relaxor. ► Coexistence of two structures in ceramic with 1 mol% ST enhanced piezoelectric constant. - Abstract: In this study, (100 − x) K 0.48 Na 0.48 Li 0.04 Nb 0.96 Ta 0.04 O 3 − xSrTiO 3 (0 ≤ x ≤ 10) ceramics were fabricated via normal sintering of synthesized powder by using solid state reaction. All ceramics revealed pure perovskite structure, indicating formation of solid solution between KNNLT and ST up to 10%. With increasing x, the crystal structure of ceramics changed from orthorhombic to tetragonal and finally pseudocubic symmetry when x = 10. Ceramic containing 1% ST had orthorhombic and tetragonal symmetries, simultaneously. Investigation of the variation of dielectric constant of ceramics versus temperature revealed that for ceramic with x = 1, polymorphic phase transition (PPT) temperature between orthorhombic and tetragonal is less than room temperature. Thus coexistence of two different structures in this ceramic is due to vicinity of its composition to morphotropic phase boundary (MPB). As a result, the maximum piezoelectric constant was measured for this ceramic. Ceramics containing 5 and 7.5% ST tend to appear relaxor ferroelectric behavior which is because of chemical inhomogeneities in both A- and B-sites of the ABO 3 perovskite structure.

  14. Room temperature exchange bias in SmFeO_3 single crystal

    International Nuclear Information System (INIS)

    Wang, Xiaoxiong; Cheng, Xiangyi; Gao, Shang; Song, Junda; Ruan, Keqing; Li, Xiaoguang

    2016-01-01

    Exchange bias phenomenon is generally ascribed to the unidirectional magnetic shift along the field axes at interface of two magnetic materials. Room temperature exchange bias is found in SmFeO_3 single crystal. The behavior after different cooling procedure is regular, and the training behavior is attributed to the athermal training and its pinning origin is attributed to the antiferromagnetic clusters. Its being single phase and occurring at room temperature make it an appropriate candidate for application. - Graphical abstract: Room temperature exchange bias was found in oxide single crystal. Highlights: • Room temperature exchange bias has been discovered in single-crystalline SmFeO_3. • Its pinning origin is attributed to the antiferromagnetic clusters. • Its being single phase and occurring at room temperature make it an appropriate candidate for application.

  15. Inhomogeneous ferrimagnetic-like behavior in Gd2/3Ca1/3MnO3 single crystals

    International Nuclear Information System (INIS)

    Haberkorn, N.; Larregola, S.; Franco, D.; Nieva, G.

    2009-01-01

    We present a study of the magnetic properties of Gd 2/3 Ca 1/3 MnO 3 single crystals at low temperatures, showing that this material behaves as an inhomogeneous ferrimagnet. In addition to small saturation magnetization at 5 K, we have found history dependent effects in the magnetization and the presence of exchange bias. These features are compatible with microscopic phase separation in the clean Gd 2/3 Ca 1/3 MnO 3 system studied

  16. Order-disorder phase transitions and their influence on the structure and vibrational properties of new hybrid material: 2-Amino-4-methyl-3-nitropyridinium trifluoroacetate

    Science.gov (United States)

    Lorenc, J.; Bryndal, I.; Syska, W.; Wandas, M.; Marchewka, M.; Pietraszko, A.; Lis, T.; Mączka, M.; Hermanowicz, K.; Hanuza, J.

    2010-08-01

    New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at ˜162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed.

  17. Luminescence of La3+ and Sc3+ impurity centers in YAlO3 single-crystalline films

    International Nuclear Information System (INIS)

    Zorenko, Yu.; Gorbenko, V.; Voznyak, T.; Zorenko, T.; Nikl, M.; Nejezchleb, K.

    2008-01-01

    The luminescence of La Y 3+ and Sc Y 3+ and Sc Al 3+ centers created by lanthanum and scandium ions at Y 3+ and Al 3+ cation sites of YAlO 3 perovskite lattice was investigated. The features of emission of excitons localized at the mentioned centers in YAlO 3 :La and YAlO 3 :Sc single-crystalline films were analyzed by means of time-resolved emission spectroscopy and luminescence decay kinetics measurements under excitation by synchrotron radiation at 9 and 300 K

  18. Tunable bandgap in hybrid perovskite CH3NH3Pb(Br3−yXy single crystals and photodetector applications

    Directory of Open Access Journals (Sweden)

    L. Wang

    2016-04-01

    Full Text Available We report the synthesis of CH3NH3Pb(Br3−yXy (X=Cl and I single crystals via a stepwise temperature control approach. High-quality CH3NH3Pb(Br3−yXy crystals with a tunable bandgap from 1.92eV to 2.53eV have been prepared successfully in this way. And further experiments revealed the influence of halogen content and preparation temperature on the structural and optical properties of these crystals. It is observed that chlorine can lower the critical nucleation energy, which results in crystallizing at lower temperature with the chlorine content increasing, while the nucleation energy increases slowly with increasing iodine content. Moreover, in contrast to Frank–van der Merwe growth with low heating rate, high heating rate leads to a mass of small size single crystals and Stranski-Krastanov growth. The single crystals with tunable band gap and impressive characteristics enable us to fabricate high performance photodetectors for different wavelengths.

  19. 3D single-molecule super-resolution microscopy with a tilted light sheet.

    Science.gov (United States)

    Gustavsson, Anna-Karin; Petrov, Petar N; Lee, Maurice Y; Shechtman, Yoav; Moerner, W E

    2018-01-09

    Tilted light sheet microscopy with 3D point spread functions (TILT3D) combines a novel, tilted light sheet illumination strategy with long axial range point spread functions (PSFs) for low-background, 3D super-localization of single molecules as well as 3D super-resolution imaging in thick cells. Because the axial positions of the single emitters are encoded in the shape of each single-molecule image rather than in the position or thickness of the light sheet, the light sheet need not be extremely thin. TILT3D is built upon a standard inverted microscope and has minimal custom parts. The result is simple and flexible 3D super-resolution imaging with tens of nm localization precision throughout thick mammalian cells. We validate TILT3D for 3D super-resolution imaging in mammalian cells by imaging mitochondria and the full nuclear lamina using the double-helix PSF for single-molecule detection and the recently developed tetrapod PSFs for fiducial bead tracking and live axial drift correction.

  20. 3d-metal doping (Fe,Co,Ni,Zn) of the high Tc perovskite YBa2Cu3O(7-y)

    International Nuclear Information System (INIS)

    Tarascon, J.M.; Barboux, P.; Greene, L.H.; Hull, G.W.; Bagley, B.G.

    1988-01-01

    The structural, magnetic and superconducting properties of the mixed compounds YBa 2 Cu(3-x)M(x)O(7-y) (M = Ni,Zn,Fe, and Co) are reported. Values of y, determined by titration, are found to be dependent on the nature and amount of the doping. The range of solubility is greater for the Fe and Co compounds (x = 1) than for those with Ni or Zn (x = 0.3). The undoped material is orthorhombic and remains orthorhombic after substitution for Cu by Ni or Zn, whereas a tetragonal phase is observed when Fe, Co are substituted for Cu. DC resistance and AC susceptibility measurements show that Tc is depressed from 90K (x = 0) to 45K (x = 0.2) for both the Ni- and Zn-doped compounds, and Tc is destroyed in the Fe- and Co-doped compounds when x reaches 0.4. It is suggested that a valence of two be assigned to the Ni and Zn and three to the Fe and Co ions. 8 references

  1. Structural, vibrational and thermal characterization of phase transformation in L-histidinium bromide monohydrate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Moura, G.M. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Universidade Federal do Sul e Sudeste do Pará, ICEN, Marabá, PA 68505-080 (Brazil); Carvalho, J.O. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Instituto Federal do Tocantins, Araguaína, TO, 77.826-170 (Brazil); Silva, M.C.D.; Façanha Filho, P.F. [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil); Santos, A.O. dos, E-mail: adenilson1@gmail.com [Universidade Federal do Maranhão, CCSST, Imperatriz, MA, 65900-410 (Brazil)

    2015-09-01

    L-Histidinium bromide monohydrate (LHBr) single crystal is a nonlinear optical material. In this work the high temperature phase transformation and the thermal stability of single crystals of LHBr was investigated by X-ray diffraction, thermogravimetric analysis, differential thermal analysis, differential scanning calorimetry and Raman spectroscopy. The results showed the LHBr phase transformation of orthorhombic (P2{sub 1}2{sub 1}2{sub 1}) to monoclinic system (P 1 2 1) at 120 °C, with the lattice parameters a = 12.162(1) Å, b = 16.821(2) Å, c = 19.477(2) Å and β = 108.56(2)°. These techniques are complementary and confirm the structural phase transformation due to loss water of crystallization. - Highlights: • -histidinium bromide single crystal was grown by slow evaporation technique. • X-ray diffraction characterize the high-temperature phase transformation. • The structural phase transformation occur due to loss of water of crystallization. • The LHBr thermal expansion coefficients exhibit an anisotropic behavior.

  2. Single molecule microscopy in 3D cell cultures and tissues.

    Science.gov (United States)

    Lauer, Florian M; Kaemmerer, Elke; Meckel, Tobias

    2014-12-15

    From the onset of the first microscopic visualization of single fluorescent molecules in living cells at the beginning of this century, to the present, almost routine application of single molecule microscopy, the method has well-proven its ability to contribute unmatched detailed insight into the heterogeneous and dynamic molecular world life is composed of. Except for investigations on bacteria and yeast, almost the entire story of success is based on studies on adherent mammalian 2D cell cultures. However, despite this continuous progress, the technique was not able to keep pace with the move of the cell biology community to adapt 3D cell culture models for basic research, regenerative medicine, or drug development and screening. In this review, we will summarize the progress, which only recently allowed for the application of single molecule microscopy to 3D cell systems and give an overview of the technical advances that led to it. While initially posing a challenge, we finally conclude that relevant 3D cell models will become an integral part of the on-going success of single molecule microscopy. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Electron paramagnetic resonance and optical properties of Cr{sup 3+} doped YAl{sub 3}(BO{sub 3}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Wells, Jon-Paul R [Department of Physics and Astronomy, University of Sheffield, Sheffield (United Kingdom); Yamaga, Mitsuo [Department of Mathematical and Design Engineering, Gifu University, Gifu (Japan); Han, Thomas P J [Department of Physics, University of Strathclyde, Glasgow (United Kingdom); Honda, Makoto [Faculty of Science, Naruto University of Education, Naruto (Japan)

    2003-01-29

    We report on the electron paramagnetic resonance (EPR) and optical absorption and fluorescence spectroscopy of YAl{sub 3}(BO{sub 3}){sub 4} single crystals doped with 0.2 mol% of trivalent chromium. From EPR we determine that the Cr{sup 3+} ions reside in sites of essentially octahedral symmetry with an orthorhombic distortion. The ground state {sup 4}A{sub 2} splitting is determined to be 2{radical}D{sup 2} + 3E{sup 2} {approx} 1.05 {+-} 0.04 cm{sup -1}, where D and E are fine-structure parameters, and we can attribute this splitting to the combined effect of a low-symmetry distortion and spin-orbit coupling. The g-values and fine-structure parameters D and E of the ground state {sup 4}A{sub 2} are measured to be g{sub x} {approx} g{sub y} {approx} g{sub z} = 1.978 {+-} 0.005, vertical bar D vertical bar = 0.52 {+-} 0.02 cm{sup -1} and vertical bar E vertical bar 0.010 {+-} 0.005 cm{sup -1} respectively. From 10 K optical absorption we have measured the position and crystal-field splittings of the {sup 2}E, {sup 2}T{sub 1}, {sup 4}T{sub 2}, {sup 2}T{sub 2} and {sup 4}T{sub 1} states with the {sup 4}T{sub 2} and {sup 4}T{sub 1} levels appearing as vibronically broadened bands.

  4. Effects of Nb impurity on orthorhombic PbZrO3 crystals

    International Nuclear Information System (INIS)

    Rivera, Richard; Stashans, Arvids

    2008-01-01

    A study of Nb doping in lead zirconate (PbZrO 3 ) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations.

  5. 3d-metal doping (Fe,Co,Ni,Zn) of the high T/sub c/ perovskite YBa/sub 2/Cu/sub 3/O/sub 7-y/

    International Nuclear Information System (INIS)

    Tarascon, J.M.; Barboux, P.; Greene, L.H.; Hull, G.W.; Bagley, B.G.

    1988-01-01

    The structural, magnetic and superconducting properties of the mixed compounds YBa/sub 2/Cu/sub 3-x/M/sub x/O/sub 7-y/ (M = Ni, Zn, Fe and Co) are reported. Values of y, determined by titration, are found to be dependent on the nature and amount of the doping. The range of solubility is greater for the Fe and Co compounds (chi = 1) than for those with Ni or Zn (chi = 0.3). The undoped material is orthorhombic and remains orthorhombic after substitution for Cu by Ni or Zn, whereas a tetragonal phase is observed when Fe, Co are substituted for Cu. DC resistance and AC susceptibility measurements show that T/sub c/ is depressed from 90K (chi = 0) to 45K (chi = 0.2) for both the Ni and Zn doped compounds and T/sub c/ is destroyed in the Fe and Co doped compounds when chi reaches 0.4. The authors suggest that a valance of 2 be assigned to the Ni and Zn and 3 to the Fe and Co ions

  6. Magnetization reversal and ferrimagnetism in Pr1–xNdxMnO3

    Indian Academy of Sciences (India)

    Detailed magnetic properties of Pr1–NdMnO3 ( = 0.3, 0.5 and 0.7) have been reported. All the samples crystallize in orthorhombic perovskite structure with Pnma space group. Magnetization measurements under field cooled (FC) protocal reveal magnetization reversal at low temperatures and low magnetic field.

  7. Phase transition and multicolor luminescence of Eu2+/Mn2+-activated Ca3(PO4)2 phosphors

    International Nuclear Information System (INIS)

    Li, Kai; Chen, Daqin; Xu, Ju; Zhang, Rui; Yu, Yunlong; Wang, Yuansheng

    2014-01-01

    Graphical abstract: We have synthesized Eu 2+ doped and Eu 2+ /Mn 2+ co-doped Ca 3 (PO 4 ) 2 phosphors. The emitting color varies from blue to green with increasing of Eu 2+ content for the Eu 2+ -doped phosphor, and the quantum yield of the 0.05Eu 2+ : Ca 2.95 (PO 4 ) 2 sample reaches 56.7%. Interestingly, Mn 2+ co-doping into Eu 2+ : Ca 3 (PO 4 ) 2 leads to its phase transition from orthorhombic to rhombohedral, and subsequently generates tunable multi-color luminescence from green to red via Eu 2+ → Mn 2+ energy transfer. - Highlights: • A series of novel Eu 2+ : Ca 3 (PO 4 ) 2 phosphors were successfully synthesized. • Phase transition of Ca 3 (PO 4 ) 2 from orthorhombic to rhombohedral occurred when Mn 2+ ions were doped. • The phosphors exhibited tunable multi-color luminescence. • The quantum yield of 0.05Eu 2+ : Ca 2.95 (PO 4 ) 2 phosphor can reach 56.7%. • The analyses of phosphors were carried out by many measurements. - Abstract: Intense blue-green-emitting Eu 2+ : Ca 3 (PO 4 ) 2 and tunable multicolor-emitting Eu 2+ /Mn 2+ : Ca 3 (PO 4 ) 2 phosphors are prepared via a solid-state reaction route. Eu 2+ -doped orthorhombic Ca 3 (PO 4 ) 2 phosphor exhibits a broad emission band in the wavelength range of 400–700 nm with a maximum quantum yield of 56.7%, and the emission peak red-shifts gradually from 479 to 520 nm with increase of Eu 2+ doping content. Broad excitation spectrum (250–420 nm) of Eu 2+ : Ca 3 (PO 4 ) 2 matches well with the near-ultraviolet LED chip, indicating its potential applications as tri-color phosphors in white LEDs. Interestingly, Mn 2+ co-doping into Eu 2+ : Ca 3 (PO 4 ) 2 leads to its phase transition from orthorhombic to rhombohedral, and subsequently generates tunable multi-color luminescence from green to red via Eu 2+ → Mn 2+ energy transfer, under 365 nm UV lamp excitation

  8. Synthesis and superstructure of La sub(2/3) (Mg sub(1/2)W sub(1/2))O/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Torii, Y [Government Industrial Research Inst., Nagoya (Japan)

    1979-10-01

    A new perovskite La sub(2/3)(Mg sub(1/2)W sub(1/2))O/sub 3/ having an orthorhombic multiple-cell was synthesized. The lattice constants were a = 7.8157(5) A, b = 7.8344(6) A and c = 2 x 7.9067(6) A. The superstructure was found to be due to a NaCl-type ordering of B ions as well as an ordering of A-site vacancies.

  9. Powderspec, a program for the efficient simulation of spectra of electron paramagnetic resonance of powders with orthorhombic symmetry; Powderspec, un programa para la simulacion eficiente de espectros de resonancia paramagnetica electronica de polvos con simetria ortorrombica

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez T, L.; Beltran L, V

    1991-09-15

    In this report a FORTRAN source program which simulates the second order powder pattern and spectrum of electron paramagnetic resonance (EPR) in crystal fields with orthorhombic symmetry using Gauss-Legendre quadratures is given. Also the commentaries which describe each step in detail are presented. (Author)

  10. Thermoelectric properties of Ca1-xYxMnO3 and Ca0.9Y0.1-yFeyMnO3 perovskite compounds

    DEFF Research Database (Denmark)

    Thuy, Nguyen Thi; Minh, Dang Le; Van Nong, Ngo

    2012-01-01

    Polycrystalline Ca1-xYxMnO3 (x = 0.0; 0.1; 0.3; 0.5; 0.7) and Ca0.9Y0.1-yFeyMnO3 (y = 0.00; 0.01; 0.03; 0.05) compounds were prepared by solid-state reaction. X-ray diffraction (XRD) analysis revealed all XRD peaks of all the samples as identical to the orthorhombic structure. The thermoelectric ...

  11. SYNTHESIS AND ANALYSIS OF La o.9 MnO 3 BY COMBUSTION ...

    African Journals Online (AJOL)

    The Lao.9MnO3 has been synthesized from lanthanum acetylacetonate, manganese acetylacetonate and urea by combustion method at 800oC. The analysis of the synthesized Lao.9MnO3 show it to be a semi-conducting nanopolycrystalline material having orthorhombic geometry with unit-cell parameters: a = 5.50335Ao; ...

  12. Magnetic and dielectric properties of Fe3BO6 nanoplates prepared through self-combustion method

    Directory of Open Access Journals (Sweden)

    Kalpana Kumari

    2017-12-01

    Full Text Available In the present investigation, a facile synthesis method is explored involving a self-combustion of a solid precursor mixture of iron oxide Fe2O3 and boric acid (H3BO3 using camphor (C10H16O as fuel in ambient air in order to form a single phase Fe3BO6 crystallites. X-ray diffraction (XRD, Field emission electron microscopy (FESEM, magnetic, and dielectric properties of as prepared sample are studied. From XRD pattern, a single phase compound is observed with an orthorhombic crystal structure (Pnma space group, with average crystallite size of 42nm. A reasonably uniform size distribution of the plates and self-assemblies is retained in the sample. A magnetic transition is observed in dielectric permittivity (at ∼445K and power loss (at ∼435K when plotted against temperature. A weak peak occurs near 330K due to the charge reordering in the sample. For temperatures above the transition temperature, a sharp increase of the dielectric loss is observed which occurs due to the presence of thermally activated charge carriers. A canted antiferromagnetic Fe3+ ordering in a Fe3BO6 lattice with a localized charge surface layer is an apparent source of exhibiting a ferroelectric feature in this unique example of a centrosymmetric compound. An induced spin current over the Fe sites thus could give rise to a polarization hysteresis loop. Due to the presence of both ferromagnetic as well as polarization ordering, Fe3BO6 behaves like a single phase multiferroic ceramics.

  13. Synthesis and luminescent properties of two different Y{sub 2}WO{sub 6}:Eu{sup 3+} phosphor phases

    Energy Technology Data Exchange (ETDEWEB)

    Llanos, Jaime, E-mail: jllanos@ucn.cl [Departamento de Química, Universidad Católica del Norte, Avda. Angamos 0610, Antofagasta (Chile); Olivares, Douglas [Departamento de Química, Universidad Católica del Norte, Avda. Angamos 0610, Antofagasta (Chile); Manríquez, Víctor; Espinoza, Darío [Departamento de Química, Universidad de Chile, Las Palmeras 3425, Santiago (Chile); Brito, Ivan [Departamento de Química, Universidad de Antofagasta, Campus Coloso, Antofagasta (Chile)

    2015-04-15

    Highlights: • Synthesis of two phases Y{sub 2−x}Eu{sub x}WO{sub 6}. One of them crystallizes as Aurivillius phase. • Optical properties of the phosphors Y{sub 2}WO{sub 6}:Eu{sup 3+} (monoclinic and orthorhombic phases). • The orthorhombic phase was prepared via low-temperature combustion synthesis method. - Abstract: In this paper, two different Y{sub 2−x}Eu{sub x}WO{sub 6} phases were synthesized. The monoclinic phase was prepared via a conventional solid-state reaction, whereas the orthorhombic phase was obtained via a facile, low-temperature combustion synthesis method. X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and photoluminescence (PL) spectroscopy were used to characterize the resulting phosphors. The XRD results indicate the orthorhombic phase crystallized isostructurally with the Aurivillius Bi{sub 2}WO{sub 6} phase, whereas the other polymorph crystallized isostructurally with Yb{sub 2}WO{sub 6} in the monoclinic system. The SEM studies revealed both phases had a strong tendency to form agglomerates averaging nanometers in size. The photoluminescence emission spectra confirmed all of the samples were efficiently excited by near UV light and were dominated by the electric dipole transition {sup 5}D{sub 0} → {sup 7}F{sub 2}. The orthorhombic Y{sub 2−x}Eu{sub x}WO{sub 6} excitation spectrum possessed a broad band across the entire UV region (220–400 nm); therefore, Y{sub 1.86}Eu{sub 0.14}WO{sub 6} could be considered an efficient spectral converter material for use in dye-sensitized solar cells.

  14. Structure determinations for Ca3Ti2O7, Ca4Ti3O10, Ca3.6Sr0.4Ti3O10 and a refinement of Sr3Ti2O7

    International Nuclear Information System (INIS)

    Elcombe, M.M.; Kisi, E.H.; Hawkins, K.D.; White, T.J.; Goodman, P.; Matheson, S.

    1991-01-01

    The structures of the orthorhombic Ruddlesden-Popper (A n+1 B n X 3n+1 ) phases Ca 3 Ti 2 O 7 (n=2) refined from neutron powder diffraction data at λ=1.893 A. They consist of coherent intergrowths of perovskite (CaTiO 3 ) blocks, n TiO 6 octahedra thick, with single layers of CaO having a distorted NaCl configuration. TiO 6 octahedra are tilted and distorted in a very similar fashion to those in CaTiO 3 (n=∞). This fact was used to determine the space groups of the layered structures. Convergent-beam electron diffraction patterns are best matched by calculations in the above space groups which are thus confirmed. Octahedral tilt angles increase slightly in the sequence n=2, 3, ∞. Strontium addition reduces the octahedral tilt angles because of preferential substitution of Sr on the Ca sites within the perovskite blocks of Ca 4 Ti 3 O 10 . The algorithm used to produce starting models for structure refinements is thought to be generally applicable to Ruddlesden-Popper and possibly other layered perovskite structures. It furnishes the predictions: (a) all n-even compounds in the Ca n+1 Ti n O 3n+1 series will have space group Ccm2 1 , (b) all n-odd compounds in this series will have space group Pcab, (c) all A n+1 B n X 3n+1 series for which the n=∞ end member (ABX 3 ) is isostructural with CaTiO 3 will be isostructural with the compounds reported above (e.g. Ca n+1 Zr n O 3n+1 ). (orig./WL)

  15. Synthesis, characterization, antimicrobial screening and computational studies of 4-[3-(4-methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

    Science.gov (United States)

    Obasi, L. N.; Kaior, G. U.; Rhyman, L.; Alswaidan, Ibrahim A.; Fun, Hoong-Kun; Ramasami, P.

    2016-09-01

    The Schiff base, 4-[3-(4-methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one (TPMC/AAP) was synthesized by the condensation of 4-aminoantipyrine (4-amino-1,5-dimethyl-2-phenylpyrazole-3-one) and trans-para-methoxycinnamaldehyde (trans-3,4-methoxyphenyl-2-propenal) in dry methanol at 75 °C. The compound was characterized using elemental microanalysis, IR, NMR, UV spectroscopies and single-crystal X-ray crystallography. The X-ray structure determination shows that the Schiff base, (TPMC/AAP) is orthorhombic with the Pbca space group. The anti-microbial screening of the compound was carried out with Escherichia coli, Bacillus subtillis, Staphylococcus aureus, Pseudemonas aeruginosa, Candida albicans and Aspergillus niger using agar well diffusion method. The Schiff base possesses significant antimicrobial activity. The minimum inhibitory concentration (MIC) of the compound was also determined and the activity was compared with that of conventional drugs ciprofloxacin and ketoconazole. The compound (TPMC/AAP) showed varying activity against the cultured bacteria and fungi used. To complement the experimental data, density functional theory (DFT) was used to have deeper understanding into the molecular parameters and infrared spectra of the compound.

  16. Crystal growth, morphology, thermal and spectral studies of an organosulfur nonlinear optical bis(guanidinium) 5-sulfosalicylate (BG5SS) single crystals

    Science.gov (United States)

    Dhavamurthy, M.; Peramaiyan, G.; Babu, K. Syed Suresh; Mohan, R.

    2015-04-01

    Organosulfur nonlinear optical single crystals of orthorhombic bis(guanidinium) 5-sulfosalicylate (2CH6N3 +·C7H4O6S2-·H2O) with dimension 14 mm × 4 mm × 5 mm have been grown from methanol and water solvents in 1:1 ratio by the slow evaporation growth technique. The crystal structure and morphology of the crystals have been studied by single-crystal X-ray diffraction. FTIR spectroscopic studies were carried out to identify the functional groups and vibrational modes present in the grown crystals. The UV-Vis spectrum was studied to analyze the linear optical properties of the grown crystals. The thermal gravimetric analysis was conducted on the grown crystals, and the result revealed that the grown crystal is thermally stable up to 65 °C. The dielectric tensor components ɛ 11, ɛ 22 and ɛ 33 of BG5SS crystal were evaluated as a function of frequency at 40 °C. The surface laser damage threshold for the grown crystal was measured using Nd:YAG laser. Further, Vickers micro-hardness study was carried out to analyze the mechanical strength of the grown crystals for various loads.

  17. Crystal orientation dependence of the optical bandgap of (1 - x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 single crystals

    International Nuclear Information System (INIS)

    Wan Xinming; Zhao Xiangyong; Chan, H.L.W.; Choy, C.L.; Luo Haosu

    2005-01-01

    The transmission spectra of rhombohedral 0.71Pb(Mg 1/3 Nb 2/3 )O 3 -0.29PbTiO 3 (PMN-0.29PT) and tetragonal PMN-0.38PT single crystals were obtained in the main crystallographic directions , and . The absorption coefficients were computed and the optical bandgaps were calculated in both direct and indirect transitions. The energy of phonons contributing in the indirect transition was also calculated. For PMN-0.38PT single crystal in all the three directions, the values of direct bandgaps E gd are all slightly lower than those of PMN-0.29PT single crystal, while the indirect bandgaps E gi are all higher. For different crystallographic directions, the values of E gi for -direction are lower compared with and directions, both for PMN-0.29PT and PMN-0.38PT single crystals. Some discussions about the B-site cation d-orbits and the O-anion 2p orbits that determine the basic energy level of the single crystals are presented. The optical transition mechanism was also discussed

  18. Warm white light generation from single phase Sr3Y(PO4)3:Dy3+, Eu3+ phosphors with near ultraviolet excitation

    International Nuclear Information System (INIS)

    Huang, B.Y.; Feng, B.L.; Luo, L.; Han, C.L.; He, Y.T.; Qiu, Z.R.

    2016-01-01

    Highlights: • Novel single phase phosphors were synthesized in an ambient air atmosphere. • A direct band gap about 4.5 eV of the host is calculated for the first time. • It is suitable for near UV chip excitation. • It emits warm white light with better CIE and lower CCT over previous reports. • The thermal quenching is similar to that of YAG:0.06Ce 3+ commercial phosphor. - Abstract: Novel Sr 3 Y(PO 4 ) 3 :Dy 3+ , Eu 3+ (SYP:Dy 3+ , Eu 3+ ) phosphors were synthesized by a standard solid-state reaction under an ambient air atmosphere and their structural and optical properties were investigated. XRD and diffuse reflectance spectra (DRS) were used to explore structural properties. The former showed that single phase phosphors were obtained and that the rare earth ions entered into the cubic host by substituting the smaller Y 3+ ions and thereby enlarging the unit cell. The DRS indicated that the host has a direct bandgap of 4.5 eV. Under 393 nm excitation, a strong and stable warm white light emission with high color purity was achieved in SY 0.92 P:0.06Dy 3+ , 0.04Eu 3+ . The energy transfer from Dy 3+ to Eu 3+ ions was investigated and the related mechanism was discussed based on the optical spectra and emission decay curves. The thermal quenching of emission is similar to that of YAG:0.06Ce 3+ . The results show the single phase phosphor is potential in warm white LED.

  19. Thermal expansion behavior of empressite, AgTe: A structural study by means of in situ high-temperature single-crystal X-ray diffraction

    International Nuclear Information System (INIS)

    Bindi, Luca

    2009-01-01

    The crystal structure of empressite, AgTe, a rare silver telluride, has been investigated by in situ X-ray single-crystal diffraction methods within the temperature range 298-463 K. AgTe remains orthorhombic, space group Pmnb (Pnma as standard), and shows only normal thermal expansion over the entire temperature range. The unit-cell parameters show a gradual increase with the increase of temperature. Slight adjustments in the geometry of Ag-tetrahedra and in the crystal-chemical environment of tellurium atoms occur in a continuous way without abrupt structural changes. The coefficients of thermal expansion along various axes are: α a = 1.5 x 10 -5 K -1 , α b = 3.0 x 10 -5 K -1 , α c = 2.2 x 10 -5 K -1 , and the bulk thermal expansion coefficient α V is 5.4 x 10 -5 K -1 for the temperature range 298-463 K

  20. Investigation of microstructural and optical properties of La0.8Ca0.2FeO3 nanostructure synthesized via gel combustion method

    Science.gov (United States)

    Naseem, Swaleha; Ali, S. Asad; Khan, Wasi; Khan, Shakeel

    2018-05-01

    Ca substituted LaFeO3 orthoferrite nanostructure perovskite has been synthesized by gel combustion method using citric acid as a fuel. The structural and optical properties were investigated by various tools. The structural analysis through Rietveld refinement of the XRD data revealed single phase of orthorhombic structure in R-3c space group of the sample without presence of any other impurity phase. Scanning electron microscopy (SEM) image exhibits non-uniform distribution of the nanoparticles in agglomerated form. The purity of the sample and stoichiometric ratio of the elements were established through energy dispersive x-ray spectroscopy (EDS). FTIR spectroscopy measurement predicts the presence of various band relation of the chemical species of Ca with LaFeO3. Optical properties were explored through UV-visible absorption spectroscopy that showed absorption edge at 347 nm and energy band gap was estimated as 3.47eV using Tauc's relation.

  1. Magnetic order of Nd5Pb3 single crystals

    Science.gov (United States)

    Yan, J.-Q.; Ochi, M.; Cao, H. B.; Saparov, B.; Cheng, J.-G.; Uwatoko, Y.; Arita, R.; Sales, B. C.; Mandrus, D. G.

    2018-04-01

    We report millimeter-sized Nd5Pb3 single crystals grown out of a Nd-Co flux. We experimentally study the magnetic order of Nd5Pb3 single crystals by measuring the anisotropic magnetic properties, electrical resistivity under high pressure up to 8 GPa, specific heat, and neutron single crystal diffraction. Two successive magnetic orders are observed at T N1  =  44 K and T N2  =  8 K. The magnetic cells can be described with a propagation vector k=(0.5, 0, 0) . Cooling below T N1, Nd1 and Nd3 order forming ferromagnetic stripes along the b-axis, and the ferromagnetic stripes are coupled antiferromagnetically along the a-axis for the k=(0.5, 0, 0) magnetic domain. Cooling below T N2, Nd2 orders antiferromagnetically to nearby Nd3 ions. All ordered moments align along the crystallographic c-axis. The magnetic order at T N1 is accompanied by a quick drop of electrical resistivity upon cooling and a lambda-type anomaly in the temperature dependence of specific heat. At T N2, no anomaly was observed in electrical resistivity but there is a weak feature in specific heat. The resistivity measurements under hydrostatic pressures up to 8 GPa suggest a possible phase transition around 6 GPa. Our first-principles band structure calculations show that Nd5Pb3 has the same electronic structure as does Y5Si3 which has been reported to be a one-dimensional electride with anionic electrons that do not belong to any atom. Our study suggests that R 5Pb3 (R  =  rare earth) can be a materials playground for the study of magnetic electrides. This deserves further study after experimental confirmation of the presence of anionic electrons.

  2. Phase formation in the (1-y)BiFeO{sub 3}-yBiScO{sub 3} system under ambient and high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Salak, A.N., E-mail: salak@ua.pt [Department of Materials and Ceramic Engineering and CICECO – Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro (Portugal); Khalyavin, D.D., E-mail: dmitry.khalyavin@stfc.ac.uk [ISIS Facility, Rutherford Appleton Laboratory, Chilton, OX11 0QX Didcot (United Kingdom); Pushkarev, A.V.; Radyush, Yu.V.; Olekhnovich, N.M. [Scientific-Practical Materials Research Centre of NAS of Belarus, P. Brovka Street, 19, 220072 Minsk (Belarus); Shilin, A.D.; Rubanik, V.V. [Institute of Technical Acoustics of NAS of Belarus, Lyudnikov Avenue, 13, 210023 Vitebsk (Belarus)

    2017-03-15

    Formation and thermal stability of perovskite phases in the BiFe{sub 1-y}Sc{sub y}O{sub 3} system (0≤y≤0.70) were studied. When the iron-to-scandium substitution rate does not exceed about 15 at%, the single-phase perovskite ceramics with the rhombohedral R3c symmetry (as that of the parent compound, BiFeO{sub 3}) can be prepared from the stoichiometric mixture of the respective oxides at ambient pressure. Thermal treatment of the oxide mixtures with a higher content of scandium results in formation of two main phases, namely a BiFeO{sub 3}-like R3c phase and a cubic (I23) sillenite-type phase based on γ-Bi{sub 2}O{sub 3}. Single-phase perovskite ceramics of the BiFe{sub 1-y}Sc{sub y}O{sub 3} composition were synthesized under high pressure from the thermally treated oxide mixtures. When y is between 0 and 0.25 the high-pressure prepared phase is the rhombohedral R3c with the √2a{sub p}×√2a{sub p}×2√3a{sub p} superstructure (a{sub p} ~ 4 Å is the pseudocubic perovskite unit-cell parameter). The orthorhombic Pnma phase (√2a{sub p}×4a{sub p}×2√2a{sub p}) was obtained in the range of 0.30≤y≤0.60, while the monoclinic C2/c phase (√6a{sub p}×√2a{sub p}×√6a{sub p}) is formed when y=0.70. The normalized unit-cell volume drops at the crossover from the rhombohedral to the orthorhombic composition range. The perovskite BiFe{sub 1-y}Sc{sub y}O{sub 3} phases prepared under high pressure are metastable regardless of their symmetry. At ambient pressure, the phases with the compositions in the ranges of 0.20≤y≤0.25, 0.30≤y<0.50 and 0.50≤y≤0.70 start to decompose above 970, 920 and 870 K, respectively. - Graphical abstract: Formation of perovskite phases in the BiFe{sub 1-y}Sc{sub y}O{sub 3} system when y≥0.15 requires application of pressure of several GPa. The phases formed under high pressure: R3c (0.20≤y≤0.25), Pnma (0.30≤y≤0.60) and C2/c (y≥0.70) are metastable. - Highlights: • Maximal Fe-to-Sc substitution rate in Bi

  3. Large-scale single-crystal growth of (CH3)2NH2CuCl3 for neutron scattering experiments

    Science.gov (United States)

    Park, Garam; Oh, In-Hwan; Park, J. M. Sungil; Park, Seong-Hun; Hong, Chang Seop; Lee, Kwang-Sei

    2016-05-01

    Neutron scattering studies on low-dimensional quantum spin systems require large-size single-crystals. Single-crystals of (CH3)2NH2CuCl3 showing low-dimensional magnetic behaviors were grown by a slow solvent evaporation method in a two-solvent system at different temperature settings. The best results were obtained for the bilayer solution of methanol and isopropanol with a molar ratio of 2:1 at 35 °C. The quality of the obtained single-crystals was tested by powder and single-crystal X-ray diffraction and single-crystal neutron diffraction. In addition, to confirm structural phase transitions (SPTs), thermal analysis and single-crystal X-ray diffraction at 300 K and 175 K, respectively, were conducted, confirming the presence of a SPT at Tup=288 K on heating and Tdown=285 K on cooling.

  4. Synthesis and studies on structural, optical and nonlinear optical properties of novel organic inter-molecular compounds: 4-chloro-3-nitroaniline-3-hydroxy benzaldehyde and urea-4-dimethylaminopyridine

    Science.gov (United States)

    Pandey, Priyanka; Rai, R. N.

    2018-05-01

    Two novel organic inter-molecular compounds (IMCs), (3-(4-chloro-3-nitrophenylimino) methyl) phenol) (CNMP) and urea ̶ 4-dimethylaminopyridine complex (UDMAP), have been synthesized by solid state reaction. These two IMCs were identified by phase diagram study of CNA-HB and U-DMAP systems. The single crystals of newly obtained IMCs were grown by slow solvent evaporation technique at room temperature. Both the IMCs were further studied for their thermal, spectral, single crystal XRD for their atomic packing in molecule, crystallinity, optical and nonlinear optical behaviour. In both the cases, melting point of inter-molecular compounds was found to be higher than that of their parent components, CNMP was found to be thermally stable up to 158 °C while UDMAP was stable up to 144 °C, which indicate their extra stability than their parents. The single crystal XRD studies confirmed that CNMP has crystallized in orthorhombic unit cell with non-centrosymmetric space group P212121 while UDMAP has crystallized in monoclinic unit cell with centrosymmetric space group C2/c. The absorption spectrum of CNMP was found to be in between the absorption of parents, while broadening of peak and red shift was observed in UDMAP as compared to the parents. Second order nonlinear optical property of CNMP and UDMAP was studied using Kurtz Perry powder technique and intense green light emission was observed with CNMP on excitation with 1064 nm of Nd:YAG laser while no emission was observed with UDMAP.

  5. Characteristics of YBa2Cu3O7 high-Tc superconductor with KCl

    Science.gov (United States)

    Yoon, Ki Hyun; Chang, Sung Sik

    1990-03-01

    The lattice parameters, microstructural change, transition temperature, and electrical properties of the YBa2-xKxCu3O7 high-Tc superconductor in the range from x=0 to x=0.25 have been investigated. The high-Tc orthorhombic phase increases with increasing KCl up to x=0.20, above which it decreases. The lattice parameters decrease with increasing KCl up to x=0.10, and then become nearly uniform. The grain size increases with increasing KCl up to x=0.20 due to its role as sintering agent. The specimens with x=0.2 have transition temperatures of 96 K and high magnetic susceptibility due to the contraction of lattice parameters a and b and the increase of orthorhombic distortion.

  6. Sol-gel synthesis of Bi3.25La0.75Ti3O12 nanotubes

    International Nuclear Information System (INIS)

    Wang Wen; Ke Hua; Rao Jiancun; Feng Jinbiao; Feng Ming; Jia Dechang; Zhou Yu

    2011-01-01

    Research highlights: → One-dimensional (1D) ferroelectrics have been successfully synthesized. The sol-gel template synthesis is a versatile and inexpensive technique for producing nanostructures, and particularly facilitates the fabrication of complex oxide nanotubes or nanowires. Compared with the synthesis of the general nanotubes such as carbon nanotubes with simple crystal structure, the synthesis of ferroelectric compound is difficult due to the multielement and the complex crystal structures of these ferroelectrics. Herein, we report the synthesis of one-dimensional BLT nanotubes on anodic alumina (AAO) templates by immersing a template membrane in sol without polymeric additive. - Abstract: Ferroelectric Bi 3.25 La 0.75 Ti 3 O 12 (BLT) nanotubes were synthesized by sol-gel technique using nanochannel porous anodic aluminum oxide (AAO) templates, and were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM). BLT nanotubes with diameter of around 240 nm and the wall thickness of about 25 nm exhibited a single orthorhombic perovskite structure and highly preferential crystal growth along the [1 1 7] orientation, which have smooth wall morphologies and well-defined diameters corresponding to the diameter of the applied template. The formation mechanism of BLT nanotubes was discussed.

  7. Solid state structural investigations of the bis(chalcone) compound with single crystal X-ray crystallography, DFT, gamma-ray spectroscopy and chemical spectroscopy methods

    Science.gov (United States)

    Yakalı, Gül; Biçer, Abdullah; Eke, Canel; Cin, Günseli Turgut

    2018-04-01

    A bis(chalcone), (2E,6E)-2,6-bis((E)-3phenylallidene)cyclohexanone, was characterized by 1H NMR, 13C NMR, FTIR, UV-Vis spectroscopy, gamma-ray spectroscopy and single crystal X- ray structural analysis. The optimized molecular structure of the compound is calculated using DFT/B3LYP with 6-31G (d,p) level. The calculated geometrical parameters are in good agreement with the experimental data obtained from our reported X-ray structure. The powder and single crystal compounds were gama-irradiated using clinical electron linear accelerator and 60Co gamma-ray source, respectively. Spectral studies (1H NMR, 13C NMR, FTIR and UV-Vis) of powder chalcone compound were also investigated before and after irradiation. Depending on the irradiation notable changes were observed in spectral features powder sample. Single crystal X-ray diffraction investigation shows that both unirradiated and irradiated single crystal samples crystallizes in a orthorhombic crystal system in the centrosymmetric space group Pbcn and exhibits an C-H..O intramolecular and intermolecular hydrogen bonds. The crystal packing is stabilised by strong intermolecular bifurcate C-H..O hydrogen bonds and π…π stacking interactions. The asymmetric unit of the title compound contains one-half of a molecule. The other half of the molecule is generated with (1-x,y,-3/2-z) symmetry operator. The molecule is almost planar due to having π conjugated system of chalcones. However, irradiated single crystal compound showed significant changes lattice parameters, crystal volume and density. According to results of gamma-ray spectroscopy, radioactive elements of powder compound which are 123Sb(n,g),124Sb,57Fe(g,p),56Mn, 55Mn(g,n), and 54Mn were determined using photoactivation analysis. However, the most intensive gamma-ray energy signals are 124Sb.

  8. 3D Point Cloud Reconstruction from Single Plenoptic Image

    Directory of Open Access Journals (Sweden)

    F. Murgia

    2016-06-01

    Full Text Available Novel plenoptic cameras sample the light field crossing the main camera lens. The information available in a plenoptic image must be processed, in order to create the depth map of the scene from a single camera shot. In this paper a novel algorithm, for the reconstruction of 3D point cloud of the scene from a single plenoptic image, taken with a consumer plenoptic camera, is proposed. Experimental analysis is conducted on several test images, and results are compared with state of the art methodologies. The results are very promising, as the quality of the 3D point cloud from plenoptic image, is comparable with the quality obtained with current non-plenoptic methodologies, that necessitate more than one image.

  9. Hyperfine properties of La(V{sub 1−x}Fe{sub x})O{sub 3} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Tupan, L. F. S.; Ivashita, F. F.; Barco, R. [Universidade Estadual de Maringá (Brazil); Hallouche, B. [Universidade de Santa Cruz do Sul (Brazil); Paesano, A., E-mail: paesano@wnet.com.br [Universidade Estadual de Maringá (Brazil)

    2017-11-15

    LaV{sub 1−x}Fe{sub x}O{sub 3} perovskites were synthesized in the vanadium-rich concentration range (i.e., x < 0.5) and characterized structurally and for the hyperfine properties of the iron nuclear probe. The aim of this investigation was to better understand the physical transformations that take place in the undoped compound (LaVO{sub 3}) at low temperatures. For that, X-ray diffraction analysis and, more extensively, {sup 57}Fe Mössbauer spectroscopy were applied. The results revealed that the LaV{sub 1}-xFexO{sub 3} vanadium-rich perovskites are orthorhombic at RT, and their lattice parameters decrease with increasing vanadium concentration. Lowering the temperature, the system becomes magnetic, with the iron moment freezing progressively. The presence of two magnetic subspectral components obtained at the lowest measurement temperatures suggests that the vanadium-rich samples, including LaVO{sub 3}, undergo a phase transition from an orthorhombic to a monoclinic structure at low temperatures.

  10. On the reduction of orthorhombic MoO3 to MoO2

    International Nuclear Information System (INIS)

    Delannay, F.

    1982-01-01

    Electron diffraction shows evidence of topotactic orientation relationships between the original MoO 3 crystal and MoO 2 crystals formed under mild reduction conditions. These relationships differ from previously published literature data. A possible mechanism of formation of the [100] strings of edge sharing octahedra in the MoO 2 structure is tentatively proposed. (author)

  11. Highly polarized single-c-domain single-crystal Pb(Mn,Nb)O(3)-PZT thin films.

    Science.gov (United States)

    Wasa, Kiyotaka; Adachi, Hideaki; Nishida, Ken; Yamamoto, Takashi; Matsushima, Tomoaki; Kanno, Isaku; Kotera, Hidetoshi

    2012-01-01

    In-plane unstrained single-c-domain/single-crystal thin films of PZT-based ternary ferroelectric perovskite, ξPb(Mn,Nb)O3-(1 - ξ)PZT, were grown on SrRuO(3)/Pt/MgO substrates using magnetron sputtering followed by quenching. The sputtered unstrained thin films exhibit unique ferroelectric properties: high coercive field, Ec > 180 kV/cm, large remanent polarization, P(r) = 100 μC/cm(2), small relative dielectric constants, ε* = 100 to 150, high Curie temperature, Tc = ~600 °C, and bulk-like large transverse piezoelectric constants, e31,f = -12.0 C/m(2) for PZT(48/52) at ξ = 0.06. The unstrained thin films are an ideal structure to extract the bulk ferroelectric properties. Their micro-structures and ferroelectric properties are discussed in relation to the potential applications for piezoelectric MEMS. © 2012 IEEE

  12. Fatigue damage evolution and property degradation of a SCS-6/Ti-22Al-23Nb orthorhombic titanium aluminide composite

    International Nuclear Information System (INIS)

    Wang, P.C.; Jeng, S.M.; Yang, J.M.; Russ, S.M.

    1996-01-01

    The fatigue damage evolution and property degradation of a SCS-6/Ti-22Al-23Nb orthorhombic titanium aluminide composite under low cycle fatigue loading at room temperature was investigated. The fatigue test was conducted under a load-controlled mode with a load ratio (R) of 0.1, a frequency of 10 Hz, and a maximum applied stress ranging from 600 to 945 MPa. The stiffness reduction as well as the evolution of microstructural damage which includes matrix crack length, matrix crack density and interfacial debonding length as a function of fatigue cycles, and applied stresses were measured. An analytical model and a computer simulation were also developed to predict the residual stiffness and the post-fatigued tensile strength as a function of microstructural damage. Finally, a steady-state crack growth model proposed by Marshall et al. was used to predict the interfacial frictional stress and the critical crack length. Correlation between the theoretical predictions and experimental results were also discussed

  13. Bi2O3–CuO–P2O5 system: Two novel compounds built from the intergrowths oxocentered polycationic 1D-ribbons

    International Nuclear Information System (INIS)

    Colmont, Marie; Endara, Diana; Aliev, Almaz; Terryn, Christine; Huvé, Marielle; Mentré, Olivier

    2013-01-01

    Single crystals of two novel bismuth copper oxyphosphates were grown from a unique melt. They have been structurally characterized by means of single crystal X-Ray Diffraction (XRD). Bi 29.4 Cu 9.29 O 32 (PO 4 ) 16 Cu 2.63 (1) is orthorhombic, space group Pca2 1 , a=33.0549(2)A, b=11.6991(4)A and c=5.2902(2)A, R 1 =0.059 and wR 2 =0.061. Bi 37.2 Cu 18.8 O 44 (PO 4 ) 24 Cu 5 (2) is orthorhombic, space group Pna2 1 , a=11.6010(3)A, b=47.4384(5)A and c=5.267(2)A, R 1 =0.0940 and wR 2 =0.0981. Both compounds are formed of similar 1D building units (BUs) organized into two different 3D regular intergrowths mediated by phosphate groups. Here, the so-called 1D-BUs are infinite ribbons formed by edge-sharing O(Bi,M) 4 tetrahedra with n=4 and n=3 tetrahedra-wide units. Both compounds were analyzed from the viewpoint of their relationship with the parent δ-Bi 2 O 3 fluorite-like structure, where phosphorus atoms substitutes for some Bi sites. A non-exhaustive review of the related structural types is given. We have checked by second harmonic generacy (SHG) microscopy that the two non-centrosymmetric structures (despite polar subunits) lead to SHG before the samples are irreversibly damaged. - Graphical abstract: This paper reports the crystal structure of two new bismuth oxophosphate compounds. Both are built on the association of n=3 and 4 building unit ribbons surrounded by isolated PO4 tetrahedra and tunnels hosting Cu 2+ cations. They come in addition to the numerous Bi-based compounds already pointed out. Once more, this is the proof of the richness of this crystal system. - Highlights: • Two new bismuth oxophosphates were synthesized. • Crystal structure were solved thanks to single crystal X-Ray diffraction. • They show two different associations of n=3 and 4 ribbons built on [O,(Bi,M) 4 ] tetrahedral sharing edges and surrounded by isolated PO4 groups. • SHG microscopy confirm the NCS character of both compounds. • The family of bismuth oxophosphate

  14. Optical properties of single doped Cr3+ and co-doped Cr3+-Nd3+ aluminum tantalum tellurite glasses

    International Nuclear Information System (INIS)

    Rodriguez-Mendoza, U.R.; Speghini, A.; Jaque, D.; Zambelli, M.; Bettinelli, M.

    2004-01-01

    The optical properties for single doped Cr 3+ and co-doped Cr 3+ -Nd 3+ aluminum tantalum tellurite glasses have been studied as a function of temperature. For the single doped glass, the existence of two bands in the emission spectra at low temperature indicates the presence of two different sites for the Cr 3+ ions, labelled as usual as low- and high-field sites. The broad band centred in the Near Infrared region, corresponds to low-field sites transition 4 T 2 → 4 A 2 , and the narrow band centred at approximately 715 nm to the high-field sites transition 2 E→ 4 A 2 . The emission intensity for both high- and low-field sites shows a strong decrease with increasing temperature, with the emission for the former sites vanishing at RT. In both cases the quenching observed with the increase of temperature can be ascribed to the presence of non-radiative relaxation mechanisms. Experimental observations for the co-doped glass show that both radiative and non-radiative energy transfer processes from Cr 3+ to Nd 3+ are present

  15. Lanthanide gallate perovskite-type substrates for epitaxial, high-Tc superconducting Ba2YCu3O7-δ films

    International Nuclear Information System (INIS)

    Giess, E.A.; Sandstrom, R.L.; Gallagher, W.J.; Gupta, A.; Shinde, S.L.; Cook, R.F.; Cooper, E.L.; O'Sullivan, E.M.J.; Roldan, J.M.; Segmuller, A.D.; Angilello, J.

    1990-01-01

    This paper reports on the use of lanthanide gallate perovskite-type substrates for the deposition of epitaxial, high-T c superconducting Ba 2 YCu 3 O 7-δ (BYCO) films. They were also found to have moderate dielectric constants (∼25 compared to ∼ 277 for SrTiO 3 ). This study was undertaken to further explore the use of LaGaO 3 , NdGaO 3 , SrTiO 3 , MgO, and Y-stabilized ZrO 2 substrates, prepared from single-crystal joules grown by several suppliers using the Czochralski method. Films were prepared by cylindrical magnetron sputtering and laser ablation. Substrate evaluations included measurement of dielectric constant and loss, thermal expansion, and mechanical hardness and toughness. In addition to their moderate dielectric constants, they were found to have satisfactory mechanical properties, except for the twinning tendency of LaGaO 3 . Lattice mismatch strains were calculated for orthorhombic BYCO films on a number of substrates. NdGaO 3 was found to have the best lattice match with BYCO, and is now available twin-free

  16. Electrical and magnetic properties of spherical SmFeO{sub 3} synthesized by aspartic acid assisted combustion method

    Energy Technology Data Exchange (ETDEWEB)

    Yuvaraj, Subramanian [Solid State Ionics and Energy Devices Laboratory, Department of Physics, Bharathiar University, Coimbatore 641 046 (India); Layek, Samar [Department of Physics, Indian Institute of Technology, Kanpur 208016 (India); Vidyavathy, S. Manisha [Department of Ceramic Technology, Anna University, Chennai 600 025 (India); Yuvaraj, Selvaraj [Solid State Ionics and Energy Devices Laboratory, Department of Physics, Bharathiar University, Coimbatore 641 046 (India); Meyrick, Danielle [School of Engineering and Information Technology, Murdoch University, South St. Murdoch, WA 6150 (Australia); Selvan, R. Kalai, E-mail: selvankram@buc.edu.in [Solid State Ionics and Energy Devices Laboratory, Department of Physics, Bharathiar University, Coimbatore 641 046 (India)

    2015-12-15

    Highlights: • SmFeO{sub 3} is synthesized by simple combustion method using aspartic acid as the fuel. • The particles are spherical in shape with the size ranges between 150 and 300 nm. • Cole–Cole plot infers the bulk conduction mechanism. • Room temperature VSM analysis reveal the weak ferromagnetic behaviour of SmFeO{sub 3}. • Mössbauer analysis elucidates the +3 oxidation state of Fe atoms. - Abstract: Samarium orthoferrite (SmFeO{sub 3}) is synthesized by a simple combustion method using aspartic acid as fuel. Phase purity and functional groups are analyzed via X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) analysis, which confirms the single phase formation of orthorhombic SmFeO{sub 3}. Approximately spherical particles with size range 150–300 nm is revealed by scanning electron microscope (SEM). The conductivity of the material is identified by the single semicircle obtained in the solid state impedance spectra at elevated temperatures. The calculated electrical conductivity increases with increasing temperature, inferring the semiconducting nature of SmFeO{sub 3}. A magnetic study at room temperature revealed weak ferromagnetic behaviour in SmFeO{sub 3} due to Dzyaloshinsky–Moriya antisymmetric exchange interaction mechanism. Mössbauer analysis confirmed the +3 oxidation state of iron and magnetic ordering of the sample at room temperature.

  17. Bulletin of Materials Science | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Polycrystalline sample of Ba3Sr2DyTi3V7O30 was prepared at 950°C using a high-temperature solid-state reaction technique. X-ray structural analysis indicated the formation of a single-phase orthorhombic structure with lattice parameters: = 12.2719 (39) Å, = 8.9715(39) Å and = 19.7812(39) Å. Microstructural study ...

  18. On the crystal structure of colloidally prepared CsPbBr3 quantum dots.

    Science.gov (United States)

    Cottingham, Patrick; Brutchey, Richard L

    2016-04-18

    Colloidally synthesized quantum dots of CsPbBr3 are highly promising for light-emitting applications. Previous reports based on benchtop diffraction conflict as to the crystal structure of CsPbBr3 quantum dots. We present X-ray diffraction and PDF analysis of X-ray total scattering data that indicate that the crystal structure is unequivocally orthorhombic (Pnma).

  19. Influence of oxygen stoichiometry on the structure and superconducting transition temperature of YBa 2Cu 3O x

    Science.gov (United States)

    Farneth, W. E.; Bordia, R. K.; McCarron, E. M.; Crawford, M. K.; Flippen, R. B.

    1988-06-01

    A detailed study of the superconducting properties and the crystal symmetry of YBa 2Cu 3O x as a function of oxygen content (x) is presented. We correlate the oxygen content, structure and superconducting transition temperature for YBa 2Cu 3O x (6topotactic intercalation/deintercalation of oxygen. It is shown that the orthorhombic to tetragonal phase transition coincides with a loss in superconductivity for samples prepared both by quenching from high temperature and samples prepared by deoxygenation at low temperature. For the orthorhombic phase, T c monotonically decreases as x goes from 7.0 to 6.4 along with a complementary decrease in the extent of orthorhombic distortion. The decrease in T c, however, is not uniform. For quenched samples it shows a plateau for x ˜ 6.75 to 6.55 and then a rather abrupt drop around x ˜ 6.5. Comparison of our data with the literature indicates that the dependence of superconducting properties and crystal structure on the oxygen content can be a complex function of sample processing history. Samples with the same oxygen content but prepared in different ways may have x-ray powder patterns that are indistinguishable, but significantly different electrical properties.

  20. Optical characteristics of BaGa2S4:Ho3+ and BaGa2Se4:Ho3+ single crystals

    International Nuclear Information System (INIS)

    Choe, Sung-Hyu; Jin, Moon-Seog; Kim, Wha-Tek

    2005-01-01

    BaGa 2 S 4 , BaGa 2 S 4 :Ho 3+ , BaGa 2 Se 4 , and BaGa 2 Se 4 :Ho 3+ single crystals were grown by using the chemical transport reaction method. The optical energy gaps of the single crystals were investigated in the temperature region from 11 K to 300 K. The temperature dependence of the optical energy gap was well fitted by the Varshni equation. Two broad emission bands were observed in the photoluminescence spectra of the single crystals. These bands were attributed to donor-acceptor pair recombinations. Sharp emission peaks were observed in the BaGa 2 S 4 :Ho 3+ and the BaGa 2 Se 4 :Ho 3+ single crystals and were assigned to radiation recombination between split Stark levels of Ho 3+ .

  1. Structural and light up-conversion luminescence properties of Er{sup 3+}-Yb{sup 3+}-W{sup 6+} substituted Bi{sub 4}Ti{sub 3}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Bokolia, Renuka, E-mail: renuka1274@gmail.com; Chauhan, Lalita; Sreenivas, K. [Department of Physics & Astrophysics, University of Delhi, Delhi-110007 (India); Rai, Vineet K. [Laser & Spectroscopy Laboratory, Department of Applied Physics, Indian School of Mines, Dhanbad 826 004, Jharkhand (India)

    2016-05-23

    The structural and light up-conversion (UC) luminescence properties of W{sup 6+} substituted Bi{sub 3.79}Er{sub 0.03}Yb{sub 0.18}Ti{sub 3-x}W{sub x}O{sub 12} (0 ≤ x ≤ 0.10) ceramics prepared by solid state reaction method have been investigated. X-ray diffraction (XRD) confirms the formation of single phase material with orthorhombic structure. A decrease in the lattice parameters and unit cell volume is observed with increasing W content. Strong UC luminescence at 527, 548 and 662 nm is seen under an excitation of 980 nm for an optimum W content (x = 0.06) and is attributed to the transitions {sup 2}H{sub 11/2} →{sup 4}I{sub 15/2}, {sup 4}S{sub 3/2} →{sup 4}I{sub 15/2} and {sup 4}F{sub 9/2} →{sup 4}I{sub 15/2} respectively. The improved UC luminescence is ascribed to the reduced defects such as oxygen vacancies and change in the crystal field around Er{sup 3+} ions due to B-site (Ti{sup 4+}) substitution with W{sup 6+} ions. Enhanced UC emission is observed for an optimum content of w{sup 6+} in the prepared composition Bi{sub 3.79}Er{sub 0.03}Yb{sub 0.18}Ti{sub 3-x}W{sub x}O{sub 12} for x = 0.06.

  2. International Conference on the Science and Technology of Zirconia (ZrO2IV) (4th) Held in Anaheim, California on Nov 1-3, 1989

    Science.gov (United States)

    1990-02-01

    niobia-zirconia powder from freshly precipitated hydrous zirconia and niobium- Different ceria stabilized TZP ceram- ammonium oxalate . Zirconia powders...is mol% Nb205 showed single orthorhombic phase an acid soluble Zr-Y-REE-Nb-Ta-sili- while this phase always coexisted with mono- cate occurring in a...C :1RCONIA, Chen-Feng Kao and Tsu-Meng BY HYDROTHERMAL PRECIPITATION METHOD, S. P Fueng, Dept of Chemical Engineering, Somiya*, Nishi-Tokyo Univ

  3. New nonlinear-laser properties of ferroelectric Nd3+:Ba2NaNb5O15 - cw stimulated emission (4F3/2 → 4I11/2 and 4F3/2 → 4I13/2 ), collinear and diffuse self-frequency doubling and summation

    International Nuclear Information System (INIS)

    Kaminskii, Alexandr A; Jaque, D; Garsia, Sole J; Capmany, J; Bagayev, S N; Ueda, Ken-ichi

    1999-01-01

    A new cw laser with self-frequency doubling and summation of 1-μm oscillation ( 4 F 3/2 → 4 I 11/2 ) was constructed on the basis of an orthorhombic Nd 3+ :Ba 2 NaNb 5 O 15 crystal. The 4 F 3/2 → 4 I 13/2 inter-Stark transition was used to excite cw 1.3-μm stimulated emission from this ferroelectric. (letters to the editor)

  4. Non-Resonant Magnetoelectric Energy Harvesting Utilizing Phase Transformation in Relaxor Ferroelectric Single Crystals

    Directory of Open Access Journals (Sweden)

    Peter Finkel

    2015-12-01

    Full Text Available Recent advances in phase transition transduction enabled the design of a non-resonant broadband mechanical energy harvester that is capable of delivering an energy density per cycle up to two orders of magnitude larger than resonant cantilever piezoelectric type generators. This was achieved in a [011] oriented and poled domain engineered relaxor ferroelectric single crystal, mechanically biased to a state just below the ferroelectric rhombohedral (FR-ferroelectric orthorhombic (FO phase transformation. Therefore, a small variation in an input parameter, e.g., electrical, mechanical, or thermal will generate a large output due to the significant polarization change associated with the transition. This idea was extended in the present work to design a non-resonant, multi-domain magnetoelectric composite hybrid harvester comprised of highly magnetostrictive alloy, [Fe81.4Ga18.6 (Galfenol or TbxDy1-xFe2 (Terfenol-D], and lead indium niobate–lead magnesium niobate–lead titanate (PIN-PMN-PT domain engineered relaxor ferroelectric single crystal. A small magnetic field applied to the coupled device causes the magnetostrictive element to expand, and the resulting stress forces the phase change in the relaxor ferroelectric single crystal. We have demonstrated high energy conversion in this magnetoelectric device by triggering the FR-FO transition in the single crystal by a small ac magnetic field in a broad frequency range that is important for multi-domain hybrid energy harvesting devices.

  5. Hydrothermal synthesis of hierarchical WO3 nanostructures for dye-sensitized solar cells

    International Nuclear Information System (INIS)

    Rashad, M.M.; Shalan, A.E.

    2014-01-01

    Hierarchical architectures consisting of one-dimensional (1D) nanostructures are of great interest for potential use in energy and environmental applications in recent years. In this work, hierarchical tungsten oxide (WO 3 ) has been synthesized via a facile hydrothermal route from ammonium metatungstate hydrate and implemented as photoelectrode for dye-sensitized solar cells. The urchin-like WO 3 micro-patterns are constructed by self-organized nanoscale length 1D building blocks, which are single crystalline in nature, grown along (001) direction and confirm an orthorhombic crystal phase. The obtained powders were investigated by XRD, SEM, TEM and UV-Vis Spectroscopy. The photovoltaic performance of dye-sensitized solar cells based on WO 3 photoanodes was investigated. With increasing the calcination temperature of the prepared nanopowders, the light-electricity conversion efficiency (η) was increased. The results were attributed to increase the crystallinity of the particles and ease of electron movement. The DSSC based on hierarchical WO 3 showed a short-circuit current, an open-circuit voltage, a fill factor, and a conversion efficiency of 4.241 mA/cm 2 , 0.656 V, 66.74, and 1.85 %, respectively. (orig.)

  6. Non-condensed (oxo)nitridosilicates: La{sub 3}-[SiN{sub 4}]F and the polymorph o-La{sub 3}-[SiN{sub 3}O]O

    Energy Technology Data Exchange (ETDEWEB)

    Durach, Dajana; Schnick, Wolfgang [Department of Chemistry, Chair in Inorganic Solid-State Chemistry, University of Munich (LMU) (Germany)

    2015-08-15

    The isotypic compounds La{sub 3}[SiN{sub 4}]F and La{sub 3}[SiN{sub 3}O]O were synthesized in a radio-frequency furnace at 1600 C. The crystal structures [Pnma (no. 62), Z = 4; La{sub 3}(SiN{sub 4})F: a = 9.970(3), b = 7.697(2), c = 6.897(2) Aa, V = 529.3(3) Aa{sup 3}; La{sub 3}(SiON{sub 3})O: a = 9.950(2), b = 7.6160(15), c = 6.9080(14) Aa, V = 523.48(18) Aa{sup 3}] were elucidated from single-crystal X-ray diffraction data and corroborated by Rietveld refinement, lattice-energy calculations (Madelung part of lattice energy, MAPLE) and Raman/FTIR spectroscopy. Both compounds are homeotypic with Na{sub 2}Pr[GeO{sub 4}]OH forming a network of vertex-sharing FLa{sub 6}/OLa{sub 6} octahedra, whose voids are filled with non-condensed SiN{sub 4}/SiN{sub 3}O tetrahedra. o-La{sub 3}[SiON{sub 3}]O is the orthorhombic polymorph of this compound, which probably represents the high-temperature modification, whereas the tetragonal polymorph t-La{sub 3}[SiON{sub 3}]O represents the low-temperature modification. While the space group of the t-polymorph [I4/mcm (no. 140)] differs from the new La{sub 3}[SiN{sub 4}]F and o-La{sub 3}[SiN{sub 3}O]O, the crystal structure contains the same linking pattern. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Ammonia Uptake and Release in the MnX2–NH3 (X = Cl, Br Systems and Structure of the Mn(NH3nX2 (n = 6, 2 Ammines

    Directory of Open Access Journals (Sweden)

    Duncan H. Gregory

    2012-04-01

    Full Text Available Hexa-ammine complexes, Mn(NH36X2 (X = Cl, Br, have been synthesized by ammoniation of the corresponding transition metal halide and characterized by Powder X-ray diffraction (PXRD and Raman spectroscopy. The hexa-ammine complexes are isostructural (Cubic, Fm-3m, Z = 4; a = 10.2742(6 Å and 10.527(1 Å for X = Cl, Br respectively. Temperature programmed desorption (TPD demonstrated that ammonia release from Mn(NH36X2 complexes occurred in three stages corresponding to the release of 4, 1 and 1 NH3 equivalents respectively. The chloride and bromide both exhibit a deammoniation onset temperature below 323 K. The di-ammoniates from the first desorption step were isolated during TPD measurements and their crystal structures determined by Rietveld refinement against PXRD data (X = Cl: orthorhombic Cmmm, a = 8.1991(9 Å, b = 8.2498(7 Å, c = 3.8212(4 Å, Z = 2; X = Br: orthorhombic Pbam, a = 6.0109(5 Å, b = 12.022(1 Å, c = 4.0230(2 Å, Z = 2.

  8. SINGLE-DOSE VERSUS 3-DAY PROPHYLAXIS WITH CIPROFLOXACIN IN TRANSURETHRAL SURGERY - A CLINICAL-TRIAL

    NARCIS (Netherlands)

    BIJL, W; JANKNEGT, RA

    1993-01-01

    in 235 patients who underwent transurethral surgery, perioperative oral ciprofloxacin prophylaxis was given as a single dose 500 mg versus a 3-day regimen. Out of 180 evaluable patients, 84 received a single dose and 96 received a 3-day course. In the single dose prophylaxis group there were 5

  9. Phonons of single quintuple Bi 2 Te 3 and Bi 2 Se 3 films and bulk materials

    KAUST Repository

    Cheng, Wei; Ren, Shang-Fen

    2011-01-01

    Phonons of single quintuple films of Bi2Te3 and Bi2Se3 and corresponding bulk materials are calculated in detail by MedeA (a trademark of Materials Design) and Vienna ab initio simulation package (VASP). The calculated results with and without spin-orbit couplings are compared, and the important roles that the spin-orbit coupling plays in these materials are discussed. A symmetry breaking caused by the anharmonic potentials around Bi atoms in the single quintuple films is identified and discussed. The observed Raman intensity features in Bi 2Te3 and Bi2Se3 quintuple films are explained. © 2011 American Physical Society.

  10. Phonons of single quintuple Bi 2 Te 3 and Bi 2 Se 3 films and bulk materials

    KAUST Repository

    Cheng, Wei

    2011-03-10

    Phonons of single quintuple films of Bi2Te3 and Bi2Se3 and corresponding bulk materials are calculated in detail by MedeA (a trademark of Materials Design) and Vienna ab initio simulation package (VASP). The calculated results with and without spin-orbit couplings are compared, and the important roles that the spin-orbit coupling plays in these materials are discussed. A symmetry breaking caused by the anharmonic potentials around Bi atoms in the single quintuple films is identified and discussed. The observed Raman intensity features in Bi 2Te3 and Bi2Se3 quintuple films are explained. © 2011 American Physical Society.

  11. Thermal expansion behavior of empressite, AgTe: A structural study by means of in situ high-temperature single-crystal X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Bindi, Luca [Museo di Storia Naturale, sez. di Mineralogia, Universita di Firenze, Via La Pira 4, I-50121 Firenze (Italy)], E-mail: luca.bindi@unifi.it

    2009-04-03

    The crystal structure of empressite, AgTe, a rare silver telluride, has been investigated by in situ X-ray single-crystal diffraction methods within the temperature range 298-463 K. AgTe remains orthorhombic, space group Pmnb (Pnma as standard), and shows only normal thermal expansion over the entire temperature range. The unit-cell parameters show a gradual increase with the increase of temperature. Slight adjustments in the geometry of Ag-tetrahedra and in the crystal-chemical environment of tellurium atoms occur in a continuous way without abrupt structural changes. The coefficients of thermal expansion along various axes are: {alpha}{sub a} = 1.5 x 10{sup -5} K{sup -1}, {alpha}{sub b} = 3.0 x 10{sup -5} K{sup -1}, {alpha}{sub c} = 2.2 x 10{sup -5} K{sup -1}, and the bulk thermal expansion coefficient {alpha}{sub V} is 5.4 x 10{sup -5} K{sup -1} for the temperature range 298-463 K.

  12. Electron paramagnetic resonance of gamma irradiated (CH3)3NHClO4 and CH3NH3ClO4 single crystals

    International Nuclear Information System (INIS)

    Yavuz, Metin; Koeksal, Fevzi

    1999-01-01

    Gamma irradiation damage centers in (CH 3 ) 3 NHClO 4 and CH 3 NH 3 ClO 4 single crystals have been investigated at room temperature by the electron paramagnetic resonance (EPR) technique. It has been found that γ-irradiation produces the (CH 3 ) 3 N + radical in the first, and NH + 3 and ClO 3 radicals in the second compound. The EPR parameters of the observed radicals have been determined and discussed

  13. Synthesis and Physical Properties of the Oxofluoride Cu2(SeO3)F2.

    Science.gov (United States)

    Mitoudi-Vagourdi, Eleni; Papawassiliou, Wassilios; Müllner, Silvia; Jaworski, Aleksander; Pell, Andrew J; Lemmens, Peter; Kremer, Reinhard K; Johnsson, Mats

    2018-04-16

    Single crystals of the new compound Cu 2 (SeO 3 )F 2 were successfully synthesized via a hydrothermal method, and the crystal structure was determined from single-crystal X-ray diffraction data. The compound crystallizes in the orthorhombic space group Pnma with the unit cell parameters a = 7.066(4) Å, b = 9.590(4) Å, and c = 5.563(3) Å. Cu 2 (SeO 3 )F 2 is isostructural with the previously described compounds Co 2 TeO 3 F 2 and CoSeO 3 F 2 . The crystal structure comprises a framework of corner- and edge-sharing distorted [CuO 3 F 3 ] octahedra, within which [SeO 3 ] trigonal pyramids are present in voids and are connected to [CuO 3 F 3 ] octahedra by corner sharing. The presence of a single local environment in both the 19 F and 77 Se solid-state MAS NMR spectra supports the hypothesis that O and F do not mix at the same crystallographic positions. Also the specific phonon modes observed with Raman scattering support the coordination around the cations. At high temperatures the magnetic susceptibility follows the Curie-Weiss law with Curie temperature of Θ = -173(2) K and an effective magnetic moment of μ eff ∼ 2.2 μ B . Antiferromagnetic ordering below ∼44 K is indicated by a peak in the magnetic susceptibility. A second though smaller peak at ∼16 K is tentatively ascribed to a magnetic reorientation transition. Both transitions are also confirmed by heat capacity measurements. Raman scattering experiments propose a structural phase instability in the temperature range 6-50 K based on phonon anomalies. Further changes in the Raman shift of modes at ∼46 K and ∼16 K arise from transitions of the magnetic lattice in accordance with the susceptibility and heat capacity measurements.

  14. Piezoelectric properties and diffusion phase transition around PPT of La-doped (Na{sub 0.52}K{sub 0.44}Li{sub 0.04}) Nb{sub 0.8}Ta{sub 0.2}O{sub 3} lead-free piezoelectric ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Wenlong, E-mail: yangwenlong1983@163.com; Wang, Li; Li, Haidong; Han, Junsheng; Xiu, Hanjiang; Zhou, Zhongxiang

    2016-10-01

    Lead-free ceramics (Na{sub 0.52}K{sub 0.44}Li{sub 0.04}){sub 1−3x}La{sub x}Nb{sub 0.8}Ta{sub 0.2}O{sub 3} (KNLNT-Lax, x=0.00, 0.25, 0.5, 0.75, 1.00, 1.25 mol%) as non-polluting materials were prepared by solid state reaction method. The structure, piezoelectric proprieties and temperature stability of KNLNT ceramic with different La doping concentrations were investigated. The results show a transition from orthorhombic-tetragonal mix phase to tetragonal single phase with the variation of La{sup 3+} concentrations. The SEM micrographs of surface and fractured surface show a dense microstructure with few micropores. The La-doped KNLTN ceramic will be an alternative candidate contributes to excellent piezoelectric properties, which are found in the 0.75 mol% La-doped KNLNT ceramics, with d{sub 33}=215pC/N, k{sub p}=42.8%and Q{sub m}=89. It has been remarkably improved that the temperature stability of KNLTN-Lax piezoelectric properties at room temperature, and the dielectric relaxation can be observed obviously. The mechanism of La doping was analyzed in terms of valence compensation and polymorphic phase transition (PPT) diffusion. The orthorhombic-tetragonal phase transition around room temperature and the relaxation transition were considered contributing to the excellent piezoelectric performance and improved temperature stability of La{sup 3+}-doped KNLTN.

  15. Theoretical investigations on the defect structures and spin Hamiltonian parameters for various orthorhombic Rh{sup 2+} centres in KTiOPO{sub 4} and KTiOAsO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Chang-Chun, E-mail: ccding626@163.com; Wu, Shao-Yi, E-mail: wushaoyi@uestc.edu.cn; Zhang, Li-Juan; Li, Guo-Liang; Zhang, Zhi-Hong

    2015-12-15

    The defect structures and spin Hamiltonian parameters (SHPs) for three Rh{sup 2+} centres (denoted C{sub 1} in KTiOAsO{sub 4} and C{sub 2} and C{sub 3} in KTiOPO{sub 4}) are theoretically investigated by utilising the perturbation formulae for a 4d{sup 7} ion under orthorhombically (D{sub 2h}) elongated octahedra. The defect structures are characterized by the axial elongation ratios of 4.91%, 4.93% and 4.90% along the Z axis and the planar bond length variation ratios of 0.05%, 0.01% and 0.04% for centres C{sub 1}, C{sub 2} and C{sub 3}, respectively, owing to the Jahn–Teller effect. The nearly identical moderate axial elongation ratios and the slightly different tiny planar bond length variation ratios may suitably account for the comparable moderate axial g anisotropies ∆g (≈0.6087, 0.6124 and 0.6067) and the slightly dissimilar tiny perpendicular g anisotropies δg (≈0.0649, 0.0097 and 0.0509) of the three centres, respectively. All centres demonstrate similar strong crystal-field interactions and moderate covalence arising from the comparable short impurity-ligand distances.

  16. First principles study on structural, lattice dynamical and thermal properties of BaCeO3

    Science.gov (United States)

    Zhang, Qingping; Ding, Jinwen; He, Min

    2017-09-01

    BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

  17. Large rotating magnetocaloric effect in ErAlO3 single crystal

    Directory of Open Access Journals (Sweden)

    X. Q. Zhang

    2017-05-01

    Full Text Available Magnetic and magnetocaloric properties of ErAlO3 single crystal were investigated. Magnetization of ErAlO3 shows obvious anisotropy when magnetic field is applied along the a, b and c axes, which leads to large anisotropic magnetic entropy change. In particular, large rotating field entropy change from the b to c axis within the bc plane is obtained and reaches 9.7 J/kg K at 14 K in a field of 5 T. This suggests the possibility of using ErAlO3 single crystal for magnetic refrigerators by rotating its magnetization vector rather than moving it in and out of the magnet.

  18. Synthesis, crystal structure and properties of a new lead fluoride borate, Pb{sub 3}OBO{sub 3}F

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Wenwu [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Pan, Shilie, E-mail: slpan@ms.xjb.ac.cn [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Dong, Xiaoyu [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Li, Junjie; Tian, Xuelin; Fan, Xiaoyun [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Chen, Zhaohui [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Physical and Chemical Detecting Center, Xinjiang University, Urumqi 830046 (China); Zhang, Fangfang [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China)

    2012-04-15

    Graphical abstract: The structure of Pb{sub 3}OBO{sub 3}F consists of two distortional Pb-centered tetrahedra and BO{sub 3} triangles which are all symmetrical with each other respectively in the gestalt structure to the extent that the Pb{sub 3}OBO{sub 3}F compound crystallizes in the symmetrical space group. Highlights: Black-Right-Pointing-Pointer Pb{sub 3}OBO{sub 3}F has been grown from PbO-PbF{sub 2}-B{sub 2}O{sub 3} system for the first time. Black-Right-Pointing-Pointer It crystallizes in the orthorhombic system, space group Pbcm. Black-Right-Pointing-Pointer Pb{sub 3}OBO{sub 3}F consists of Pb(1)O{sub 3}F tetrahedra, Pb(2)O{sub 4} tetrahedra and BO{sub 3} triangles. -- Abstract: A new compound, Pb{sub 3}OBO{sub 3}F, has been grown by the high temperature solution method from the PbO-PbF{sub 2}-B{sub 2}O{sub 3} system. It crystallizes in the orthorhombic system, space group Pbcm with unit-cell parameters a = 7.6313(14) Angstrom-Sign , b = 6.5229(12) Angstrom-Sign , c = 11.906(2) Angstrom-Sign , Z = 4, volume = 592.66(19) Angstrom-Sign {sup 3}. The structure of the compound is solved by the direct methods and refined to R{sub 1} = 0.0528 and wR{sub 2} = 0.1400. Pb{sub 3}OBO{sub 3}F consists of Pb(1)O{sub 3}F tetrahedra, Pb(2)O{sub 4} tetrahedra and BO{sub 3} triangles which build up the symmetrical chains extended along the c-axis. The powder X-ray diffraction pattern of the Pb{sub 3}OBO{sub 3}F has been measured. Functional groups presented in the sample were identified by Fourier transform infrared spectrum.

  19. Weak link behaviour in YBa2Cu3O7-δ system studied by a site percolation model

    International Nuclear Information System (INIS)

    Arulgnanam, A.; Balasubramanian, A.

    1992-01-01

    The superconductivity in the YBaCuO system can be explained in terms of the superconducting percolation of 90 K orthorhombic microdomain. Kubo et al. have studied the percolation behaviour of the 123 system and estimated the total critical oxygen occupancy P c to be 0.75 for the orthorhombic I structure using at 150x180 lattice model. In this paper, we report our work on the percolative behaviour of the 123 system, using a Monte Carlo method. We have studied the effect on P c of increasing the lattice dimension up to 500x500. For P c ≤0.60 no percolative behaviour was observed, suggesting the tetragonal phase. Few times percolation was observed for 0.60≤P≤0.65 indicating the phase transformation from tetragonal to orthorhombic. For 0.65≤P≤0.77 (or 0.230≤δ≤0.35) weak percolative behaviour was observed suggesting the formation of orthorhombic II structure, which is in good agreement with the value observed by Cava et al. For 0.77≤P≤1.0 strong percolation was exhibited indicating the formation of orthorhombic I phase. We have explained the weak link region observed for 0.60≤P≤0.77. We estimated the total critical oxygen occupancy P c =0.766 for an orthorhombic I structure for the lattice. (orig.)

  20. Small atomic displacements in the molybdenophosphates AMo2P3O12 (A = K, Rb, Tl)

    International Nuclear Information System (INIS)

    Leclaire, A.; Raveau, B.

    1988-01-01

    KMo 2 P 3 O 12 , M r = 515.90, orthorhombic, Pbnm, a = 17.6398(14), b = 9.1761(4), c = 12.3000(8) A, V = 1990.9(4) A 3 , Z=8, D x = 3.44 Mg m -3 , λ(Mo Kα) = 0.71069 A, μ = 3.42 mm -1 , F(000) = 1952. T = 294 K, R = 0.028 for 2123 reflections. RbMo 2 P 3 O 12 , M r = 562.26, orthorhombic, Pbcm, a = 8.8314(8), b = 9.2368(7), c = 12.3051(9) A, V = 1003.8(4) A 3 , Z=4, D x = 3.72 Mg m -3 , λ(Mo Kα) = 0.71069 A, μ = 8.08 mm -1 , F(000) = 1048, T = 294 K, R = 0.044 for 2073 reflections. The Mo 2 P 3 O 12 frameworks of the K, Rb and Tl compounds are almost the same. The main difference is in the position of the alkaline-earth ions in the tunnels, which induces, in the potassium compound, a superstructure along a. The alkaline-earth ions are slightly displaced as their size decreases in order that the A-O distances may agree with the sum of the ionic radii. (orig.)

  1. Dielectric properties of (K0.5Na0.5)NbO3-(Bi0.5Li0.5)ZrO3 lead-free ceramics as high-temperature ceramic capacitors

    Science.gov (United States)

    Yan, Tianxiang; Han, Feifei; Ren, Shaokai; Ma, Xing; Fang, Liang; Liu, Laijun; Kuang, Xiaojun; Elouadi, Brahim

    2018-04-01

    (1 - x)K0.5Na0.5NbO3- x(Bi0.5Li0.5)ZrO3 (labeled as (1 - x)KNN- xBLZ) lead-free ceramics were fabricated by a solid-state reaction method. A research was conducted on the effects of BLZ content on structure, dielectric properties and relaxation behavior of KNN ceramics. By combining the X-ray diffraction patterns with the temperature dependence of dielectric properties, an orthorhombic-tetragonal phase coexistence was identified for x = 0.03, a tetragonal phase was determined for x = 0.05, and a single rhombohedral structure occurred at x = 0.08. The 0.92KNN-0.08BLZ ceramic exhibits a high and stable permittivity ( 1317, ± 15% variation) from 55 to 445 °C and low dielectric loss (≤ 6%) from 120 to 400 °C, which is hugely attractive for high-temperature capacitors. Activation energies of both high-temperature dielectric relaxation and dc conductivity first increase and then decline with the increase of BLZ, which might be attributed to the lattice distortion and concentration of oxygen vacancies.

  2. Simple and Efficient One-Pot Synthesis, Spectroscopic Characterization and Crystal Structure of Methyl 5-(4-Chlorobenzoyloxy-1-phenyl-1H-pyrazole-3-carboxylate

    Directory of Open Access Journals (Sweden)

    Imtiaz Khan

    2012-07-01

    Full Text Available A facile one-pot synthesis of methyl 5-(4-chlorobenzoyloxy-1-phenyl-1H-pyrazole-3-carboxylate (4 is described. The title compound was efficiently synthesized by the reaction of phenyl hydrazine, dimethyl acetylenedicarboxylate and 4-chlorobenzoyl chloride in dichloromethane under reflux in good yield. The structure of the target compound was deduced by modern spectroscopic and analytical techniques and unequivocally confirmed by a single crystal X-ray diffraction analysis. The crystal of the title compound belongs to orthorhombic system, space group P 21 21 21 with cell parameters a = 6.6491(3 Å, b = 7.9627(6 Å, c = 30.621(5 Å, α = β = γ = 90° and Z = 4. The crystal packing of the compound (4 is stabilized by an offset π-stacking between the planar benzoyl-substituted diazole moieties.

  3. Zeta potential study of Sb2S3 nanoparticles synthesized by a facile polyol method in various surfactants

    Science.gov (United States)

    Saxena, Monika; Okram, Gunadhor Singh

    2018-05-01

    In the present work, we report the successful synthesis of stibnite Sb2S3 nanoparticles (NPs) by a facile polyol method using various surfactant. The structural and optical properties were investigated by X-ray diffraction (XRD), Raman spectroscopy and Zeta potential. Rietveld refinement of XRD data confirms the single phase orthorhombic crystal structure of stibnite Sb2S3. Presence of six obvious Raman modes further confirmed their stoichiometric formation. Effect of different surfactants on the surface charge of Sb2S3 NPs was studied using Zeta potential measurement in deionized water at different pH values. They reveal that these NPs are more stable when it was synthesized in presence of EDTA than that of CTAB or without surfactant samples with high zeta potential. The isoelectronic point was found at pH = 6.4 for pure sample, 3.5 and 7.2 for CTAB and not found for EDTA Sb2S3 samples. This information can be useful for many industrial applications like pharmaceuticals, ceramics, waste water treatment and medicines.

  4. [O{sub 2}Pb{sub 3}]{sub 2}(BO{sub 3})Br. An oxidoborate oxide bromide with the {sub ∞}{sup 1}[O{sub 2}Pb{sub 3}] double chains based on edge-sharing OPb{sub 4} tetrahedra

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Lingyun [College of Chemistry and Environmental Science, Hebei University, Baoding (China); Biology and Chemistry Department, Baoding University (China); Yang, Jiao; Shen, Shigang; Liu, Zhenzhen; Sun, Sufang [College of Chemistry and Environmental Science, Hebei University, Baoding (China); Chen, Xiaojing [Biology and Chemistry Department, Baoding University (China)

    2017-04-04

    Through extensive research on the PbO / PbBr{sub 2} / B{sub 2}O{sub 3} system, a new single crystal of yellow lead-containing oxyborate bromine, [O{sub 2}Pb{sub 3}]{sub 2}(BO{sub 3})Br, was grown from the melt. It crystallizes in the centrosymmetric space group Cmcm (no. 63) of the orthorhombic system with the following unit cell dimensions: a = 9.5748(8) Aa, b = 20.841(2) Aa, c = 5.7696(5) Aa, and Z = 4. The whole structure is characterized by an infinite one-dimensional (1D) {sub ∞}{sup 1}[O{sub 2}Pb{sub 3}] double chain, which is based on the OPb{sub 4} oxocentered tetrahedra and considered as the derivative of the continuous sheet of OPb{sub 4} tetrahedra from the tetragonal modification of α-PbO. The 1D {sub ∞}{sup 1}[O{sub 2}Pb{sub 3}] double chains are further bridged by the BO{sub 3} units through common oxygen atoms to form two-dimensional (2D) {sub ∞}{sup 1}[(O{sub 2}Pb{sub 3})(BO{sub 3})] layers, with Br atoms situated between the layers. IR spectroscopy, UV/Vis/NIR diffuse reflectance spectroscopy, and thermal analysis were also performed on the reported material. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions.

    Science.gov (United States)

    Zhao, Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

    2011-11-16

    The structural evolution of orthorhombic CaTiO3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors--the elastic properties, the crystal orientation and the pressure medium--have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO3, the other two factors become relatively insignificant.

  6. High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions

    International Nuclear Information System (INIS)

    Zhao Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

    2011-01-01

    The structural evolution of orthorhombic CaTiO 3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO 6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO 6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO 3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors-the elastic properties, the crystal orientation and the pressure medium-have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO 3 , the other two factors become relatively insignificant. (paper)

  7. A 3D Reconstruction Strategy of Vehicle Outline Based on Single-Pass Single-Polarization CSAR Data.

    Science.gov (United States)

    Leping Chen; Daoxiang An; Xiaotao Huang; Zhimin Zhou

    2017-11-01

    In the last few years, interest in circular synthetic aperture radar (CSAR) acquisitions has arisen as a consequence of the potential achievement of 3D reconstructions over 360° azimuth angle variation. In real-world scenarios, full 3D reconstructions of arbitrary targets need multi-pass data, which makes the processing complex, money-consuming, and time expending. In this paper, we propose a processing strategy for the 3D reconstruction of vehicle, which can avoid using multi-pass data by introducing a priori information of vehicle's shape. Besides, the proposed strategy just needs the single-pass single-polarization CSAR data to perform vehicle's 3D reconstruction, which makes the processing much more economic and efficient. First, an analysis of the distribution of attributed scattering centers from vehicle facet model is presented. And the analysis results show that a smooth and continuous basic outline of vehicle could be extracted from the peak curve of a noncoherent processing image. Second, the 3D location of vehicle roofline is inferred from layover with empirical insets of the basic outline. At last, the basic line and roofline of the vehicle are used to estimate the vehicle's 3D information and constitute the vehicle's 3D outline. The simulated and measured data processing results prove the correctness and effectiveness of our proposed strategy.

  8. Single Day Construction of Multigene Circuits with 3G Assembly.

    Science.gov (United States)

    Halleran, Andrew D; Swaminathan, Anandh; Murray, Richard M

    2018-05-18

    The ability to rapidly design, build, and test prototypes is of key importance to every engineering discipline. DNA assembly often serves as a rate limiting step of the prototyping cycle for synthetic biology. Recently developed DNA assembly methods such as isothermal assembly and type IIS restriction enzyme systems take different approaches to accelerate DNA construction. We introduce a hybrid method, Golden Gate-Gibson (3G), that takes advantage of modular part libraries introduced by type IIS restriction enzyme systems and isothermal assembly's ability to build large DNA constructs in single pot reactions. Our method is highly efficient and rapid, facilitating construction of entire multigene circuits in a single day. Additionally, 3G allows generation of variant libraries enabling efficient screening of different possible circuit constructions. We characterize the efficiency and accuracy of 3G assembly for various construct sizes, and demonstrate 3G by characterizing variants of an inducible cell-lysis circuit.

  9. X-ray diffraction analysis of the phase transition orthorhombic-tetragonal in Y(1-x)Ca(x)Ba2Cu3O(7) superconductors dependent on the oxygen pressure at 500 and 600deg C. Etude de la transition orthorhombique-tetragonale dans les supraconducteurs Y sub 1-x Ca sub x Ba sub 2 Cu sub 3 O sub z par diffraction des rayons X en fonction de la pression d'oxygene a 500 et 600deg C

    Energy Technology Data Exchange (ETDEWEB)

    Touzelin, B [Lab. C.N.S., Chimie Generale, Univ. Paris 11, 91 - Orsay (France)

    1991-04-15

    The oxygen partial pressures and the oxygen composition z dependence of the lattice parameters of Y{sub 1-x}Ca{sub x}Ba{sub 2}Cu{sub 3}O{sub z} have been investigated by X-ray diffraction at 500 and 600deg C for 10%, 20% and 30% calcium content. The coexistence of the orthorhombic and tetragonal phases is observed in an oxygen composition range which decreases with increasing calcium content. The tetragonal phase occurs alone at the same oxygen content: z=6.745 in a temperature range of approximately 100deg C whatever the calcium content. Its structural transition will be first order with no second order at all, as undoped 1-2-3. Lastly it is noticed that the superconductivity is independent of the structural O-T transition. (orig.).

  10. Lattice effects in HoVo3 single crystal

    International Nuclear Information System (INIS)

    Sikora, M.; Marquina, C.; Ibarra, M.R.; Nugroho, A.A.; Palstra, T.T.M.

    2007-01-01

    We report the study of lattice effects in the Mott insulator HoVO 3 performed by means of linear thermal expansion on a single crystal in the temperature range 10-290 K. The holmium orthovanadate HoVO 3 reveals gradual orbital ordering (OO) below T OO =200 K and orders antiferromagnetically at T N =113 K. A first-order structural phase transition takes place at T S ∼38 K, which is probably accompanied by change of the OO type and hence the type of antiferromagnetic spin ordering

  11. Growth and characterization of Sm3+ doped cerium oxalate single crystals

    Directory of Open Access Journals (Sweden)

    Minu Mary C

    2016-07-01

    Full Text Available Single crystals of Sm3+ doped cerium oxalate decahydrate were synthesized using single diffusion gel technique and the conditions influencing the size, morphology, nucleation density and quality of the crystals were optimized. Highly transparent single crystals of average size 3 mm × 2 mm × 1 mm with well-defined hexagonal morphology were grown during a time period of two weeks. X-ray powder diffraction analysis revealed that the grown crystals crystallize in the monoclinic system with space group P21/c as identical with the pure cerium oxalate. The various functional groups of the oxalate ligand and the water of crystallization were identified by Fourier transform infrared spectroscopy. The photoluminescence spectrum of the Sm3+ doped cerium oxalate indicated that the Sm3+ ions are optically active in the cerium oxalate matrix. The crystal has a strong and efficient orange red emission with a wavelength peak at 595 nm and hence can be effectively used for optical amplification. Microhardness measurements of the crystal revealed that they belong to the soft material category.

  12. Hydrothermal synthesis of hierarchical WO{sub 3} nanostructures for dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Rashad, M.M. [Central Metallurgical Research and Development Institute (CMRDI), Helwan, P.O. Box 87, Cairo (Egypt); Shalan, A.E. [Central Metallurgical Research and Development Institute (CMRDI), Helwan, P.O. Box 87, Cairo (Egypt); Friedrich-Alexander-University of Erlangen-Nuremberg, Institute of Materials for Electronics and Energy Technology (i-MEET), Erlangen (Germany)

    2014-08-15

    Hierarchical architectures consisting of one-dimensional (1D) nanostructures are of great interest for potential use in energy and environmental applications in recent years. In this work, hierarchical tungsten oxide (WO{sub 3}) has been synthesized via a facile hydrothermal route from ammonium metatungstate hydrate and implemented as photoelectrode for dye-sensitized solar cells. The urchin-like WO{sub 3} micro-patterns are constructed by self-organized nanoscale length 1D building blocks, which are single crystalline in nature, grown along (001) direction and confirm an orthorhombic crystal phase. The obtained powders were investigated by XRD, SEM, TEM and UV-Vis Spectroscopy. The photovoltaic performance of dye-sensitized solar cells based on WO{sub 3} photoanodes was investigated. With increasing the calcination temperature of the prepared nanopowders, the light-electricity conversion efficiency (η) was increased. The results were attributed to increase the crystallinity of the particles and ease of electron movement. The DSSC based on hierarchical WO{sub 3} showed a short-circuit current, an open-circuit voltage, a fill factor, and a conversion efficiency of 4.241 mA/cm{sup 2}, 0.656 V, 66.74, and 1.85 %, respectively. (orig.)

  13. Lead zirconate (PbZrO3 embedded in natural rubber as electroactive elastomer composites

    Directory of Open Access Journals (Sweden)

    Anuvat Sirivat

    2014-11-01

    Full Text Available Perovskite lead zirconate (PbZrO3 was synthesized in an orthorhombic form at a temperature below the Curie temperature, TC. The orthorhombic form is a noncentrosymmetric structure which is capable of spontaneous polarization. Fourier transform infrared (FTIR spectra and X-ray diffraction (XRD patterns confirm the successful synthesis of the lead zirconate; and scanning electron microscopy (SEM micrographs indicate that PbZrO3 particles are moderately dispersed in the natural rubber (NR matrix. Without an electrical field, the particles merely act as a ferroelectric filler, which can absorb and store additional stress. Under an electrical field, particle-induced dipole moments are generated, leading to interparticle interaction and a substantial increase in the storage modulus. At a small amount of lead zirconate particulates present in the natural rubber matrix, at a volume fraction of 0.007306, the electrical conductivity increases dramatically by nearly two orders of magnitude at the electrical frequency of 500 kHz.

  14. Single event monitoring system based on Java 3D and XML data binding

    International Nuclear Information System (INIS)

    Wang Liang; Chinese Academy of Sciences, Beijing; Zhu Kejun; Zhao Jingwei

    2007-01-01

    Online single event monitoring is important to BESIII DAQ System. Java3D is extension of Java Language in 3D technology, XML data binding is more efficient to handle XML document than SAX and DOM. This paper mainly introduce the implementation of BESIII single event monitoring system with Java3D and XML data binding, and interface for track fitting software with JNI technology. (authors)

  15. Evaluation of structure, dielectric and electrical properties of (Li/Ta/Sb modified (Na, K NbO3 lead-free ceramics with excess Na concentration

    Directory of Open Access Journals (Sweden)

    Md. Kashif Shamim

    2017-12-01

    Full Text Available Polycrystalline perovskite structured (Li0.04 (Na0.54+x K0.460.96 (Nb0.81Ta0.15 Sb0.04 O3 ceramics with x=0.00, 0.005 and 0.01 mole excess Na concentration were prepared by solid state sintering method. The present study relates the role of excess Na addition with the stoichiometry, density, structure, dielectric and ferroelectric properties of the samples. X-ray diffraction (XRD pattern exhibits single phase orthorhombic structure. The characteristic Raman modes were observed due to translational modes of cations and vibrational modes of NbO6 octahedra and no structural phase transition were observed. This confirms the formation of single phase perovskite structure and is consistent with XRD results. The dielectric permittivity increases about two times, while dielectric loss decreases by four times for x=0.01 composition. The electrical measurements carried by Complex Impedance spectroscopic analysis suggest negative temperature coefficient of resistance (NTCR behavior.

  16. van der Waals epitaxy of SnS film on single crystal graphene buffer layer on amorphous SiO2/Si

    Science.gov (United States)

    Xiang, Yu; Yang, Yunbo; Guo, Fawen; Sun, Xin; Lu, Zonghuan; Mohanty, Dibyajyoti; Bhat, Ishwara; Washington, Morris; Lu, Toh-Ming; Wang, Gwo-Ching

    2018-03-01

    Conventional hetero-epitaxial films are typically grown on lattice and symmetry matched single crystal substrates. We demonstrated the epitaxial growth of orthorhombic SnS film (∼500 nm thick) on single crystal, monolayer graphene that was transferred on the amorphous SiO2/Si substrate. Using X-ray pole figure analysis we examined the structure, quality and epitaxy relationship of the SnS film grown on the single crystal graphene and compared it with the SnS film grown on commercial polycrystalline graphene. We showed that the SnS films grown on both single crystal and polycrystalline graphene have two sets of orientation domains. However, the crystallinity and grain size of the SnS film improve when grown on the single crystal graphene. Reflection high-energy electron diffraction measurements show that the near surface texture has more phases as compared with that of the entire film. The surface texture of a film will influence the growth and quality of film grown on top of it as well as the interface formed. Our result offers an alternative approach to grow a hetero-epitaxial film on an amorphous substrate through a single crystal graphene buffer layer. This strategy of growing high quality epitaxial thin film has potential applications in optoelectronics.

  17. Results from the first single cell Nb3Sn cavity coatings at JLab

    Energy Technology Data Exchange (ETDEWEB)

    Eremeev, Grigory [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2015-09-01

    Nb3Sn is a promising superconducting material for SRF applications and has the potential to exceed the limitations of niobium. We have used the recently commissioned Nb3Sn coating system to investigate Nb3Sn coatings on several single cell cavities by applying the same coating procedure on several different single cells with different history and pre-coating surface preparation. We report on our findings with four 1.5 GHz CEBAF-shape single cell and one 1.3 GHz ILC-shape single cavities that were coated, inspected, and tested.

  18. Bi{sub 2}O{sub 3}–CuO–P{sub 2}O{sub 5} system: Two novel compounds built from the intergrowths oxocentered polycationic 1D-ribbons

    Energy Technology Data Exchange (ETDEWEB)

    Colmont, Marie, E-mail: marie.colmont@ensc-lille.fr [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France); Endara, Diana; Aliev, Almaz [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France); Terryn, Christine [Plateforme Imagerie Cellulaire et Tissulaire, 51 Rue Cognacq-Jay, 51100 Reims (France); Huvé, Marielle; Mentré, Olivier [Universite Lille 1, Universite Lille Nord France, ENSCL, CNRS, UCCS, UMR 8181, F-59652 Villeneuve d' Ascq (France)

    2013-07-15

    Single crystals of two novel bismuth copper oxyphosphates were grown from a unique melt. They have been structurally characterized by means of single crystal X-Ray Diffraction (XRD). Bi{sub 29.4}Cu{sub 9.29}O{sub 32}(PO{sub 4}){sub 16}Cu{sub 2.63} (1) is orthorhombic, space group Pca2{sub 1}, a=33.0549(2)A, b=11.6991(4)A and c=5.2902(2)A, R{sub 1}=0.059 and wR{sub 2}=0.061. Bi{sub 37.2}Cu{sub 18.8}O{sub 44}(PO{sub 4}){sub 24}Cu{sub 5} (2) is orthorhombic, space group Pna2{sub 1}, a=11.6010(3)A, b=47.4384(5)A and c=5.267(2)A, R{sub 1}=0.0940 and wR{sub 2}=0.0981. Both compounds are formed of similar 1D building units (BUs) organized into two different 3D regular intergrowths mediated by phosphate groups. Here, the so-called 1D-BUs are infinite ribbons formed by edge-sharing O(Bi,M){sub 4} tetrahedra with n=4 and n=3 tetrahedra-wide units. Both compounds were analyzed from the viewpoint of their relationship with the parent δ-Bi{sub 2}O{sub 3} fluorite-like structure, where phosphorus atoms substitutes for some Bi sites. A non-exhaustive review of the related structural types is given. We have checked by second harmonic generacy (SHG) microscopy that the two non-centrosymmetric structures (despite polar subunits) lead to SHG before the samples are irreversibly damaged. - Graphical abstract: This paper reports the crystal structure of two new bismuth oxophosphate compounds. Both are built on the association of n=3 and 4 building unit ribbons surrounded by isolated PO4 tetrahedra and tunnels hosting Cu{sup 2+} cations. They come in addition to the numerous Bi-based compounds already pointed out. Once more, this is the proof of the richness of this crystal system. - Highlights: • Two new bismuth oxophosphates were synthesized. • Crystal structure were solved thanks to single crystal X-Ray diffraction. • They show two different associations of n=3 and 4 ribbons built on [O,(Bi,M){sub 4}] tetrahedral sharing edges and surrounded by isolated PO4 groups. • SHG

  19. Anisotropic carrier mobility in single- and bi-layer C3N sheets

    Science.gov (United States)

    Wang, Xueyan; Li, Qingfang; Wang, Haifeng; Gao, Yan; Hou, Juan; Shao, Jianxin

    2018-05-01

    Based on the density functional theory combined with the Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the carrier mobility of single- and bi-layer newly fabricated 2D carbon nitrides C3N. Although C3N sheets possess graphene-like planar hexagonal structure, the calculated carrier mobility is remarkably anisotropic, which is found mainly induced by the anisotropic effective masses and deformation potential constants. Importantly, we find that both the electron and hole mobilities are considerable high, for example, the hole mobility along the armchair direction of single-layer C3N sheets can arrive as high as 1.08 ×104 cm2 V-1 s-1, greatly larger than that of C2N-h2D and many other typical 2D materials. Owing to the high and anisotropic carrier mobility and appropriate band gap, single- and bi-layer semiconducting C3N sheets may have great potential applications in high performance electronic and optoelectronic devices.

  20. Effects of Nb impurity on orthorhombic PbZrO{sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Rivera, Richard; Stashans, Arvids [Grupo de FisicoquImica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)], E-mail: arvids@utpl.edu.ec

    2008-10-15

    A study of Nb doping in lead zirconate (PbZrO{sub 3}) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations.

  1. A model for the “quasi” 60 K plateau in the YBa2Cu3O6+x high-Tc compound

    International Nuclear Information System (INIS)

    Matic, V.M.; Lazarov, N.Dj.; Milic, M.

    2013-01-01

    Highlights: ► A theoretical model for the chain-to-plane charge transfer process in YBCO has been expounded. ► Explained how the critical chain length parameter influences the behaviour of p(x) and T c (x) characteristics. ► The origin of the classic (horizontal) 60 K plateau in T c (x) is explained. ► The “quasi” 60 K plateau is explained in terms of increased orthorhombicity in recently produced YBCO samples. - Abstract: The 60 K plateau of the YBa 2 Cu 3 O 6+x high-T c superconducting compound has traditionally been known as a horizontal section in its T c (x) characteristics within which the critical temperature maintains at a constant level T c ≈ 60 K. However, recent experiments on a series of high quality single crystals samples of the YBa 2 Cu 3 O 6+x compound (produced by improved techniques of sample preparation) have shown the 60 K plateau does not manifest itself anymore as a horizontal section of the T c (x), but emerges as a section over which T c (x) keeps on continuously rising (the “quasi” 60 K plateau). Here we propose a theoretical model that explains how the classical (horizontal) 60 K plateau naturally evolves into the “quasi” 60 K plateau, due to the improved orthorhombicity in the high quality single crystal material accompanied by longer CuO chains. The model assumes that short CuO chains do not contribute to the hole transfer from chains to CuO 2 layers, but only chains whose length is greater than, or equal to, a certain threshold length l cr . Our calculations point to a conclusion that this minimal number of oxygen atoms in a CuO chain, that is required to trigger the hole transfer, is equal to four. The calculated values for T c (x) are in a very good correlation with the corresponding experimentally obtained results.

  2. Crystal structure of fluorite-related Ln3SbO7 (Ln=La–Dy) ceramics studied by synchrotron X-ray diffraction and Raman scattering

    International Nuclear Information System (INIS)

    Siqueira, K.P.F.; Borges, R.M.; Granado, E.; Malard, L.M.; Paula, A.M. de; Moreira, R.L.; Bittar, E.M.; Dias, A.

    2013-01-01

    Ln 3 SbO 7 (Ln=La, Pr, Nd, Sm, Eu, Gd, Tb and Dy) ceramics were synthesized by solid-state reaction in optimized conditions of temperature and time to yield single-phase ceramics. The crystal structures of the obtained ceramics were investigated by synchrotron X-ray diffraction, second harmonic generation (SHG) and Raman scattering. All samples exhibited fluorite-type orthorhombic structures with different oxygen arrangements as a function of the ionic radius of the lanthanide metal. For ceramics with the largest ionic radii (La–Nd), the ceramics crystallized into the Cmcm space group, while the ceramics with intermediate and smallest ionic radii (Sm–Dy) exhibited a different crystal structure belonging to the same space group, described under the Ccmm setting. The results from SHG and Raman scattering confirmed these settings and ruled out any possibility for the non-centrosymmetric C222 1 space group describing the structure of the small ionic radii ceramics, solving a recent controversy in the literature. Besides, the Raman modes for all samples are reported for the first time, showing characteristic features for each group of samples. - Graphical abstract: Raman spectrum for La 3 SbO 7 ceramics showing their 22 phonon modes adjusted through Lorentzian lines. According to synchrotron X-ray diffraction and Raman scattering, this material belongs to the space group Cmcm. - Highlights: • Ln 3 SbO 7 ceramics belonging to the space groups Cmcm and Ccmm are synthesized. • SXRD, SHG and Raman scattering confirmed the orthorhombic structures. • Ccmm instead of C222 1 is the correct one based on SHG and Raman data

  3. Microscopic origins of the large piezoelectricity of leadfree (Ba,Ca)(Zr,Ti)O3.

    Science.gov (United States)

    Nahas, Yousra; Akbarzadeh, Alireza; Prokhorenko, Sergei; Prosandeev, Sergey; Walter, Raymond; Kornev, Igor; Íñiguez, Jorge; Bellaiche, L

    2017-06-20

    In light of directives around the world to eliminate toxic materials in various technologies, finding lead-free materials with high piezoelectric responses constitutes an important current scientific goal. As such, the recent discovery of a large electromechanical conversion near room temperature in (1-x)Ba(Zr 0.2 Ti 0.8 )O 3 -x(Ba 0.7 Ca 0.3 )TiO 3 compounds has directed attention to understanding its origin. Here, we report the development of a large-scale atomistic scheme providing a microscopic insight into this technologically promising material. We find that its high piezoelectricity originates from the existence of large fluctuations of polarization in the orthorhombic state arising from the combination of a flat free-energy landscape, a fragmented local structure, and the narrow temperature window around room temperature at which this orthorhombic phase is the equilibrium state. In addition to deepening the current knowledge on piezoelectricity, these findings have the potential to guide the design of other lead-free materials with large electromechanical responses.

  4. Plastic deformation of Ni3Nb single crystals

    International Nuclear Information System (INIS)

    Hagihara, Kouji; Nakano, Takayoshi; Umakoshi, Yukichi

    1999-01-01

    Temperature dependence of yield stress and operative slip system in Ni 3 Nb single crystals with the D0 a structure was investigated in comparison with that in an analogous L1 2 structure. Compression tests were performed at temperatures between 20 C and 1,200 C for specimens with loading axes perpendicular to (110), (331) and (270). (010)[100] slip was operative for three orientations, while (010)[001] slip for (331) and [211] twin for (270) orientations were observed, depending on deformation temperature. The critical resolved shear stress (CRSS) for the (010)[100] slip anomaly increased with increasing temperature showing a maximum peak between 400 C and 800 C depending on crystal orientation. The CRSS showed orientation dependence and no significant strain rate dependence in the temperature range for anomalous strengthening. The [100] dislocations with a screw character were aligned on the straight when the anomalous strengthening occurred. The anomalous strengthening mechanism for (010)[100] slip in Ni 3 Nb single crystals is discussed on the basis of a cross slip model which has been widely accepted for some L1 2 -type compounds

  5. DFT investigation of NH_3, PH_3, and AsH_3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Buasaeng, Prayut; Rakrai, Wandee; Wanno, Banchob; Tabtimsai, Chanukorn

    2017-01-01

    Highlights: • Transition metal-doped single wall carbon nanotubes and their adsorption with NH_3, PH_3 and AsH_3 molecules were investigated using a DFT method. • Adsorptions of NH_3, PH_3 and AsH_3 molecules on pristine single wall carbon nanotubeswere improved by transition metal doping. • Structural and electronic properties of single wall carbon nanotubes were significantly changed by transition metal doping and gas adsorptions. - Abstract: The adsorption properties of ammonia (NH_3), phosphine (PH_3), and arsine (AsH_3) on pristine and transition metal- (TM = Sc, Ti, V, and Cr) doped (5,5) armchair single-walled carbon nanotubes (SWCNTs) were theoretically investigated. The geometric and electronic properties and adsorption abilities for the most stable configuration of NH_3, PH_3, and AsH_3 adsorptions on pristine and TM-doped SWCNTs were calculated. It was found that the binding abilities of TMs to the SWCNT were in the order: Cr > V > Sc > Ti. However, the adsorption energy showed that the pristine SWCNT weakly adsorbed gas molecules and its electronic properties were also insensitive to gas molecules. By replacing a C atom with TM atoms, all doping can significantly enhance the adsorption energy of gas/SWCNT complexes and their adsorption ability was in the same order: NH_3 > PH_3 > AsH_3. A remarkable increase in adsorption energy and charge transfer of these systems was expected to induce significant changes in the electrical conductivity of the TM-doped SWCNTs. This work revealed that the sensitivity of SWCNT-based chemical gas adsorptions and sensors can be greatly improved by introducing an appropriate TM dopant. Accordingly, TM-doped SWCNTs are more suitable for gas molecule adsorptions and detections than the pristine SWCNT.

  6. Unusual pressure dependence of the crystallographic structure in RNiO{sub 3} perovskites (R = rare earth)

    Energy Technology Data Exchange (ETDEWEB)

    Medarde, M.; Mesot, J.; Rosenkranz, S. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Lacorre, P. [Lab. Fluorures, Le Mans (France); Marshall, W.; Loveday, J.S. [Edinburgh Univ. (United Kingdom); Klotz, S.; Hamel, G. [Paris-6 Univ., 75 (France)

    1997-09-01

    We report the first experimental observation of a pressure-induced structural phase transition in the RNiO{sub 3} series (R = rare earth). At {approx_equal} 40 kbar, the space group of NdNiO{sub 3} changes from Pbnm(orthorhombic) to the PrNiO{sub 3} indicating that the symmetry of the structure increases with pressure. (author) 1 fig., 7 refs.

  7. Red-emitting SrIn{sub 2}O{sub 4} : Eu{sup 3+} phosphor powders for applications in solid state white lamps

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Garcia, C E [Physics of Materials Graduate Program, CICESE-UNAM, Km 107 Carretera Tijuana-Ensenada, Ensenada, B. C., 22860 (Mexico); Perea-Lopez, N; Hirata, G A [Center for Nanoscience and Nanotechnology-UNAM, Km 107 Carretera Tijuana-Ensenada, Ensenada, B. C., 22860 (Mexico); Baars, S P den [Solid State Lighting and Energy Center, University of California at Santa Barbara, Santa Barbara, CA 93106 (United States)], E-mail: ghirata@engineering.ucsb.edu

    2008-05-07

    Red-emitting phosphor powders of SrIn{sub 2}O{sub 4} activated with Eu{sup 3+} ions were fabricated by high pressure assisted combustion synthesis. X-ray diffraction analysis of these oxide phosphors revealed the formation of single-phase orthorhombic SrIn{sub 2}O{sub 4} for concentrations up to 4 at% Eu. A detailed photoluminescence (PL) and cathodoluminescence study showed bright red emission originated within the {sup 5} D{sub 0} {yields} {sup 7}F{sub J} intra-shell transitions of Eu{sup 3+}. Furthermore, PL excitation spectroscopy revealed that an efficient energy transfer from the SrIn{sub 2}O{sub 4} host lattice onto the Eu ions is accomplished in addition to the excitation band peaked at 396 nm that directly excites the Eu ions, making this material an excellent candidate for applications in solid state white lamps. (fast track communication)

  8. Sol-gel synthesis of Bi{sub 3.25}La{sub 0.75}Ti{sub 3}O{sub 12} nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Wang Wen, E-mail: wangwen@hit.edu.cn [Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, No. 92 West Da-Zhi Street, Harbin 150001, Heilongjiang (China); Hua, Ke; Jiancun, Rao; Jinbiao, Feng; Ming, Feng; Dechang, Jia; Yu, Zhou [Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, No. 92 West Da-Zhi Street, Harbin 150001, Heilongjiang (China)

    2011-04-07

    Research highlights: > One-dimensional (1D) ferroelectrics have been successfully synthesized. The sol-gel template synthesis is a versatile and inexpensive technique for producing nanostructures, and particularly facilitates the fabrication of complex oxide nanotubes or nanowires. Compared with the synthesis of the general nanotubes such as carbon nanotubes with simple crystal structure, the synthesis of ferroelectric compound is difficult due to the multielement and the complex crystal structures of these ferroelectrics. Herein, we report the synthesis of one-dimensional BLT nanotubes on anodic alumina (AAO) templates by immersing a template membrane in sol without polymeric additive. - Abstract: Ferroelectric Bi{sub 3.25}La{sub 0.75}Ti{sub 3}O{sub 12} (BLT) nanotubes were synthesized by sol-gel technique using nanochannel porous anodic aluminum oxide (AAO) templates, and were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM). BLT nanotubes with diameter of around 240 nm and the wall thickness of about 25 nm exhibited a single orthorhombic perovskite structure and highly preferential crystal growth along the [1 1 7] orientation, which have smooth wall morphologies and well-defined diameters corresponding to the diameter of the applied template. The formation mechanism of BLT nanotubes was discussed.

  9. An EPMA study on KNbO3 and NaNbO3 single crystals - potential reference materials for quantitative microanalysis

    International Nuclear Information System (INIS)

    Samardzzija, Z.; Bernik, S.; Malic, B.; Ceh, M.; Marinenko, R.B.

    2004-01-01

    Single crystals of KNbO 3 and NaNbO 3 were selected from the limited number of suitable alkali compounds that are available and evaluated as possible reference materials for the electron-probe microanalysis (EPMA) of alkaline niobates with a composition described by the general formula K 1-x Na x NbO 3 . The EPMA study verified that KNbO 3 and NaNbO 3 single crystals are stable under the electron beam and compositionally homogeneous. A quantitative microanalysis confirmed the composition of pure KNbO 3 , while the NaNbO 3 crystal contained 0.3 mass fraction % of Ca. A significant improvement in the accuracy of the quantitative EPMA of polycrystalline potassium-sodium niobates was achieved using these single crystals as standards. The crystals can also be useful as reference materials for the analysis of sodium and potassium in other materials. (author)

  10. Structure of tris(trimethylsilylcyclopentadienyl)uranium(III), [(CH3)3SiC5H43U

    International Nuclear Information System (INIS)

    Brennan, J.; Andersen, R.A.; Zalkin, A.

    1986-02-01

    Crystals of [(CH 3 ) 3 SiC 5 H 4 ] 3 U are orthorhombic, Pbca, with a = 22.630(8), b = 29.177(10) and c = 8.428(3) A at 23 0 C. For Z = 8 the calculated density is 1.551 g/cm 3 . The structure was refined by full-matrix least-squares to a conventional R factor of 0.041 [2251 data, F 2 > 2 sigma(F 2 )]. The uranium atom is bonded to the three cyclopentadienyl rings in a pentahapto fashion and is in the plane of the ring centroids. The U to ring distances are 2.54, 2.47 and 2.51 A, and the average U-C distance is 2.78 +- 0.04 A. 7 refs., 1 fig., 3 tabs

  11. Semiconducting La2AuP3, the metallic conductor Ce2AuP3, and other rare-earth gold phosphides Ln2AuP3 with two closely related crystal structures

    International Nuclear Information System (INIS)

    Eschen, M.; Kotzyba, G.; Kuennen, B.; Jeitschko, W.

    2001-01-01

    The compounds Ln 2 AuP 3 were synthesized by reaction of the elemental components in evacuated silica tubes. Their crystal structures were determined from single-crystal diffractometer data. The compounds with Ln = La, Ce, and Pr crystallize with an orthorhombic U 2 NiC 3 type structure (Pnma, Z = 4). The structure refinement for Ce 2 AuP 3 resulted in a = 774.14(6) pm, b = 421.11(4) pm, c = 1612.3(1) pm, R = 0.019 for 1410 structure factors and 38 variable parameters. For Pr 2 AuP 3 a residual of R = 0.024 was obtained. Nd 2 AuP 3 crystallizes with a monoclinic distortion of this structure: P2 1 /c, Z = 4, a = 416.14(4) pm, b = 768.87(6) pm, c = 1647.1(2) pm, β = 104.06(1) , R = 0.022 for 1361 F values and 56 variables. The near-neighbor coordinations of the two structures are nearly the same. In both structures the gold and phosphorus atoms form two-dimensionally infinite nets, where the gold atoms are tetrahedrally coordinated by phosphorus atoms with Au-P distances varying between 245.8 and 284.2 pm. Two thirds of the phosphorus atoms form pairs with single-bond distances varying between 217.7 and 218.9 pm. Thus, using oxidation numbers the structures can be rationalized with the formulas (Ln +3 ) 2 [AuP 3 ] -6 and (Ln +3 ) 2 Au +1 (P 2 ) -4 P -3 . Accordingly, La 2 AuP 3 is a diamagnetic semiconductor. Pr 2 AuP 3 is semi-conducting with an antiferromagnetic ground state, showing metamagnetism with a critical field of B c = 0.5(±0.1) T. In contrast, the cerium compound is a metallic conductor, even though its cell volume indicates that the cerium atoms are essentially trivalent, as is also suggested by the ferro- or ferrimagnetic behavior of the compound. (orig.)

  12. Gd0.6Sr0.4Fe0.8Co0.2O3-δ: A novel type of SOFC cathode

    DEFF Research Database (Denmark)

    Kammer Hansen, Kent; Søgaard, Martin; Mogensen, Mogens Bjerg

    2007-01-01

    The fabrication and electrochemical activity of a type of solid oxide fuel cell (SOFC) cathode is described in this paper. In search of new cathodes a Gd0.6Sr0.4Fe0.8Co0.2O3-delta compound was synthesized using the glycine-nitrate method. It turned out that this was a two-phase compound consisting...... of two perovskite phases, a cubic and an orthorhombic phase, as shown by Rietveld refinements. These two phases were synthesized and a cone-shaped electrode study was undertaken. It was shown that the composite cathode had an electrochemical activity superior to that of the two single-phase perovskites......, indicating that the unique microstructure of this type of cathode is essential for achieving high electrochemical activity toward the reduction of oxygen in a SOFC....

  13. Phase fragility and mechatronic reliability for Pb(Mg1/3Nb2/3O3–PbTiO3 ferroelectric single crystals — A review

    Directory of Open Access Journals (Sweden)

    F. Fang

    2014-01-01

    Full Text Available Single crystals of (1-xPb(Mg1/3Nb2/3O3–xPbTiO3(PMN–xPT near their morphotropic phase boundaries (MPBs are under extensive investigations for their extraordinary high dielectric and piezoelectric behavior. Applications of those single crystals facilitated the breakthrough in ultrasonic transducer materials and devices. Ferroelectric materials are known to be fragile which often leads to various reliability failures in applications involving electric loadings. In a mechanical sense, the failure modes concern the fracture under an intensive electric field, and the fatigue crack propagation under an alternating electric field. In an electrical sense, the failure is exhibited by degenerated hysteresis loop by shrinking the remnant polarization and expanding the coercive field. All these modes degrade the performance for ferroelectric devices. As a departure from the tetragonal (T ferroelectric materials, exemplified by BaTiO3 and Pb(ZrTiO3, the domain structures of PMN–PT around the MPB are versatile and intricate, depending sensitively on the composition variation, orientation and previous loading history. In this review, the attention is mainly focused on three aspects. First, the phase fragility and multiphase coexistence are presented for both [100]- and [101]-oriented PMN–PT single crystals. Second, investigations on electric field-induced fatigue crack propagation are described, along with the orientation effect on the crack propagation behavior. Third, the inverse effects of the phase transition and fatigue crack growth on the polarization behavior, or the interaction between the mechanical and electrical degradations will be elucidated. The review aims for better understanding the underlying mechanism for the ultrahigh performance of the PMN–PT single crystals, to bridge the studies of ferroelectric materials from the mechanical and electrical senses, as well as to evaluate the reliability of PMN–PT single crystals under device

  14. Thermoelastic properties of Zn3P2

    DEFF Research Database (Denmark)

    Gerward, Leif; Olsen, J. Staun; Waśkowska, A.

    2011-01-01

    The bulk modulus and thermal expansion of Zn3P2 has been investigated at pressures up to 21GPa and temperatures down to 100K. The experimental zero-pressure bulk modulus is 80.7 ± 1.8GPa, in accordance with the bulk modulus scaling and lattice properties of the related compound Cd3P2. A tetragonal...... to orthorhombic phase transformation occurs above 11GPa with a relative volume change of-7.1%. Values for the thermal expansion coefficient are reported at 293, 200 and 100K....

  15. Single-stage posterior transforaminal lumbar interbody fusion, debridement, limited decompression, 3-column reconstruction, and posterior instrumentation in surgical treatment for single-segment lumbar spinal tuberculosis

    OpenAIRE

    Zeng, Hao; Wang, Xiyang; Zhang, Penghui; Peng, Wei; Zhang, Yupeng; Liu, Zheng

    2015-01-01

    Objective: The aim of this study is to determine the feasibility and efficacy of surgical management of single-segment lumbar spinal tuberculosis (TB) by using single-stage posterior transforaminal lumbar interbody fusion, debridement, limited decompression, 3-column reconstruction, and posterior instrumentation.Methods: Seventeen cases of single-segment lumbar TB were treated with single-stage posterior transforaminal lumbar interbody fusion, debridement, limited decompression, 3-column reco...

  16. Aging characteristics of 0.7Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-0.3PbTiO{sub 3} single crystals with different crystal orientations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xing [Changzhou University, School of Materials Science and Engineering, Jiangsu Collaborative Innovation Center of Photovoltaic Science and Engineering, Changzhou (China); Chinese Academy of Sciences, Key Laboratory of Inorganic Function Material and Device, Shanghai (China); Wu, Dun; Fang, Bijun [Changzhou University, School of Materials Science and Engineering, Jiangsu Collaborative Innovation Center of Photovoltaic Science and Engineering, Changzhou (China); Ding, Jianning [Changzhou University, School of Materials Science and Engineering, Jiangsu Collaborative Innovation Center of Photovoltaic Science and Engineering, Changzhou (China); Jiangsu University, School of Material Science and Engineering, Zhenjiang (China); Li, Xiaobing; Zhao, Xiangyong; Luo, Haosu [Chinese Academy of Sciences, Key Laboratory of Inorganic Function Material and Device, Shanghai (China); Ko, Jae-Hyeon [Hallym University, Department of Physics, Chuncheon (Korea, Republic of); Ahn, Chang Won [University of Ulsan, Department of Physics and EHSRC, Ulsan (Korea, Republic of)

    2015-06-15

    In this work, the time and temperature dependence of the piezoelectric and ferroelectric properties of the 0.7Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-0.3PbTiO{sub 3} (0.7PMN-0.3PT) single crystals were investigated in order to search for an effective method to improve their properties further. The piezoelectric properties of the [001]-, [110]- and [111]-oriented 0.7PMN-0.3PT single crystals exhibit excellent time stability during the 2-month room-temperature aging process. The re-poling process leads to the improvement of piezoelectric constant d{sub 33} for the [001]-, [110]- and [111]-oriented 0.7PMN-0.3PT single crystals, while the values of electromechanical coupling coefficient k{sub t} change little. During the thermal aging, the values of the measured d{sub 33}, calculated converse piezoelectric constant d{sub 33}{sup *}, maximum strain S{sub max}% and longitudinal electrostrictive coefficient Q of the [001]-, [110]- and [111]-oriented crystal plates increase gradually before the ferroelectric phase transition temperatures (T{sub FPT}, T{sub R-M}, T{sub R-O} and T{sub R-T}) and then decline continuously. The increase in these values before the T{sub FPT} is a result of the phase instability. In general, the [001]- and [110]-oriented 0.7PMN-0.3PT single crystals exhibit large piezoelectricity, excellent time stability and relatively high thermal stability between 20 and 80 C, which is favorable to the piezoelectric applications. (orig.)

  17. Ga-Ga bonding and tunnel framework in the new Zintl phase Ba{sub 3}Ga{sub 4}Sb{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Park, S -M; Kim, S -J; Kanatzidis, M G

    2003-11-01

    A new Zintl phase Ba{sub 3}Ga{sub 4}Sb{sub 5} was obtained from the reaction of Ba and Sb in excess Ga flux at 1000 deg. C, and its structure was determined with single-crystal X-ray diffraction methods. It crystallizes in the orthorhombic space group Pnma (No. 62) with a=13.248(3) A, b=4.5085(9) A, c=24.374(5) A and Z=4. Ba{sub 3}Ga{sub 4}Sb{sub 5} has a three-dimensional [Ga{sub 4}Sb{sub 5}]{sup 6-} framework featuring large tunnels running along the b-axis and accommodating the Ba ions. The structure also has small tube-like tunnels of pentagonal and rhombic cross-sections. The structure contains ethane-like dimeric Sb{sub 3}Ga-GaSb{sub 3} units and GaSb{sub 4} tetrahedra that are connected to form 12- and 14-membered tunnels. Band structure calculations confirm that the material is a semiconductor and indicate that the structure is stabilized by strong Ga-Ga covalent bonding interactions.

  18. Heterometallic Zn3 Ln3 Ensembles Containing (μ6 -CO3 ) Ligand and Triangular Disposition of Ln3+ ions: Analysis of Single-Molecule Toroic (SMT) and Single-Molecule Magnet (SMM) Behavior.

    Science.gov (United States)

    Goura, Joydeb; Colacio, Enrique; Herrera, Juan Manuel; Suturina, Elizaveta A; Kuprov, Ilya; Lan, Yanhua; Wernsdorfer, Wolfgang; Chandrasekhar, Vadapalli

    2017-11-21

    Two new heterometallic Zn 3 Ln 3 (Ln 3+ =Dy, Tb) complexes, with a double triangular topology of the metal ions, have been assembled from the polytopic Mannich base ligand 6,6'-{[2-(dimethylamino)ethylazanediyl]bis(methylene)}bis(2-methoxy-4-methylphenol) (H 2 L) with the aid of an in situ generated carbonate ligand from atmospheric CO 2 fixation. Theoretical calculations indicate axial ground states for the Ln 3+ ions in these complexes, with their local magnetic moments being almost coplanar and tangential to the Ln 3+ atoms that define the equilateral triangle. Therefore, they can be considered as single-molecule toroics (SMTs) with almost zero total magnetic moment. Micro-SQUID measurements on the Dy 3+ counterpart show hysteresis loops below 3 K that have an S-shape, with large coercive fields opening upon cooling. This behavior is typical of a single molecule magnet (SMM) with very slow zero-field relaxation. At around ±0.35 T, the loops have a broad step, which is due to a direct relaxation process and corresponds to an acceleration of the relaxation of the magnetization, also observed at this magnetic field from ac susceptibility measurements. Simulations suggest that the broad step corresponds to two level avoidance of crossing points where the spin chiral Kramers doublet meets excited states of the coupled manifold, whose position is defined by exchange and dipole interactions. The Tb 3+ counterpart does not exhibit SMM behavior, which is due to the fact that the degeneracy of the ground state of the exchange coupled system is lifted at zero field, thus favoring quantum tunneling of magnetization (QTM). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Synthesis and structural characterization of bulk Sb2Te3 single crystal

    Science.gov (United States)

    Sultana, Rabia; Gahtori, Bhasker; Meena, R. S.; Awana, V. P. S.

    2018-05-01

    We report the growth and characterization of bulk Sb2Te3 single crystal synthesized by the self flux method via solid state reaction route from high temperature melt (850˚C) and slow cooling (2˚C/hour) of constituent elements. The single crystal X-ray diffraction pattern showed the 00l alignment and the high crystalline nature of the resultant sample. The rietveld fitted room temperature powder XRD revealed the phase purity and rhombohedral structure of the synthesized crystal. The formation and analysis of unit cell structure further verified the rhombohedral structure composed of three quintuple layers stacked one over the other. The SEM image showed the layered directional growth of the synthesized crystal carried out using the ZEISS-EVOMA-10 scanning electron microscope The electrical resistivity measurement was carried out using the conventional four-probe method on a quantum design Physical Property Measurement System (PPMS). The temperature dependent electrical resistivity plot for studied Sb2Te3 single crystal depicts metallic behaviour in the absence of any applied magnetic field. The synthesis as well as the structural characterization of as grown Sb2Te3 single crystal is reported and discussed in the present letter.

  20. Single Camera Calibration in 3D Vision

    Directory of Open Access Journals (Sweden)

    Caius SULIMAN

    2009-12-01

    Full Text Available Camera calibration is a necessary step in 3D vision in order to extract metric information from 2D images. A camera is considered to be calibrated when the parameters of the camera are known (i.e. principal distance, lens distorsion, focal length etc.. In this paper we deal with a single camera calibration method and with the help of this method we try to find the intrinsic and extrinsic camera parameters. The method was implemented with succes in the programming and simulation environment Matlab.

  1. Influence of domain on grain size effects of the dielectric properties of BaTiO3 nanoceramics and nanoparticles

    International Nuclear Information System (INIS)

    Fang Chao; Chen Liangyan; Zhou Dongxiang

    2013-01-01

    The dielectric property of BaTiO 3 nanoparticles and nanoceramics has been studied on the basis of Ginsburg-Landau-Devonshire thermodynamic theory. In this paper, considering nanodomains, Landau coefficients have been written as a function of grain size, and the dielectric constant of the material has been calculated at a variety of temperatures and grain size. The results indicate that with decreasing grain size, the dielectric peak decreases. The two lower dielectric peaks of the orthorhombic-rhombohedral phase and tetragonal-orthorhombic phase move to higher temperature, while cubic-tetragonal phase dielectric peak moves to lower temperature. The dielectric constant of BaTiO 3 ceramics decreases with decreasing grain size. The dielectric constant peak at room temperature is at the grain size which is larger than the critical grain size 17-30 nm. The calculated result is consistent with the experimental data.

  2. Solution-phase synthesis of single-crystalline Fe3O4 magnetic nanobelts

    International Nuclear Information System (INIS)

    Li Lili; Chu Ying; Liu Yang; Wang Dan

    2009-01-01

    Single-crystalline Fe 3 O 4 nanobelt was first synthesized on a large scale by a facile and efficient hydrothermal process. The samples were characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), and vibrating sample magnetometer (VSM). The SAED pattern obtained from a typical individual nanobelt has a highly symmetrical dotted lattice, which reveals the single-crystalline nature of belt-like Fe 3 O 4 . The saturation magnetization of the Fe 3 O 4 nanobelt is higher than the wire, hollow sphere and octahedral structure. Such methods are easy and mild, and could synthesize other metal oxide in such experiment situation

  3. Nanoscale monoclinic domains in epitaxial SrRuO3 thin films deposited by pulsed laser deposition

    Science.gov (United States)

    Ghica, C.; Negrea, R. F.; Nistor, L. C.; Chirila, C. F.; Pintilie, L.

    2014-07-01

    In this paper, we analyze the structural distortions observed by transmission electron microscopy in thin epitaxial SrRuO3 layers used as bottom electrodes in multiferroic coatings onto SrTiO3 substrates for future multiferroic devices. Regardless of the nature and architecture of the multilayer oxides deposited on the top of the SrRuO3 thin films, selected area electron diffraction patterns systematically revealed the presence of faint diffraction spots appearing in forbidden positions for the SrRuO3 orthorhombic structure. High-resolution transmission electron microscopy (HRTEM) combined with Geometric Phase Analysis (GPA) evidenced the origin of these forbidden diffraction spots in the presence of structurally disordered nanometric domains in the SrRuO3 bottom layers, resulting from a strain-driven phase transformation. The local high compressive strain (-4% ÷ -5%) measured by GPA in the HRTEM images induces a local orthorhombic to monoclinic phase transition by a cooperative rotation of the RuO6 octahedra. A further confirmation of the origin of the forbidden diffraction spots comes from the simulated diffraction patterns obtained from a monoclinic disordered SrRuO3 structure.

  4. Fabrication of Single, Vertically Aligned Carbon Nanotubes in 3D Nanoscale Architectures

    Science.gov (United States)

    Kaul, Anupama B.; Megerian, Krikor G.; Von Allmen, Paul A.; Baron, Richard L.

    2010-01-01

    Plasma-enhanced chemical vapor deposition (PECVD) and high-throughput manufacturing techniques for integrating single, aligned carbon nanotubes (CNTs) into novel 3D nanoscale architectures have been developed. First, the PECVD growth technique ensures excellent alignment of the tubes, since the tubes align in the direction of the electric field in the plasma as they are growing. Second, the tubes generated with this technique are all metallic, so their chirality is predetermined, which is important for electronic applications. Third, a wafer-scale manufacturing process was developed that is high-throughput and low-cost, and yet enables the integration of just single, aligned tubes with nanoscale 3D architectures with unprecedented placement accuracy and does not rely on e-beam lithography. Such techniques should lend themselves to the integration of PECVD grown tubes for applications ranging from interconnects, nanoelectromechanical systems (NEMS), sensors, bioprobes, or other 3D electronic devices. Chemically amplified polyhydroxystyrene-resin-based deep UV resists were used in conjunction with excimer laser-based (lambda = 248 nm) step-and-repeat lithography to form Ni catalyst dots = 300 nm in diameter that nucleated single, vertically aligned tubes with high yield using dc PECVD growth. This is the first time such chemically amplified resists have been used, resulting in the nucleation of single, vertically aligned tubes. In addition, novel 3D nanoscale architectures have been created using topdown techniques that integrate single, vertically aligned tubes. These were enabled by implementing techniques that use deep-UV chemically amplified resists for small-feature-size resolution; optical lithography units that allow unprecedented control over layer-to-layer registration; and ICP (inductively coupled plasma) etching techniques that result in near-vertical, high-aspect-ratio, 3D nanoscale architectures, in conjunction with the use of materials that are

  5. Giant anisotropy of magnetocaloric effect in TbMnO3 single crystals

    Science.gov (United States)

    Jin, Jin-Ling; Zhang, Xiang-Qun; Li, Guo-Ke; Cheng, Zhao-Hua; Zheng, Lin; Lu, Yi

    2011-05-01

    The magnetocaloric effect (MCE) in TbMnO3 single crystals was investigated by isothermal magnetization curves for the ab plane at low temperatures. Large magnetic entropy change, ΔSM = -18.0 J/kg K, and the refrigerant capacity, RC = 390.7 J/kg, are achieved near the ordering temperature of Tb3+ moment (TNTb) under 70 kOe along the a axis. Furthermore, the TbMnO3 single crystal exhibits a giant MCE anisotropy. The difference of ΔSMand RC between the a and b axes is field and temperature dependent, which reaches maximum values of 11.4 J/kg K and 304.1 J/kg, respectively. By taking magnetocrystalline anisotropy into account, the rotating ΔSMwithin the ab plane can be well simulated, indicating that the anisotropy of ΔSMis directly contributed from the magnetocrystalline anisotropy. Our finding for giant MCE anisotropy in TbMnO3 single crystals explores the possibility of using this material for magnetic refrigerators by rotating its magnetization vector rather than moving it in and out of the magnet.

  6. Preparation and characterization of Cu2SnS3 thin films by electrodeposition

    Science.gov (United States)

    Patel, Biren; Narasimman, R.; Pati, Ranjan K.; Mukhopadhyay, Indrajit; Ray, Abhijit

    2018-05-01

    Cu2SnS3 thin films were electrodeposited on F:SnO2/Glass substrates at room temperature by using aqueous solution. Copper and tin were first electrodeposited from single bath and post annealed in the presence of sulphur atmosphere to obtain the Cu2SnS3 phase. The Cu2SnS3 phase with preferred orientation along the (112) crystal direction grows to greater extent by the post annealing of the film. Raman analysis confirms the monoclinic crystal structure of Cu2SnS3 with principle mode of vibration as A1 (symmetric breathing mode) corresponding to the band at 291 cm-1. It also reveals the benign coexistence of orthorhombic Cu3SnS4 and Cu2SnS7 phases. Optical properties of the film show direct band gap of 1.25 eV with a high absorption coefficient of the order of 104 cm-1 in the visible region. Photo activity of the electrodeposited film was established in two electrode photoelectro-chemical cell, where an open circuit voltage of 91.6 mV and a short circuit current density of 10.6 µA/cm2 were recorded. Fabrication of Cu2SnS3 thin film heterojunction solar cell is underway.

  7. 3 kW single stage all-fiber Yb-doped single-mode fiber laser for highly reflective and highly thermal conductive materials processing

    Science.gov (United States)

    Ikoma, S.; Nguyen, H. K.; Kashiwagi, M.; Uchiyama, K.; Shima, K.; Tanaka, D.

    2017-02-01

    A 3 kW single stage all-fiber Yb-doped single-mode fiber laser with bi-directional pumping configuration has been demonstrated. Our newly developed high-power LD modules are employed for a high available pump power of 4.9 kW. The length of the delivery fiber is 20 m which is long enough to be used in most of laser processing machines. An output power of 3 kW was achieved at a pump power of 4.23 kW. The slope efficiency was 70%. SRS was able to be suppressed at the same output power by increasing ratio of backward pump power. The SRS level was improved by 5dB when 57% backward pump ratio was adopted compared with the case of 50%. SRS was 35dB below the laser power at the output power of 3 kW even with a 20-m delivery fiber. The M-squared factor was 1.3. Single-mode beam quality was obtained. To evaluate practical utility of the 3 kW single-mode fiber laser, a Bead-on-Plate (BoP) test onto a pure copper plate was executed. The BoP test onto a copper plate was made without stopping or damaging the laser system. That indicates our high power single-mode fiber lasers can be used practically in processing of materials with high reflectivity and high thermal conductivity.

  8. An experimental study of symmetry lowering of analcime

    Science.gov (United States)

    Sugano, Neo; Kyono, Atsushi

    2018-04-01

    Single crystals of analcime were hydrothermally synthesized from a gel of analcime composition at 200 °C for 24 h. They were grown up to 100 μm in size with typical deltoidal icositetrahedron habit. The chemical composition determined by EPMA and TG analyses was Na0.84(Al0.89Si2.12)O6·1.04H2O. The single-crystal X-ray diffraction method was used to determine the symmetry and crystal structure of analcime. The analcime grown from a gel crystallized in cubic space group Ia3 d with lattice parameter a = 13.713(3) Å. In the cubic analcime, Si and Al cations were totally disordered over the framework T sites with site occupancy of Si:Al = 0.6871:0.3129(14). The single crystals of analcime with cubic symmetry were hydrothermally reheated at 200 °C in ultrapure water. After the hydrothermal treatment for 24 h, forbidden reflections for the cubic Ia3 d symmetry were observed. The reflection conditions led to an orthorhombic space group Ibca with lattice parameters a = 13.727(2) Å, b = 13.707(2) Å, and c = 13.707(2) Å. The unit-cell showed a slight distortion with ( a + b)/2 > c, yielding a flattened cell along c. In the orthorhombic analcime, Al exhibited a site preference for T11 site, which indicates that the Si/Al ordering over the framework T sites lowers the symmetry from cubic Ia3 d to orthorhombic Ibca. After the hydrothermal treatment for 48 h, reflections corresponding to orthorhombic space group Ibca were observed as well. The lattice parameters were a = 13.705(2) Å, b = 13.717(2) Å, and c = 13.706(2) Å, retaining the flattened cell shape with ( a + b)/2 > c. The Si and Al cations were further ordered among the framework T sites than the case of the hydrothermal treatment for 24 h. As a consequence, the Si/Al ordering was slightly but significantly accelerated with increasing the hydrothermal treatment time. During the hydrothermal reaction, however, chemical compositions were almost unchanged. The site occupancies of Na over the extra-framework sites

  9. Syntheses and crystal structures of BaAgTbS{sub 3}, BaCuGdTe{sub 3}, BaCuTbTe{sub 3}, BaAgTbTe{sub 3}, and CsAgUTe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Prakash, Jai; Beard, Jessica C.; Ibers, James A. [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113 (United States); Mesbah, Adel [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113 (United States); ICSM-UMR 5257 CNRS/CEA/UM2/ENSCM, Bat 426, BP 17171, 30207 Bagnols/Ceze (France)

    2015-06-15

    Five new quaternary chalcogenides of the 1113 family, namely BaAgTbS{sub 3}, BaCuGdTe{sub 3}, BaCuTbTe{sub 3}, BaAgTbTe{sub 3}, and CsAgUTe{sub 3}, were synthesized by the reactions of the elements at 1173-1273 K. For CsAgUTe{sub 3} CsCl flux was used. Their crystal structures were determined by single-crystal X-ray diffraction studies. The sulfide BaAgTbS{sub 3} crystallizes in the BaAgErS{sub 3} structure type in the monoclinic space group C{sup 3},{sub 2h}-C2/m, whereas the tellurides BaCuGdTe{sub 3}, BaCuTbTe{sub 3}, BaAgTbTe{sub 3}, and CsAgUTe{sub 3} crystallize in the KCuZrS{sub 3} structure type in the orthorhombic space group D{sup 1},{sub 2}{sup 7},{sub h}-Cmcm. The BaAgTbS{sub 3} structure consists of edge-sharing [TbS{sub 6}{sup 9-}] octahedra and [AgS{sub 5}{sup 9-}] trigonal pyramids. The connectivity of these polyhedra creates channels that are occupied by Ba atoms. The telluride structure features {sup 2}{sub ∞}[MLnTe{sub 3}{sup 2-}] layers for BaCuGdTe{sub 3}, BaCuTbTe{sub 3}, BaAgTbTe{sub 3}, and {sup 2}{sub ∞}[AgUTe{sub 3}{sup 1-}] layers for CsAgUTe{sub 3}. These layers comprise [MTe{sub 4}] tetrahedra and [LnTe{sub 6}] or [UTe{sub 6}] octahedra. Ba or Cs atoms separate these layers. As there are no short Q..Q (Q = S or Te) interactions these compounds achieve charge balance as Ba{sup 2+}M{sup +}Ln{sup 3+}(Q{sup 2-}){sub 3} (Q = S and Te) and Cs{sup +}Ag{sup +}U{sup 4+}(Te{sup 2-}){sub 3}. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. The crystal structures and powder diffraction patterns of the uranium tellurides

    Energy Technology Data Exchange (ETDEWEB)

    Snyder, R.L. (State Univ. of New York, Alfred, NY (USA). Inst. of Ceramic Superconductivity); Nichols, M.C.; Boehme, D.R. (Sandia National Labs., Livermore, CA (USA))

    1990-10-03

    A critical review of all of the reported structures and powder diffraction patterns in the uranium telluride system has been undertaken. Structures that are correct: Cubic -- UTe: no experimental pattern exists. Retain calculated 15--865. Cubic --U{sub 3}Te{sub 4}: retain the poor quality 12--610 but adopt the pattern calculated here. Cubic U{sub 2}Te{sub 3}: no experimental pattern exists. Adopt pattern calculated here. Orthorhombic UTe{sub 2}: Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Orthorhombic {beta}UTe{sub 3}: Adopt pattern calculated here. Orthorhombic UTe{sub 5}: Adopt the new pattern of Boehme et al. Structures in need of refinement: Orthorhombic U{sub 2}Te{sub 3}:Adopt pattern calculated here over 34--807. Hexagonal U{sub 7}Te{sub 12}: Adopt pattern calculated here but retain 24--1368. Orthorhombic UTe{sub 1.78}: Adopt pattern calculated here and retain our modified 21--1404 reported for U{sub 4}Te{sub 7}. Orthorhombic UTe{sub 2.5}: Adopt pattern calculated here. Orthorhombic UTe{sub 3.4}: Accept recent pattern of Boehme et al. Phases for which no structures or reliable patterns exist: Orthorhombic U{sub 3}Te{sub 4}: no published pattern. Tetragonal U{sub 3}Te{sub 5}: three patterns 21--1407, 34--766 and 34--896 exit but all are of very poor quality. Phases which probably do not exist: Tetragonal UTe{sub 1.78}, Tetragonal UTe{sub 2}, Cubic UTe{sub 2} U{sub 3}Te{sub 7}(21--1402), U{sub 3}Te{sub 8}(21--1406).

  11. Intracranial MRA: single volume vs. multiple thin slab 3D time-of-flight acquisition.

    Science.gov (United States)

    Davis, W L; Warnock, S H; Harnsberger, H R; Parker, D L; Chen, C X

    1993-01-01

    Single volume three-dimensional (3D) time-of-flight (TOF) MR angiography is the most commonly used noninvasive method for evaluating the intracranial vasculature. The sensitivity of this technique to signal loss from flow saturation limits its utility. A recently developed multislab 3D TOF technique, MOTSA, is less affected by flow saturation and would therefore be expected to yield improved vessel visualization. To study this hypothesis, intracranial MR angiograms were obtained on 10 volunteers using three techniques: MOTSA, single volume 3D TOF using a standard 4.9 ms TE (3D TOFA), and single volume 3D TOF using a 6.8 ms TE (3D TOFB). All three sets of axial source images and maximum intensity projection (MIP) images were reviewed. Each exam was evaluated for the number of intracranial vessels visualized. A total of 502 vessel segments were studied with each technique. With use of the MIP images, 86% of selected vessels were visualized with MOTSA, 64% with 3D TOFA (TE = 4.9 ms), and 67% with TOFB (TE = 6.8 ms). Similarly, with the axial source images, 91% of selected vessels were visualized with MOTSA, 77% with 3D TOFA (TE = 4.9 ms), and 82% with 3D TOFB (TE = 6.8 ms). There is improved visualization of selected intracranial vessels in normal volunteers with MOTSA as compared with single volume 3D TOF. These improvements are believed to be primarily a result of decreased sensitivity to flow saturation seen with the MOTSA technique. No difference in overall vessel visualization was noted for the two single volume 3D TOF techniques.

  12. Pressure-induced phase transitions of multiferroic BiFeO3

    OpenAIRE

    XiaoLi, Zhang; Ye, Wu; Qian, Zhang; JunCai, Dong; Xiang, Wu; Jing, Liu; ZiYu, Wu; DongLiang, Chen

    2013-01-01

    Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2{\\theta}=7{\\deg} in the pressure ...

  13. Ultrahigh intercalation pseudocapacitance of mesoporous orthorhombic niobium pentoxide from a novel cellulose nanocrystal template

    International Nuclear Information System (INIS)

    Kong, Lingping; Zhang, Chuangfang; Wang, Jitong; Long, Donghui; Qiao, Wenming; Ling, Licheng

    2015-01-01

    A facile biotemplating method has been developed to prepare mesoporous orthorhombic nobium pentoxide (T-Nb 2 O 5 ) films with ultrahigh lithium ion (Li + ) intercalation pseudocapacitance. Nanorod-like cellulose nanocrystals (CNs) with 5–10 nm in width and 100–300 nm in length are produced by the hydrolysis of cotton, which can serve as a novel soft templating agent enabling the straightforward synthesis of mesoporous T-Nb 2 O 5 films. By varying the niobic-to-template ratio, it is possible to tune the surface area and crystallite dimension of the Nb 2 O 5 films. The obtained T-Nb 2 O 5 films show typical capacitive-dominated behaviour in the sweep rate range of 1–20 mV s −1 . It delivers an initial intercalation capacity of 644 C g −1 at a current density of 0.625 A g −1 , corresponding to x = 1.83 for Li x Nb 2 O 5 , and can still keep relatively stable capacity of 560 C g −1 after 300 cycles. Moreover, its excellent high-rate capability (450 C g −1 at 12.5 A g −1 ) and wider temperature adaptability present here suggests the promising of T-Nb 2 O 5 as high-energy pseudocapacitor electrode with superior intercalation capacitive behaviour. - Graphical abstract: We developed a facile and sustainable method to prepare T-Nb 2 O 5 nanocrystals using novel nanorod-like cellulose nanocrystals (CNs) as soft templates. The T-Nb 2 O 5 nanocrystals exhibited unprecedented Li + intercalation pseudocapacitance, excellent cycle performance and good high-and-low temperature tolerance performance.

  14. Electron spin resonance (ESR), electron nuclear double resonance (ENDOR) and general triple resonance of irradiated biocarbonates

    International Nuclear Information System (INIS)

    Schramm, D.U.; Rossi, A.M.

    1996-01-01

    Several irradiated bicarbonates were studied by magnetic resonance techniques. Seven paramagnetic species, attributed to CO 2 - , SO 2 - and SO 3 - were identified. Comparison between radiation induced defects in bioaragonites and aragonite single-crystals show that isotropic and orthorhombic CO 2 - centers with broad line spectra are not produced in the latter samples. Vibrational and rotational properties of isotropic CO 2 - centers were studied from low temperature Q-band spectras. Vibrational frequency is determined from the 13 CO 2 - hyperfine spectrum and yielded ν 1.54 x 10 13 s -1 . The correlation time for isotropic CO 2 - , τc) = 1.2 x 10 -11 s (T = 300 K0, is typical of radicals rotating in liquids. ENDOR and General Triple spectroscopy show that orthorhombic CO 2 - centres are surrounded by water molecules located in the second nearest CO 2 2- sites at 5.14, 5.35 and 6.02 A. Water molecules replacing carbonates or as liquid inclusion of growth solution in local crystal imperfections may be responsible for the variety of orthorhombic and isotropic CO 2 - species, respectively. (author)

  15. Jahn-Teller effect and ferromagnetic ordering in La0.875Sr0.125MnO3: A reentrant behaviour

    International Nuclear Information System (INIS)

    Pinsard, L.; Revcolevschi, A.; Anane, A.; Dupas, C.

    1997-01-01

    The compound La 0.875 Sr 0.125 MnO 3 undergoes a series of structural phase transitions in which different physical effects are involved. The compound is rhombohedral above T RO ∝400 K. On cooling, a phase transition to an orthorhombic Pbnm O-phase takes place at T RO , no significant orbital ordering is observed. At T OO' ∝270 K a structural phase transition to another orthorhombic (O') form takes place, and an orbital ordering appears due to a cooperative JT effect. For this temperature range the compound is a paramagnetic semiconductor. Upon cooling it becomes ferromagnetic at T C ∝180 K and the orbital ordering is partially suppressed. Below a temperature T O'O '' ∝150 K at which the average Mn magnetic moment is about 2μ B the orbital ordering is completely suppressed by a first order structural transition to another orthorhombic phase (O '' ) similar to the O-phase. Between T C and T O'O '' the compound is metallic and becomes a ferromagnetic insulator below T O'O '' where a canting of the ferromagnetic order appears. (orig.)

  16. The possible occurrence of multi-phase behavior in the high Tc superconductor YBa2Cu3Ox

    International Nuclear Information System (INIS)

    Beno, M.A.; Soderholm, L.; Capone, D.W. II

    1989-01-01

    We report here the results obtained for powder diffraction studies on four YBa 2 Cu 3 O x samples in which a model with two orthorhombic phases was used to obtain an improved agreement. The implications of this structural model on the systematic variation of T c with oxygen content will be discussed. 28 refs., 3 figs., 2 tabs

  17. Thermoelectric Response in Single Quintuple Layer Bi2Te3

    KAUST Repository

    Sharma, S.; Schwingenschlö gl, Udo

    2016-01-01

    of single quintuple layer Bi2Te3 by considering both the electron and phonon transport. On the basis of first-principles density functional theory, the electronic and phononic contributions are calculated by solving Boltzmann transport equations

  18. On the structure, morphology, and optical properties of chemical bath deposited Sb2S3 thin films

    International Nuclear Information System (INIS)

    Krishnan, B.; Arato, A.; Cardenas, E.; Roy, T.K. Das; Castillo, G.A.

    2008-01-01

    In the present paper, we have reported the room temperature growth of antimony sulphide (Sb 2 S 3 ) thin films by chemical bath deposition and detailed characterization of these films. The films were deposited from a chemical bath containing SbCl 3 and Na 2 S 2 O 3 at 27 deg. C. We have analysed the structure, morphology, composition and optical properties of as deposited Sb 2 S 3 films as well as those subjected to annealing in nitrogen atmosphere or in air. As-deposited films are amorphous to X-ray diffraction (XRD). However, the diffused rings in the electron diffraction pattern revealed the existence of nanocrystalline grains in these films. XRD analysis showed that upon annealing in nitrogen atmosphere these films transformed into polycrystalline with orthorhombic structure. Also, we have observed that during heating in air, Sb 2 S 3 first converts into orthorhombic form and then further heating results in the formation of Sb 2 O 3 crystallites. Optical bandgap energy of as deposited and annealed films was evaluated from UV-vis absorption spectra. The values obtained were 2.57 and 1.73 eV for the as-deposited and the annealed films respectively

  19. Structural, optical and spectroscopical investigations into rare-earths perowskites RGaO3 (R=La, Pr, Nd) and NdBa-2Cu3O7-δ

    International Nuclear Information System (INIS)

    Marti, W.

    1995-07-01

    In this work I was engaged in rare-earth perovskites. Primarily I investigated the structure of the rare-earth gallates RGaO 3 (R=La, Pr, Nd) as a function of the temperature by means of neutron diffraction and x-ray diffraction. As the high-T c superconductors these compounds belong to the family of the perovskites, they are ferroelastic and centro-symmetric. Because of the lanthanide-contraction all lattice constants and distortion parameters change systematically. The rare-earth-gallates RGaO 3 (R=La, Pr, Nd) are promising substrates for epitaxy of high-T c superconductors like RBa 2 Cu 3 OO 7-δ because of their structure parameters and expansion coefficients. I succeeded in producing plane-parallel single-domain crystals by means of uniaxial stress. The first order phase transition was observable only in LaGaO 3 . A structurally phase transition from orthorhombic to rhombohedral symmetry (high-temperature phase) occurs at 423 K. The hysteresis of the phase transition temperature of about 1.5 K was measured with single-domain crystals by means of neutron diffraction and polarized light microscopy. In NdGaO 3 we determined the long-range, three-dimensional, antiferromagnetic ordering of the Nd 3+ -ions below the ordering temperature at T N =0.97 K by means of magnetic neutron diffraction. The spin configuration could be described by a (--c z )-mode. Measurements of the magnetic susceptibility confirm the easy direction of magnetization to be the c-axis. Below 300mK an additional nuclear spin polarization due to the hyperfine-interaction appears parallel to the electronic spins, which amounts to 70% at 10mK. Further I investigated the optical properties of the rare-earth gallates. The birefringence of plane-parallel, polished single-domain crystals with thickness up to 300 μm was measured by means of orthoscopy and conoscopy. (author) figs., tabs., refs

  20. Effect of manganese doping on PIN-PMN-PT single crystals for high power applications

    Science.gov (United States)

    Sahul, Raffi

    Single crystals based on relaxor-lead titanate (relaxor-PT) solid solutions have advanced the world of piezoelectric materials for the past two decades with their giant piezoelectric properties achieved by domain engineered configurations. When single crystals of lead magnesium niobate-lead titanate (PMN-PT) solid solution in the rhombohedral phase were poled along [001]c direction with "4R" domain configuration, they exhibited high piezoelectric charge coefficient (d33 >2000 pC/N) and high electromechanical coupling (k33 >0.9) which led to their widespread use in advanced medical imaging systems and underwater acoustic devices. However, PMN-PT crystals suffer from low phase transition temperature (Trt ˜85-95 °C) and lower coercive field (depolarizing electric field, Ec ˜2-3 kV/cm). Lead indium niobate - lead magnesium niobate - lead titanate (PIN-PMN-PT) ternary single crystals formed by adding indium as another constituent exhibit higher coercive field (E c ˜5kV/cm) and higher Curie temperature (Tc >210 °C) than the binary PMN-PT crystals (Ec ˜2.5 kV/cm and Tc high mechanical Q-factor (Qm >600) compared to the undoped binary crystals (Qm of PMN-PT 2000 pC/N for PMN-PT) occurs in the [001]c poled crystals, which is attributed to the polarization rotation mechanisms. Hence, domain engineering configurations induced by poling these crystals in orientations other than their polarization axis are critical for achieving large piezoelectric effects. Based on the phase diagram of these solid solutions, with the increase in PT content beyond the rhombohedral phase region, orthorhombic/monoclinic and tetragonal phases are formed. In the orthorhombic and tetragonal phases, the spontaneous polarization directions are in the [011]c and [001] c directions respectively. Similar to the "4R" domain configuration achieved in [001]c poled rhombohedral crystals, other domain configurations can be achieved by poling the single crystals in different orientations, leading to

  1. Ion-irradiation resistance of the orthorhombic Ln_2TiO_5 (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb and Dy) series

    International Nuclear Information System (INIS)

    Aughterson, Robert D.; Lumpkin, Gregory R.; Ionescu, Mihail; Reyes, Massey de los; Gault, Baptiste; Whittle, Karl R.; Smith, Katherine L.; Cairney, Julie M.

    2015-01-01

    The response of Ln_2TiO_5 (where Ln is a lanthanide) compounds exposed to high-energy ions was used to test their suitability for nuclear-based applications, under two different but complementary conditions. Eight samples with nominal stoichiometry Ln_2TiO_5 (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb and Dy), of orthorhombic (Pnma) structure were irradiated, at various temperatures, with 1 MeV Kr"2"+ ions in-situ within a transmission electron microscope. In each case, the fluence was increased until a phase transition from crystalline to amorphous was observed, termed critical dose D_c. At certain elevated temperatures, the crystallinity was maintained irrespective of fluence. The critical temperature for maintaining crystallinity, T_c, varied non-uniformly across the series. The T_c was consistently high for La, Pr, Nd and Sm_2TiO_5 before sequential improvement from Eu to Dy_2TiO_5 with T_c's dropping from 974 K to 712 K. In addition, bulk Dy_2TiO_5 was irradiated with 12 MeV Au"+ ions at 300 K, 723 K and 823 K and monitored via grazing-incidence X-ray diffraction (GIXRD). At 300 K, only amorphisation is observed, with no transition to other structures, whilst at higher temperatures, specimens retained their original structure. The improved radiation tolerance of compounds containing smaller lanthanides has previously been attributed to their ability to form radiation-induced phase transitions. No such transitions were observed here. - Highlights: • First ion-irradiation studies on a number of novel compounds including Pr_2TiO_5, Eu_2TiO_5 and Tb_2TiO_5. • Systematic in-situ ion-irradiation study of almost complete Ln_2TiO_5 series (Ln = lanthanides) with orthorhombic crystal structure type. • The first grazing incidence study of bulk irradiated Dy_2TiO_5 looking for irradiation induced phase transition.

  2. EPR and optical absorption studies of paramagnetic molecular ion (VO2+) in Lithium Sodium Acid Phthalate single crystal

    Science.gov (United States)

    Subbulakshmi, N.; Kumar, M. Saravana; Sheela, K. Juliet; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2017-12-01

    Electron Paramagnetic Resonance (EPR) spectroscopic studies of VO2+ ions as paramagnetic impurity in Lithium Sodium Acid Phthalate (LiNaP) single crystal have been done at room temperature on X-Band microwave frequency. The lattice parameter values are obtained for the chosen system from Single crystal X-ray diffraction study. Among the number of hyperfine lines in the EPR spectra only two sets are reported from EPR data. The principal values of g and A tensors are evaluated for the two different VO2+ sites I and II. They possess the crystalline field around the VO2+ as orthorhombic. Site II VO2+ ion is identified as substitutional in place of Na1 location and the other site I is identified as interstitial location. For both sites in LiNaP, VO2+ are identified in octahedral coordination with tetragonal distortion as seen from the spin Hamiltonian parameter values. The ground state of vanadyl ion in the LiNaP single crystal is dxy. Using optical absorption data the octahedral and tetragonal parameters are calculated. By correlating EPR and optical data, the molecular orbital bonding parameters have been discussed for both sites.

  3. Thermoelectric Response in Single Quintuple Layer Bi2Te3

    KAUST Repository

    Sharma, S.

    2016-10-05

    Because Bi2Te3 belongs to the most important thermoelectric materials, the successful exfoliation of a single quintuple layer has opened access to an interesting two-dimensional material. For this reason, we study the thermoelectric properties of single quintuple layer Bi2Te3 by considering both the electron and phonon transport. On the basis of first-principles density functional theory, the electronic and phononic contributions are calculated by solving Boltzmann transport equations. The dependence of the lattice thermal conductivity on the phonon mean free path is evaluated along with the contributions of the acoustic and optical branches. We find that the thermoelectric response is significantly better for p- than for n-doping. By optimizing the carrier concentration, at 300 K, a ZT value of 0.77 is achieved, which increases to 2.42 at 700 K.

  4. Synthesis and crystal structures of two α-bromoamides, (2'R,1S,2S)-N(2-bromopropanoyl)-2-amino-1-phenylpropane-1,3-diol and (2'S,5S,6S)-N(2-bromopropanoyl)-5-amino-6-phenyl-2-oxo-1,3,2-dioxathiane

    International Nuclear Information System (INIS)

    English, R.B.; Liddell, R.J.; Whiteley, C.G.

    1987-01-01

    One pair of diastereomeric bromoamides, (2'R,1S,2S)- and (2'S,1S,2S)-N(2-bromopropanoyl)-2-amino-1-phenylpropane-1,3-diol have been synthesized from ethyl 2-bromopropionate and an optically active amino-diol. The crystal structures of both were determined from single-crystal X-ray analyses. Both compounds are orthorhombic with space group P2 1 2 1 2 1 with Z = 4 in a unit cell of dimensions a 22,124(5),b 12,812(5), and c 4,886(5)A and a 15,510(5), b 9,707(5), and c 9,457(5)A. The proton chemical shifts of the groups attached to the asymmetric centre C(2'), and consequently, the identification of the configuration of the molecules, were resolved with the help of high-resolution nuclear magnetic resonance

  5. Synthesis of nanometre-thick MoO3 sheets

    Science.gov (United States)

    Kalantar-Zadeh, Kourosh; Tang, Jianshi; Wang, Minsheng; Wang, Kang L.; Shailos, Alexandros; Galatsis, Kosmas; Kojima, Robert; Strong, Veronica; Lech, Andrew; Wlodarski, Wojtek; Kaner, Richard B.

    2010-03-01

    The formation of MoO3 sheets of nanoscale thickness is described. They are made from several fundamental sheets of orthorhombic α-MoO3, which can be processed in large quantities via a low cost synthesis route that combines thermal evaporation and mechanical exfoliation. These fundamental sheets consist of double-layers of linked distorted MoO6 octahedra. Atomic force microscopy (AFM) measurements show that the minimum resolvable thickness of these sheets is 1.4 nm which is equivalent to the thickness of two double-layers within one unit cell of the α-MoO3 crystal.

  6. Chemical vapor deposition growth of single-crystalline cesium lead halide microplatelets and heterostructures for optoelectronic applications

    Institute of Scientific and Technical Information of China (English)

    Yiliu Wang; Xun Guan; Dehui Li; Hung-Chieh Cheng; Xidong Duan; Zhaoyang Lin; Xiangfeng Duan

    2017-01-01

    Orgaruc-inorganic hybrid halide perovskites,such as CH3NH3PbI3,have emerged as an exciting class of materials for solar photovoltaic applications;however,they are currently plagued by insufficient environmental stability.To solve this issue,all-inorganic halide perovskites have been developed and shown to exhibit significantly improved stability.Here,we report a single-step chemical vapor deposition growth of cesium lead halide (CsPbX3) microcrystals.Optical microscopy studies show that the resulting perovskite crystals predominantly adopt a square-platelet morphology.Powder X-ray diffraction (PXRD) studies of the resulting crystals demonstrate a highly crystalline nature,with CsPbC13,CsPbBr3,and CsPbI3 showing tetragonal,monoclinic,and orthorhombic phases,respectively.Scanning electron microscopy (SEM) and atomic force microscopy (AFM) studies show that the resulting platelets exhibit well-faceted structures with lateral dimensions of the order of 10-50 μm,thickness around 1 μm,and ultra-smooth surface,suggesting the absence of obvious grain boundaries and the single-crystalline nature of the individual microplatelets.Photoluminescence (PL) images and spectroscopic studies show a uniform and intense emission consistent with the expected band edge transition.Additionally,PL images show brighter emission around the edge of the platelets,demonstrating a wave-guiding effect in high-quality crystals.With a well-defined geometry and ultra-smooth surface,the square platelet structure can function as a whispering gallery mode cavity with a quality factor up to 2,863 to support laser emission at room temperature.Finally,we demonstrate that such microplatelets can be readily grown on a variety of substrates,including silicon,graphene,and other two-dimensional materials such as molybdenum disulfide,which can readily allow the construction of heterostructure optoelectronic devices,including a graphene/perovskite/ graphene vertically-stacked photodetector with

  7. Effects of Pb concentration on phase, microstructure and electrical properties of Bi3.25La0.75Ti3O12 ceramics

    International Nuclear Information System (INIS)

    Lawita, P.; Siriprapa, P.; Watcharapasorn, A.; Jiansirisomboon, S.

    2012-01-01

    In this work, effects of Pb-doping concentration on phase, microstructure and electrical properties of bismuth lead lanthanum titanate (Bi 1−x Pb x ) 3.25 La 0.75 Ti 3 O 12 or BPLT ceramics when x = 0, 0.01, 0.03, 0.05, 0.07, 0.09 and 0.1 were investigated. Phase analysis by X-ray diffraction indicated the existence of orthorhombic phase for all BPLT powders and ceramics. Microstructural investigation using scanning electron microscope showed that all ceramics composed mainly of plate-like grains. An increase in PbO doping content reduced not only diameter and thickness of the grains but also density of the ceramics. Electrical conductivity was found to decrease while dielectric constant increased with Pb-doping concentration. Small reduction of remanent polarization and coercive field was observed in Pb-doped samples. - Highlights: ► We prepared bismuth lead lanthanum titanate ceramics by a solid state mixed-oxide method. ► The optimum sintering temperature was found to be 1150 °C. ► BPLT ceramic was identified by X-ray diffraction method to possess an orthorhombic structure. ► All samples shows plate-like morphology with varying grain size and orientation. ► Increasing Pb-doping content tended to decrease electrical conductivity values.

  8. Enhancing the Photocatalytic Activity of Sr4 Al14 O25 : Eu2+ , Dy3+ Persistent Phosphors by Codoping with Bi3+ Ions.

    Science.gov (United States)

    García, Carlos R; Oliva, Jorge; Romero, Maria Teresa; Diaz-Torres, Luis A

    2016-03-01

    The photocatalytic activity of Bismuth-codoped Sr 4 Al 14 O 25 : Eu 2+ , Dy 3+ persistent phosphors is studied by monitoring the degradation of the blue methylene dye UV light irradiation. Powder phosphors are obtained by a combustion synthesis method and a postannealing process in reductive atmosphere. The XRD patterns show a single orthorhombic phase Sr 4 Al 14 O 25 : Eu 2+ , Dy 3+ , Bi 3+ phosphors even at high Bismuth dopant concentrations of 12 mol%, suggesting that Bi ions are well incorporated into the host lattice. SEM micrographs show irregular micrograins with sizes in the range of 0.5-20 μm. The samples present an intense greenish-blue fluorescence and persistent emissions at 495 nm, attributed to the 5d-4f allowed transitions of Eu 2+ . The fluorescence decreases as Bi concentration increases; that suggest bismuth-induced traps formation that in turn quench the luminescence. The photocatalytic evaluation of the powders was studied under both 365 nm UV and solar irradiations. Sample with 12 mol% of Bi presented the best MB degradation activity; 310 min of solar irradiation allow 100% MB degradation, whereas only 62.49% MB degradation is achieved under UV irradiation. Our results suggest that codoping the persistent phosphors with Bi 3+ can be an alternative to enhance their photocatalytic activity. © 2016 The American Society of Photobiology.

  9. Anisotropic and excellent magnetocaloric properties of La0.7Ca0.3MnO3 single crystal with anomalous magnetization

    International Nuclear Information System (INIS)

    Debnath, J.C.; Zeng, R.; Kim, J.H.; Chen, D.P.; Dou, S.X.

    2012-01-01

    Highlights: ► ΔS M shows a very large reversibility value at low field. ► The single crystal exhibits anisotropy in the MCE. ► La 0.7 Ca 0.3 MnO 3 is weakly itinerant ferromagnetic. ► No hysteresis loss is observed. - Abstract: Magnetic properties and the magnetocaloric effect (MCE) have been investigated in La 0.7 Ca 0.3 MnO 3 single crystal with applied field along both the ab-plane and the c-direction. Due to the magnetocrystalline anisotropy, the crystal exhibits anisotropy in the MCE. Upon application of a 5 T field, the magnetic entropy changes (ΔS M ), reaching values of 7.668 J/(kg K) and 6.412 J/(kg K) for both the ab-plane and the c-direction, respectively. A magnetic entropy change of 3.3 J/(kg K) was achieved for a magnetic field change of 1.5 T at the Curie temperature, T C = 245 K. Due to the absence of grains in the single crystal, the ΔS M distribution here is much more uniform than for gadolinium (Gd) and other polycrystalline manganites, which is desirable for an Ericsson-cycle magnetic refrigerator. For a field change of 5 T, the relative cooling power, RCP, reached 358.17 J/kg, while the maximum adiabatic temperature change of 5.33 K and a magnetoresistance (MR) ratio of 507.88% at T C were observed. We analysed the magnetization of La 0.7 Ca 0.3 MnO 3 single crystal at T C and estimated several parameters of spin fluctuation on the basis of a self-consistent renormalization theory of spin fluctuations, with reciprocal susceptibility above T C . We found that the magnetic property of La 0.7 Ca 0.3 MnO 3 is weakly itinerant ferromagnetic. A large reversible MCE and no hysteresis loss with a considerable value of refrigerant capacity indicate that La 0.7 Ca 0.3 MnO 3 single crystal is a potential candidate as a magnetic refrigerant.

  10. Guided Wave Propagation in a Gold Electrode Film on a Pb(Mg1/3Nb2/3)O3−33%PbTiO3 Ferroelectric Single Crystal Substrate

    International Nuclear Information System (INIS)

    Huang Nai-Xing; LÜ Tian-Quan; Zhang Rui; Wang Yu-Ling; Cao Wen-Wu

    2014-01-01

    Dispersion relations of Love mode acoustic guided waves propagation in Pb(Mg 1/3 Nb 2/3 )O 3 −33%PbTiO 3 (PMN-0.33 PT) single crystal with a gold electrode film are calculated. There is no cross coupling among Love wave modes, which is conducive to eliminating the cross interference between modes. The general formula is derived to precisely measure the thickness of the electrode. More acoustic energy would be concentrated inside the electrode with the increase of film thickness for a given frequency. Compared with the PZT-5 ceramic, [001] c poled PMN-33%PT single crystal has a slower attenuation of the amplitude of the acoustic guided wave. Therefore, single crystal is extremely suitable for making low loss acoustic wave devices with a high operating frequency

  11. Structural, optical and spectroscopical investigations into rare-earths perowskites RGaO{sub 3} (R=La, Pr, Nd) and NdBa-2Cu{sub 3}O{sub 7-{delta}}; Strukturelle, optische und spektroskopische Untersuchungen von Seltenen-Erd-Perowskiten RGaO{sub 3} (R=La, Pr, Nd) und NdBa{sub 2}Cu{sub 3}O{sub 7-{delta}}

    Energy Technology Data Exchange (ETDEWEB)

    Marti, W. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1995-07-01

    In this work I was engaged in rare-earth perovskites. Primarily I investigated the structure of the rare-earth gallates RGaO{sub 3} (R=La, Pr, Nd) as a function of the temperature by means of neutron diffraction and x-ray diffraction. As the high-T{sub c} superconductors these compounds belong to the family of the perovskites, they are ferroelastic and centro-symmetric. Because of the lanthanide-contraction all lattice constants and distortion parameters change systematically. The rare-earth-gallates RGaO{sub 3} (R=La, Pr, Nd) are promising substrates for epitaxy of high-T{sub c} superconductors like RBa{sub 2}Cu{sub 3}OO{sub 7-{delta}} because of their structure parameters and expansion coefficients. I succeeded in producing plane-parallel single-domain crystals by means of uniaxial stress. The first order phase transition was observable only in LaGaO{sub 3}. A structurally phase transition from orthorhombic to rhombohedral symmetry (high-temperature phase) occurs at 423 K. The hysteresis of the phase transition temperature of about 1.5 K was measured with single-domain crystals by means of neutron diffraction and polarized light microscopy. In NdGaO{sub 3} we determined the long-range, three-dimensional, antiferromagnetic ordering of the Nd{sup 3+}-ions below the ordering temperature at T{sub N}=0.97 K by means of magnetic neutron diffraction. The spin configuration could be described by a (--c{sub z})-mode. Measurements of the magnetic susceptibility confirm the easy direction of magnetization to be the c-axis. Below 300mK an additional nuclear spin polarization due to the hyperfine-interaction appears parallel to the electronic spins, which amounts to 70% at 10mK. Further I investigated the optical properties of the rare-earth gallates. The birefringence of plane-parallel, polished single-domain crystals with thickness up to 300 {mu}m was measured by means of orthoscopy and conoscopy. (author) figs., tabs., refs.

  12. Characterization of hierarchical α-MoO3 plates toward resistive heating synthesis: electrochemical activity of α-MoO3/Pt modified electrode toward methanol oxidation at neutral pH

    Science.gov (United States)

    Filippo, Emanuela; Baldassarre, Francesca; Tepore, Marco; Guascito, Maria Rachele; Chirizzi, Daniela; Tepore, Antonio

    2017-05-01

    The growth of MoO3 hierarchical plates was obtained by direct resistive heating of molybdenum foils at ambient pressure in the absence of any catalysts and templates. Plates synthesized after 60 min resistive heating typically grow in an single-crystalline orthorhombic structure that develop preferentially in the [001] direction, and are characterized by high resolution transmission electron microscopy, selected area diffraction pattern and Raman-scattering measurements. They are about 100-200 nm in thickness and a few tens of micrometers in length. As heating time proceeds to 80 min, plates of α-MoO3 form a branched structure. A more attentive look shows that primary plates formed at until 60 min could serve as substrates for the subsequent growth of secondary belts. Moreover, a full electrochemical characterization of α-MoO3 plates on platinum electrodes was done by cyclic voltammetric experiments, at pH 7 in phosphate buffer, to probe the activity of the proposed composite material as anode to methanol electro-oxidation. Reported results indicate that Pt MoO3 modified electrodes are appropriate to develop new an amperometric non-enzymatic sensor for methanol as well as to make anodes suitable to be used in direct methanol fuel cells working at neutral pH.

  13. Temperature induced Spin Switching in SmFeO3 Single Crystal

    Science.gov (United States)

    Cao, Shixun; Zhao, Huazhi; Kang, Baojuan; Zhang, Jincang; Ren, Wei

    2014-08-01

    The prospect of controlling the magnetization (M) of a material is of great importance from the viewpoints of fundamental physics and future applications of emerging spintronics. A class of rare-earth orthoferrites RFeO3 (R is rare-earth element) materials exhibit striking physical properties of spin switching and magnetization reversal induced by temperature and/or applied magnetic field. Furthermore, due to the novel magnetic, magneto-optic and multiferroic properties etc., RFeO3 materials are attracting more and more interests in recent years. We have prepared and investigated a prototype of RFeO3 materials, namely SmFeO3 single-crystal. And we report magnetic measurements upon both field cooling (FC) and zero-field cooling (ZFC) of the sample, as a function of temperature and applied magnetic field. The central findings of this study include that the magnetization of single-crystal SmFeO3 can be switched by temperature, and tuning the magnitude of applied magnetic field allows us to realize such spin switching even at room temperature.

  14. Percolative nature of A-site disordered La0.75Ca0.25-xSrxMnO3 manganites

    DEFF Research Database (Denmark)

    Venkatesh, R.; Yadam, Sankararao; Venkateshwarlu, D.

    2015-01-01

    Magnetic, resistive, and magnetoresistance measurements were used to investigate the percolative nature of A-site disordered La0.75Ca0.25-xSrxMnO3(x = 0, 0.10) manganites. La0.75Ca0.15Sr0.10MnO3 has an orthorhombic structure and second order magnetic phase transition indicates the presence of two...

  15. Hydrazine-hydrothermal syntheses, characterizations and photoelectrochemical properties of two quaternary chalcogenidoantimonates(III) BaCuSbQ{sub 3} (Q = S, Se)

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Chang; Hou, Peipei [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chai, Wenxiang [College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Tian, Jiawei; Zheng, Xuerong; Shen, Yaying; Zhi, Mingjia; Zhou, Chunmei [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Liu, Yi, E-mail: liuyimse@zju.edu.cn [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2016-09-15

    Two isostructural quaternary chalcogenidoantimonates(III) BaCuSbQ{sub 3} (Q = S, Se): BaCuSbS{sub 3} (1) and BaCuSbSe{sub 3} (2) have been successfully synthesized through a facile hydrazine-hydrothermal method. Both two compounds crystallize in the orthorhombic space group and feature a three-dimensional (3D) channeled [Cu{sub 2}Sb{sub 2}Q{sub 6}]{sup 4-} framework, which is constructed by the distorted tetrahedral CuQ{sub 4} and pyramid SbQ{sub 3} units via vertex sharing. Both optical properties and theoretical studies show 1 and 2 are semiconductors with narrow band gaps. In addition, their photoelectrochemical properties have been investigated. - Highlights: • BaCuSbQ{sub 3} (Q = S, Se) were synthesized through a hydrazine-hydrothermal method. • BaCuSbQ{sub 3} (Q = S, Se) feature a 3D framework by single-crystal X-ray diffraction. • Experimental and theoretical studies confirm BaCuSbQ{sub 3} (Q = S, Se) are semiconductors. • Photoelectrochemical properties of BaCuSbQ{sub 3} (Q = S, Se) have been investigated.

  16. A preliminary X-ray diffraction study of the tetragonal superconducting oxide LaBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Hervieu, M.; Nguyen, N.; Michel, C.

    1987-01-01

    X-ray diffraction study of LaBa 2 Cu 3 O 7-δ showed that this tetragonal oxide exhibits an ordered oxygen deficient perovskite structure. It appears that the oxygen vacancy distribution differs from that observed for the orthorhombic superconductor YBa 2 Cu 3 O 7-δ . A structural model is proposed and discussed [fr

  17. Sintering time effect on crystal structure and magnetic properties of Bi{sub 0.8}La{sub 0.2}FeO{sub 3} multiferroics

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Ompal, E-mail: om19901990@gmail.com; Agarwal, Ashish; Sanghi, Sujata; Singh, Jogender [Department of Applied Physics Guru Jambheshwar University of Science & Technology, Hisar – 125001 (Haryana) (India)

    2016-05-06

    Effect of sintering time over the structure and magnetic properties has been studied in Bi{sub 0.8}La{sub 0.2}FeO{sub 3} multiferroic ceramics prepared by solid state reaction technique. The structure changes with the advent mixed phase rhombohedral and orthorhombic symmetry to immaculate orthorhombic structure with sintering time from 2 to 3 hour, as revealed by means of the simulation of XRD patterns via Rietveld analysis through FullProf software. The M – H plots depict decent enhancement in magnetization with values of remnant magnetization (Mr) from 0.01868emu/g to 0.09357emu/g while the sintering time is varied from 2 to 3 hour. The metamagnetic transition may be attributed to the crumpling of the modulated spin cycloid existing inherently in the pristine compound. The presented study may have considerable impact in commercial as well as advanced electronic applications.

  18. Properties of MoO3 thin film polymorphs

    International Nuclear Information System (INIS)

    McCarron, E.M.; Carcia, P.F.

    1987-01-01

    Thin film polymorphs of molybdenum trioxide have been synthesized by RF sputtering. Films deposited on thermally floating substrates are polycrystalline and exhibit preferred orientation. Depending upon the oxygen partial pressure maintained during sputtering, the films can be made to crystallize in either the thermodynamically stable orthorhombic α MoO 3 form (unique 2D-layered structure) or the metastable monoclinic β MoO 3 phase (3D ReO 3 -related structure). Metastable β films can be converted thermally to the α phase and the transformation appears topotactic. Films deposited on the cooled substrates are amorphous. A correlation between the particular phase formed and adatom mobility is noted

  19. Optimization in the preparation of the YBa2Cu3O7-δ compound using BaCO3 and BaO2 reagents

    International Nuclear Information System (INIS)

    Bustamante D, A.; Flores S, J.

    2004-01-01

    The traditional superconductor YBa 2 Cu 3 O 7-δ (Y123) has an orthorhombic crystalline structure with spatial group Pmmm and its critical temperature is 90K. The literature reports the use of reagent BaCO 3 for the preparation by the solid state reaction which requires one calcination and two thermal treatments in oxygen flow at 950 o C. In this work we report the comparison in the preparation of Y123 using the BaO 2 reagent as another possibility for preparation; in this case we have used only two thermal treatments in oxygen flow at 950 o C; therefore reducing the costs in preparation. The powder XRD pattern of samples prepared with BaO 2 confirm a well crystallized phase an the diffraction lines of the main phase can be indexed with an orthorhombic unit cell. The ac susceptibility measurement in the range 5-100 K using a Quantum Design (SQUID) magnetometer for two samples confirms the superconductor behavior with critical temperature Tc ≅ 91 K. The critical temperatures for these systems were found taken account the derivatives of the susceptibility curves. Scanning Electron Microscopy (SEM) confirms the good behavior of the grains corresponding to both methods. (orig.)

  20. Crown ether complexes of lanthanoid and actinoid elements. Crystal and molecular structure of Nd(NO/sub 3/)/sub 3/(18-crown-6)

    Energy Technology Data Exchange (ETDEWEB)

    Bombieri, G; De Paoli, G; Benetollo, F [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi; Cassol, A [Padua Univ. (Italy)

    1980-01-01

    Nd(NO/sub 3/)/sub 3/.18-Crown-6 crystallizes in the orthorhombic system, space group Pbca with eight molecules in a cell of dimensions a = 15.512(9), b = 21.662(1), c = 12.141(6) A. The structure has been determined by Patterson heavy-atom methods and refined by full-matrix least squares to R = 0.038. The neodymium atom is coordinated by 6 oxygen atoms of the 18-crown-6 unit and by three bidentate nitrate groups; one on the more hindered side of the ring and two on the opposite side.

  1. 3D Printing/Additive Manufacturing Single Titanium Dental Implants: A Prospective Multicenter Study with 3 Years of Follow-Up.

    Science.gov (United States)

    Tunchel, Samy; Blay, Alberto; Kolerman, Roni; Mijiritsky, Eitan; Shibli, Jamil Awad

    2016-01-01

    This prospective 3-year follow-up clinical study evaluated the survival and success rates of 3DP/AM titanium dental implants to support single implant-supported restorations. After 3 years of loading, clinical, radiographic, and prosthetic parameters were assessed; the implant survival and the implant-crown success were evaluated. Eighty-two patients (44 males, 38 females; age range 26-67 years) were enrolled in the present study. A total of 110 3DP/AM titanium dental implants (65 maxilla, 45 mandible) were installed: 75 in healed alveolar ridges and 35 in postextraction sockets. The prosthetic restorations included 110 single crowns (SCs). After 3 years of loading, six implants failed, for an overall implant survival rate of 94.5%; among the 104 surviving implant-supported restorations, 6 showed complications and were therefore considered unsuccessful, for an implant-crown success of 94.3%. The mean distance between the implant shoulder and the first visible bone-implant contact was 0.75 mm (±0.32) and 0.89 (±0.45) after 1 and 3 years of loading, respectively. 3DP/AM titanium dental implants seem to represent a successful clinical option for the rehabilitation of single-tooth gaps in both jaws, at least until 3-year period. Further, long-term clinical studies are needed to confirm the present results.

  2. 3D Printing/Additive Manufacturing Single Titanium Dental Implants: A Prospective Multicenter Study with 3 Years of Follow-Up

    Directory of Open Access Journals (Sweden)

    Samy Tunchel

    2016-01-01

    Full Text Available This prospective 3-year follow-up clinical study evaluated the survival and success rates of 3DP/AM titanium dental implants to support single implant-supported restorations. After 3 years of loading, clinical, radiographic, and prosthetic parameters were assessed; the implant survival and the implant-crown success were evaluated. Eighty-two patients (44 males, 38 females; age range 26–67 years were enrolled in the present study. A total of 110 3DP/AM titanium dental implants (65 maxilla, 45 mandible were installed: 75 in healed alveolar ridges and 35 in postextraction sockets. The prosthetic restorations included 110 single crowns (SCs. After 3 years of loading, six implants failed, for an overall implant survival rate of 94.5%; among the 104 surviving implant-supported restorations, 6 showed complications and were therefore considered unsuccessful, for an implant-crown success of 94.3%. The mean distance between the implant shoulder and the first visible bone-implant contact was 0.75 mm (±0.32 and 0.89 (±0.45 after 1 and 3 years of loading, respectively. 3DP/AM titanium dental implants seem to represent a successful clinical option for the rehabilitation of single-tooth gaps in both jaws, at least until 3-year period. Further, long-term clinical studies are needed to confirm the present results.

  3. Growth from the melt of high-quality In2O3 and Ga2O3 single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Fornari, Roberto; Galazka, Zbigniew; Uecker, Reinhard; Irmscher, Klaus [Leibniz Institute for Crystal Growth, Max-Born-Str. 2, 12489 Berlin (Germany)

    2013-07-01

    Because of their interesting properties semiconducting oxides, in particular Ga{sub 2}O{sub 3} In{sub 2}O{sub 3}, have recently received much attention. However, as they were deposited as films on hetero-substrates their quality was quite poor. The growth of high-quality bulk Ga{sub 2}O{sub 3} and In{sub 2}O{sub 3} and manufacture of the corresponding substrates can allow the deposition of high-quality epilayers with lower residual carrier density and fewer extended defects. For this reason IKZ has undertaken an effort to grow large single crystals of these oxide compounds from the melt. Transparent semiconducting Ga{sub 2}O{sub 3} single crystals with diameter of about 20 mm and 50-60 mm long were grown by the Czochralski method along the b-axis, using an Iridium crucible and a dynamic protective atmosphere to minimize the dissociation of Ga{sub 2}O{sub 3} melt and ingot. In the case of In{sub 2}O{sub 3} the Czochralski technique is not applicable and it was necessary to develop a novel melt growth method. This new method indeed supplied crystals from which oriented substrates could be prepared. In this presentation the melt growth of Ga{sub 2}O{sub 3} and In{sub 2}O{sub 3} single crystals will be reviewed. An important feature of both materials is given by their strong sensitivity to thermal processing: the free carrier concentration and the absorption spectra drastically vary as a function of annealing temperature, duration and ambient. The possible causes are discussed.

  4. Growth of MoO3 nanostructured thin films as a function of O2-partial pressure

    Science.gov (United States)

    Sharma, Rabindar Kumar; Kumar, Prabhat; Reddy, G. B.

    2015-06-01

    In this report, we synthesized molybdenum trioxide (α-MoO3) nanostructured thin films (NSTs) with nanoflakes (NFs) on the Ni-coated glass substrates employing plasma assisted sublimation process (PASP) as a function of oxygen partial pressure (PO2). The effect of oxygen partial pressure on structural, morphological, and vibrational properties have been investigated systematically. The structural analysis divulged that all films deposited at different PO2 have pure orthorhombic phase, no impurity phase is detected under the limit of resolution. The morphological studies of samples is carried out by SEM, revealed that features as well as alignment of MoO3 NSTs can be monitored by PO2 and the sample having best features is obtained at 7.5×10-2 Torr. In addition, the more insight information is accomplished by TEM/HRTEM on the best featured sample, which confirmed the single crystalline nature of nanoflakes. The vibrational study of all samples are performed by FTIR, and strongly supports the XRD observations. All the results are in consonance with each other.

  5. Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)2

    International Nuclear Information System (INIS)

    Meng, Chang-Yu; Geng, Lei; Chen, Wen-Ting; Wei, Ming-Fang; Dai, Kai; Lu, Hong-Yan; Cheng, Wen-Dan

    2015-01-01

    Highlights: • The new polar compound Pb 2 (SeO 3 )(NO 3 ) 2 was synthesized by the conventional hydrothermal method. • The compound was characterized structurally and optically, showing SHG efficiency about 2 times that of KDP. • The electronic band structures and density of states are investigated theoretically. - Abstract: A new polar compound Pb 2 (SeO 3 )(NO 3 ) 2 was synthesized by the conventional facile hydrothermal method at middle temperature 200 °C and characterized by X-ray single crystal diffraction, powder diffraction, UV–vis−NIR optical absorption spectrum and infrared spectrum. It crystallizes in the orthorhombic system, space group Pmn2 1 with a = 5.4669(3) Å, b = 10.3277(6) Å, c = 7.2610(4) Å, V = 409.96(4) Å 3 . The compound features a 2D [Pb 2 (SeO 3 )] 2 ∞ architectures composed of SeO 3 and PbO 2 /PbO 3 units. Two unequivalent N(1)O 3 and N(2)O 3 units is inserted between adjacent [Pb 2 (SeO 3 )] 2 ∞ layers to stabilize the whole crystal structure. Second-harmonic generation (SHG) efficiency has been evaluated for powder Pb 2 (SeO 3 )(NO 3 ) 2 samples, showing about 2 times that of KDP reference. Moreover, the compound can achieve I-type phase-matching according to measurements by the Kurtz–Perry method. Theoretical investigations based on the first-principle DFT method were also performed to gain further insights into the crystal structure and optical properties relationship. The calculated band gap value of 3.38 eV is consistent with the optical reflectance measurements value of 3.76 eV

  6. Effect of the annealing temperature on the structural and magnetic behaviors of 0.875La{sub 0.6}Ca{sub 0.4}MnO{sub 3}/0.125La{sub 0.6}Sr{sub 0.4}MnO{sub 3} composition

    Energy Technology Data Exchange (ETDEWEB)

    Gharsallah, H. [Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Institut Préparatoire aux Études d’Ingénieur de Sfax, Université de Sfax, BP 1172, 3018 Sfax (Tunisia); Bejar, M., E-mail: bejar_moez@yahoo.fr [Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Dhahri, E. [Laboratoire de Physique Appliquée, Faculté des Sciences, Université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Hlil, E.K. [Institut Néel, CNRS Université J. Fourier, BP166, 38042 Grenoble (France); Sajieddine, M. [Laboratoire de Physique et Mécanique des Matériaux, Faculté des Sciences et Techniques, Université Sultan Moulay Slimane, BP 523, 23000 Béni-Mellal (Morocco)

    2016-03-01

    The polycrystalline compounds of La{sub 0.6}Ca{sub 0.4}MnO{sub 3} (S0C1) and La{sub 0.6}Sr{sub 0.4}MnO{sub 3} (S1C0) were prepared using the citric–gel method. With the resultant nanoparticle powders having crystallite size of 22.51 nm from S0C1 and 27.39 nm from S1C0, the 0.875(S0C1)0.125(S1C0) composition was sintered at different temperatures: SC. 4-1 (at 700 °C), SC. 4-2 (at 900 °C), SC. 4-3 (at 1100 °C) and SC. 4-4 (at 1300 °C). XRD data were analyzed by Rietveld refinement technique. The two S0C1 and S1C0 mother compounds were found to crystallize in the rhombohedral and orthorhombic structure, respectively. The compounds sintered at 700 °C (SC. 4-1) and 900 °C (SC. 4-2) were found to present the two rhombohedral and orthorhombic phases corresponding to the mother compounds, which indicates that no interfacial reaction occurs. However, when augmenting the sintering temperature, the formation of the 0.875(S0C1)0.125(S1C0) new phase was observed. These observations were confirmed from the magnetization study, which revealed that the SC. 4-1 and SC. 4-2 compounds present two magnetic transitions temperature corresponding to the two mother compounds. For higher sintering temperature (1100 and 1300 °C), we have noted the presence of a new magnetic transition corresponding to the composition 0.875(S0C1)0.125(S1C0) compound. The variation of the M(T) curves were discussed in terms of the orthorhombic distortion σ{sup 2}(Mn–O). - Highlights: • Polycrystalline samples of S0C1 and S1C0 were prepared via citric-gel method. • 0.875(S0C1)0.125(S1C0) mixture was sintered at different temperatures. • The magnetic study revealed the presence of two magnetic transitions. • The M(T) curves variation were discussed in term of the orthorhombic distortion.

  7. Influence of domain on grain size effects of the dielectric properties of BaTiO{sub 3} nanoceramics and nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Fang Chao, E-mail: yyohjh@sina.com [Department of Electrical and Electronic Engineering, Wuhan Polytechnic University, Wuhan 430023 (China); Chen Liangyan [Department of Electrical and Electronic Engineering, Wuhan Polytechnic University, Wuhan 430023 (China); Zhou Dongxiang [Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan City Hubei Province 430074 (China)

    2013-01-15

    The dielectric property of BaTiO{sub 3} nanoparticles and nanoceramics has been studied on the basis of Ginsburg-Landau-Devonshire thermodynamic theory. In this paper, considering nanodomains, Landau coefficients have been written as a function of grain size, and the dielectric constant of the material has been calculated at a variety of temperatures and grain size. The results indicate that with decreasing grain size, the dielectric peak decreases. The two lower dielectric peaks of the orthorhombic-rhombohedral phase and tetragonal-orthorhombic phase move to higher temperature, while cubic-tetragonal phase dielectric peak moves to lower temperature. The dielectric constant of BaTiO{sub 3} ceramics decreases with decreasing grain size. The dielectric constant peak at room temperature is at the grain size which is larger than the critical grain size 17-30 nm. The calculated result is consistent with the experimental data.

  8. Ellipsometric studies of ErMnO3 single crystals

    DEFF Research Database (Denmark)

    Babonas, G.-J.; Grivel, Jean-Claude; Reza, A.

    2007-01-01

    Ellipsometric studies of ErMnO3 single crystals have been carried out in the spectral range of 1-5 eV by means of photometric ellipsometers. Experimental ellipsometric data were analysed in the uniaxial crystal model. For the first time, the components of dielectric function of ErMnO3 were...

  9. Polymorphic phase transition and morphotropic phase boundary in Ba{sub 1-x}Ca{sub x}Ti{sub 1-y}Zr{sub y}O{sub 3} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Abdessalem, M. Ben; Aydi, S.; Aydi, A.; Abdelmoula, N.; Khemakhem, H. [Universite de Sfax, Faculte des Sciences de Sfax (FSS), Laboratoire des Materiaux Multifonctionnels et Applications (LaMMA) LR16ES18, B.P.1171, Sfax (Tunisia); Sassi, Z. [Laboratoire de Genie Electrique et Ferroelectricite (LGEF) de L' INSA de Lyon, Lyon (France)

    2017-09-15

    This paper deals with Ca and Zr co-doped BaTiO{sub 3} (BCTZ{sub (x,} {sub y)}) (x = 0.1, 0.13, 0.2 and y = 0.05, 0.1, 0.15). These ceramics were prepared using the conventional solid state method. The symmetry, dielectric properties, Raman spectroscopy, ferroelectric behavior and piezoelectric effect were examined. X-ray diffraction (XRD) results display that morphotropic boundary occurs from tetragonal to orthorhombic region of BCZT{sub (x=0.1,} {sub 0.2,} {sub y=0.05,} {sub 0.1)} and polymorphic phase transitions from tetragonal to orthorhombic, orthorhombic to rhombohedral regions of BCZT{sub (x=0.13,} {sub y=0.1)}. The evolution of the Raman spectra was investigated as a function of compositions at room temperature, in correlation with XRD analysis and dielectric measurements. We note that the substitution of Ca in Ba site and Zr ions in Ti site slightly decreased the cubic-tetragonal temperature transition (T{sub C}) and increased the orthorhombic-tetragonal (T{sub 1}) and rhombohedral-orthorhombic (T{sub 2}) temperatures transitions. The ferroelectric properties were examined by a P-E hysteresis loop. The two parameters ΔT{sub 1} and ΔT{sub 2} are defined as ΔT{sub 1} = T{sub C} - T{sub 1} and ΔT{sub 2} = T{sub C} - T{sub 2}, they come close to T{sub C} for x = 0.13, y = 0.1, which reveals that this composition is around the polymorphic phase. The excellent piezoelectric coefficient of d{sub 33} = 288 pC N{sup -1}, the electromechanical coupling factor k{sub p} = 40%, high constant dielectric 9105, coercive field E{sub c} = 0.32 (KV mm{sup -1}) and remanent polarization P{sub r} = 0.1 (μc mm{sup -2}) were obtained for composition x = 0.13, y = 0.1. (orig.)

  10. Ultrahigh intercalation pseudocapacitance of mesoporous orthorhombic niobium pentoxide from a novel cellulose nanocrystal template

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Lingping; Zhang, Chuangfang; Wang, Jitong; Long, Donghui, E-mail: longdh@mail.ecust.edu.cn; Qiao, Wenming; Ling, Licheng

    2015-01-15

    A facile biotemplating method has been developed to prepare mesoporous orthorhombic nobium pentoxide (T-Nb{sub 2}O{sub 5}) films with ultrahigh lithium ion (Li{sup +}) intercalation pseudocapacitance. Nanorod-like cellulose nanocrystals (CNs) with 5–10 nm in width and 100–300 nm in length are produced by the hydrolysis of cotton, which can serve as a novel soft templating agent enabling the straightforward synthesis of mesoporous T-Nb{sub 2}O{sub 5} films. By varying the niobic-to-template ratio, it is possible to tune the surface area and crystallite dimension of the Nb{sub 2}O{sub 5} films. The obtained T-Nb{sub 2}O{sub 5} films show typical capacitive-dominated behaviour in the sweep rate range of 1–20 mV s{sup −1}. It delivers an initial intercalation capacity of 644 C g{sup −1} at a current density of 0.625 A g{sup −1}, corresponding to x = 1.83 for Li{sub x}Nb{sub 2}O{sub 5}, and can still keep relatively stable capacity of 560 C g{sup −1} after 300 cycles. Moreover, its excellent high-rate capability (450 C g{sup −1} at 12.5 A g{sup −1}) and wider temperature adaptability present here suggests the promising of T-Nb{sub 2}O{sub 5} as high-energy pseudocapacitor electrode with superior intercalation capacitive behaviour. - Graphical abstract: We developed a facile and sustainable method to prepare T-Nb{sub 2}O{sub 5} nanocrystals using novel nanorod-like cellulose nanocrystals (CNs) as soft templates. The T-Nb{sub 2}O{sub 5} nanocrystals exhibited unprecedented Li{sup +} intercalation pseudocapacitance, excellent cycle performance and good high-and-low temperature tolerance performance.

  11. 3-4.5 μm continuously tunable single mode VECSEL

    Science.gov (United States)

    Fill, M.; Felder, F.; Rahim, M.; Khiar, A.; Zogg, H.

    2012-11-01

    We present continuously tunable Vertical External Cavity Surface Emitting Lasers (VECSEL) in the mid-infrared. The structure based on IV-VI semiconductors is epitaxially grown on a Si-substrates. The VECSEL emit one single mode, which is mode hop-free tunable over 50-100 nm around the center wavelength. In this work, two different devices are presented, emitting at 3.4 μm and 3.9 μm, respectively. The lasers operate near room temperature with thermoelectric stabilization. They are optically pumped, yielding an output power >10 mWp. The axial symmetric emission beam has a half divergence angle of <3.3∘.

  12. Three-dimensional (3-D) video systems: bi-channel or single-channel optics?

    Science.gov (United States)

    van Bergen, P; Kunert, W; Buess, G F

    1999-11-01

    This paper presents the results of a comparison between two different three-dimensional (3-D) video systems, one with single-channel optics, the other with bi-channel optics. The latter integrates two lens systems, each transferring one half of the stereoscopic image; the former uses only one lens system, similar to a two-dimensional (2-D) endoscope, which transfers the complete stereoscopic picture. In our training centre for minimally invasive surgery, surgeons were involved in basic and advanced laparoscopic courses using both a 2-D system and the two 3-D video systems. They completed analog scale questionnaires in order to record a subjective impression of the relative convenience of operating in 2-D and 3-D vision, and to identify perceived deficiencies in the 3-D system. As an objective test, different experimental tasks were developed, in order to measure performance times and to count pre-defined errors made while using the two 3-D video systems and the 2-D system. Using the bi-channel optical system, the surgeon has a heightened spatial perception, and can work faster and more safely than with a single-channel system. However, single-channel optics allow the use of an angulated endoscope, and the free rotation of the optics relative to the camera, which is necessary for some operative applications.

  13. Gadolinium scandium germanide, Gd2Sc3Ge4

    Directory of Open Access Journals (Sweden)

    Sumohan Misra

    2009-04-01

    Full Text Available Gd2Sc3Ge4 adopts the orthorhombic Pu5Rh4-type structure. The crystal structure contains six sites in the asymmetric unit: two sites are statistically occupied by rare-earth atoms with Gd:Sc ratios of 0.967 (4:0.033 (4 and 0.031 (3:0.969 (3, one site (.m. symmetry is occupied by Sc atoms, and three distinct sites (two of which with .m. symmetry are occupied by Ge atoms. The rare-earth atoms form two-dimensional slabs with Ge atoms occupying the trigonal-prismatic voids.

  14. Precipitation of Nd-Ca carbonate solid solution at 25 degrees C

    International Nuclear Information System (INIS)

    Carroll, S.A.

    1993-01-01

    The formation of a Nd-Ca carbonate solid solution was studied by monitoring the reactions of calcite with aqueous Nd, orthorhombic NdOHCO 3 (s) with aqueous Ca, and calcite with hexagonal Nd-carbonate solid phase as a function of time at 25 degrees C and controlled pCO 2 (g). All experiments reached steady state after 200 h of reaction. The dominant mechanism controlling the formation of the solid solution was precipitation of a Nd-Ca carbonate phase from the bulk solution as individual crystals or at the orthorhombic NdOHCO 3 (s)-solution interface. The lack of Nd adsorption or solid solution at the calcite-solution interface suggests that the solid solution was orthorhombic and may be modeled as a mixture of orthorhombic NdOHCO 3 (s) and aragonite. Orthorhombic NdOHCO 3 (s) was determined to be the stable Nd-carbonate phase in the Nd-CO 2 -H 2 O system at pCO 2 (g) 0.1 atmospheres at 25 degrees C. The equilibrium constant corrected to zero ionic strength for orthorhombic NdOHCO 3 (s) solubility is 10 10.41(±0.29) for the following: NdOHCO 3 (s) + 3H + = Nd 3+ + CO 2 (g) + H 2 O. Results are discussed in relation to radioactive waste disposal by burial, and specifically in relation to americium chemistry

  15. Experimental and density functional theory (DFT): A dual approach to probe the key properties of creatininium L-tartrate monohydrate single crystal for nonlinear optical applications

    Science.gov (United States)

    Thirumurugan, R.; Babu, B.; Anitha, K.; Chandrasekaran, J.

    2017-12-01

    A novel organic nonlinear optical (NLO) material, creatininium L-tartrate monohydrate (CTM) was synthesized and it was grown as single crystals with optical quality. 1H and 13C NMR spectral studies were performed and molecular structure of synthesized CTM compound was confirmed. Single crystal X-ray diffraction (SXRD) analysis confirmed that CTM was crystallized in orthorhombic system with non-centrosymmetric (NCS), P212121, space group. The grown crystal exhibited admirable properties such as second harmonic generation efficiency (SHG) (1.9 times KDP), and high laser damage threshold (LDT) value of 3.7 GW cm-2. CTM crystal displayed high transparency (∼60%) in the visible and near-IR region with low cut-off wavelength at 249 nm. Photoluminescence study confirmed blue wavelength emission (∼463 nm) of grown crystal. Thermal and mechanical behaviours have been successfully analysed for grown crystals. The dielectric studies were carried out for grown crystal as a function of frequencies at different temperatures. Hirshfeld surface and fingerprint plots provided the percentage of individual interactions contributed by each atom. Moreover, density functional theory (DFT) calculations have been employed to probe the frontier molecular orbitals (FMOs) and first hyperpolarizability (β) analysis of the optimized CTM structure. These results validated CTM as a suitable NLO candidate and were discussed in this work.

  16. Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: applications to HfO2 in its cubic and orthorhombic phase

    International Nuclear Information System (INIS)

    Ponce, C A; Casali, R A; Caravaca, M A

    2008-01-01

    By means of the ab initio all-electron new full-potential linear-muffin-tin orbitals method, calculations were made for elastic constants C 11 , C 12 and C 44 for Si, ZrO 2 and HfO 2 in their cubic phase, and constants C 11 , C 22 , C 33 , C 12 , C 13 , C 23 , C 44 , C 55 and C 66 for HfO 2 in its orthorhombic phase. Using the Voigt and Reuss theory, estimations were made for polycrystals of their bulk, shear and Young moduli, and Poisson coefficients. The speed of elastic wave propagations and Debye temperatures were estimated for polycrystals built from Si and the above mentioned compounds. The semicore 4f 14 electrons should be included in the valence set of Hf atom in this all-electron approach if accurate results for elastic properties under pressures are looked for

  17. Vibrational, DFT, thermal and dielectric studies on 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1)

    Science.gov (United States)

    Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

    2014-01-01

    A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a = 15.5150(6) Å, b = 12.9137(6) Å, c = 17.8323(6) Å, α = β = γ = 90° and V = 3572.8(2) (Å)3. The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. 1H and 13C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

  18. The new silver borate Ag{sub 3}B{sub 5}O{sub 9}

    Energy Technology Data Exchange (ETDEWEB)

    Sohr, Gerhard; Falkowski, Viktoria; Huppertz, Hubert, E-mail: hubert.huppertz@uibk.ac.at

    2015-05-15

    Single crystals of Ag{sub 3}B{sub 5}O{sub 9} were obtained via high-pressure synthesis at 3 GPa and 600 °C, using a Walker-type multianvil high-pressure device. Ag{sub 3}B{sub 5}O{sub 9} crystalizes with a=674.7(2), b=943.5(2), c=1103.5(2) pm, V=0.7025(2) nm{sup 3}, and Z=4 in the noncentrosymmetric space group P2{sub 1}2{sub 1}2{sub 1} (no. 19). The orthorhombic structure was refined from 3740 independent reflections with R1=0.0496 and wR2=0.587 (all data). It is built up from infinite corner-sharing chains of BO{sub 4} tetrahedra along the a axis, which are interconnected by BO{sub 3} groups to form a network. In the structure, three crystallographically independent sites are occupied with Ag{sup +} cations exhibiting argentophillic interactions. The synthetic conditions as well as the results of the single crystal structure analysis are presented. - Graphical abstract: Noncentrosymmetric silver borate: During investigations in the system Ag–B–O, a new noncentrosymmetric silver borate Ag{sub 3}B{sub 5}O{sub 9} was discovered. The new structure type is built up from corner-sharing BO{sub 3} and BO{sub 4} groups, forming a network. Argentophillic interactions are clearly indicated by the Ag{sup +}⋯Ag{sup +} distances present in the structure. - Highlights: • A noncentrosymmetric borate Ag{sub 3}B{sub 5}O{sub 9} is accessible via high-pressure synthesis. • Ag{sub 3}B{sub 5}O{sub 9} is the second high-pressure silver borate. • Ag{sup +}⋯Ag{sup +} distances in Ag3B5O9 clearly indicate the presence of argentophillic interactions.

  19. X-ray-diffraction and absorption-spectrophotometric studies of AmI/sub 3/ and AmOI

    Energy Technology Data Exchange (ETDEWEB)

    Haire, R.G.; Young, J.P.; Peterson, J.R.

    1983-01-01

    The anhydrous tri-iodides and the oxyiodide of americium were investigated by X-ray diffraction and absorption spectrophotometry. From the X-ray analysis of the tri-iodide, an orthorhombic form (PuBr/sub 3/-type structure) has been identified, which is isostructural with the lighter actinide (U-Pu) tri-iodides. A hexagonal form (BiI/sub 3/-type structure) of the tri-iodide was also found. The transition temperature for converting the orthorhombic form to the hexagonal form was established to be 400 +- 30/sup 0/C. Room temperature lattice parameters for the tri-iodide are: (1) a/sub 0/ = 0.428(4), b/sub 0/ = 1.394(1) and c/sub 0/ = 0.9974(7) nm for the orthorbombic form; and (2) a/sub 0/ = 0.7637(4) and c/sub 0/ = 2.091(2) nm for the hexagonal form. Tetragonal parameters for the oxyiodide are a/sub 0/ = 0.4010(3) and c/sub 0/ = 0.9038(6) nm. From differences in the absorption spectra of the solids at 25/sup 0/C, it is possible to differentiate between these three materials by absorption spectrophotometry.

  20. 3D high- and super-resolution imaging using single-objective SPIM.

    Science.gov (United States)

    Galland, Remi; Grenci, Gianluca; Aravind, Ajay; Viasnoff, Virgile; Studer, Vincent; Sibarita, Jean-Baptiste

    2015-07-01

    Single-objective selective-plane illumination microscopy (soSPIM) is achieved with micromirrored cavities combined with a laser beam-steering unit installed on a standard inverted microscope. The illumination and detection are done through the same objective. soSPIM can be used with standard sample preparations and features high background rejection and efficient photon collection, allowing for 3D single-molecule-based super-resolution imaging of whole cells or cell aggregates. Using larger mirrors enabled us to broaden the capabilities of our system to image Drosophila embryos.

  1. Scintillation and optical properties of Ce{sup 3+}-doped CaGdAl{sub 3}O{sub 7} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Masaki, E-mail: masaki.mori.mz4@ms.naist.jp [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama-cho, Ikoma-shi, Nara 630-0192 (Japan); Nakauchi, Daisuke; Okada, Go [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama-cho, Ikoma-shi, Nara 630-0192 (Japan); Fujimoto, Yutaka [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579 (Japan); Kawaguchi, Noriaki [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama-cho, Ikoma-shi, Nara 630-0192 (Japan); Koshimizu, Masanori [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579 (Japan); Yanagida, Takayuki [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama-cho, Ikoma-shi, Nara 630-0192 (Japan)

    2017-06-15

    The single crystals of 0, 0.6, 1, 1.6 and 2 mol% Ce doped CaGdAl{sub 3}O{sub 7} (Ce:CGAM) were grown by the Floating Zone method, and investigated on photoluminescence (PL) and scintillation properties. In the PL spectra, a broad emission appeared over 380–500 nm under 280 and 360 nm excitations with the quantum yield of 33.8–38.8%. Under a vacuum ultraviolet excitation (90 nm) using a synchrotron source, non-doped CGAM single crystal showed broad emissions over 250–650 nm. The PL decay time profiles followed a monotonic exponential decay with a decay time constant of around 33 ns. The scintillation spectra were similar to those of PL. All of the samples exhibited a clear photoabsorption peak and Compton edge in the pulse height spectra measured under {sup 137}Cs γ-ray irradiation, and the absolute scintillation light yield (LY) was highest for the 2% Ce-doped sample with the value of 3300±300 ph/MeV. The scintillation decay profiles were approximated by a third order exponential decay function, and the extracted decay time of Ce{sup 3+} emission component was around 36–44 ns. Among all the samples, 2%Ce:CGAM single crystal sample showed the best afterglow level as a scintillator under X-ray irradiation. - Highlights: •Ce{sup 3+}-doped CaGdAl{sub 3}O{sub 7} single crystals were synthesized by the FZ method. •Optical and scintillation properties of Ce{sup 3+}-doped CaGdAl{sub 3}O{sub 7} were investigated. •Photoabsorption peak in a pulse height spectrum was clearly observed under γ-rays.

  2. Single-frame 3D human pose recovery from multiple views

    NARCIS (Netherlands)

    Hofmann, M.; Gavrila, D.M.

    2009-01-01

    We present a system for the estimation of unconstrained 3D human upper body pose from multi-camera single-frame views. Pose recovery starts with a shape detection stage where candidate poses are generated based on hierarchical exemplar matching in the individual camera views. The hierarchy used in

  3. Influence of electron beam irradiation on electrical, structural, magnetic and thermal properties of Pr{sub 0.8}Sr{sub 0.2}MnO{sub 3} manganites

    Energy Technology Data Exchange (ETDEWEB)

    Christopher, Benedict [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Rao, Ashok, E-mail: ashokanu_rao@rediffmail.com [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Petwal, Vikash Chandra; Verma, Vijay Pal; Dwivedi, Jishnu [Industrial Accelerator Section, PSIAD, Raja Ramanna Centre for Advanced Technology, Indore 452012, M.P. (India); Lin, W.J. [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China); Kuo, Y.-K., E-mail: ykkuo@mail.ndhu.edu.tw [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China)

    2016-12-01

    In this communication, the effect of electron beam (EB) irradiation on the structural, electrical transport and thermal properties of Pr{sub 0.8}Sr{sub 0.2}MnO{sub 3} manganites has been investigated. Rietveld refinement of XRD data reveals that all samples are single phased with orthorhombic distorted structure (Pbnm). It is observed that the orthorhombic deformation increases with EB dosage. The Mn–O–Mn bond angle is found to increase with increase in EB dosage, presumably due to strain induced by these irradiations. Analysis on the measured electrical resistivity data indicates that the small polaron hopping model is operative in the high temperature region for pristine as well as EB irradiated samples. The electrical resistivity in the entire temperature region has been successfully fitted with the phenomenological percolation model which is based on phase segregation of ferromagnetic metallic clusters and paramagnetic insulating regions. The Seebeck coefficient (S) of the pristine as well as the irradiated samples exhibit positive values, indicating that holes is the dominant charge carriers. The analysis of Seebeck coefficient data confirms that the small polaron hopping mechanism governs the thermoelectric transport in the high temperature region. In addition, Seebeck coefficient data also is well fitted with the phenomenological percolation model. The behavior in thermal conductivity at the transition is ascribed to the local anharmonic distortions associated with small polarons. Specific heat measurement indicates that electron beam irradiation enhances the magnetic inhomogeneity of the system.

  4. Determination of temperature-dependent thermal conductivity of a BaSnO{sub 3−δ} single crystal by using the 3ω method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hyung Joon; Kim, Tai Hoon; Lee, Woong-Jhae; Chai, Yisheng; Kim, Jae Wook; Jwa, Yeon Jae; Chung, Sukhwan; Kim, Seon Joong; Sohn, Egon [Center for Novel States of Complex Materials Research, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of); Institute of Applied Physics, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of); Lee, Seung Min [Hanbeam Corporation Ltd, Iui-dong 906-5, Yeongtong-gu, Suwon-si, Gyeonggi-do (Korea, Republic of); Choi, Ki-Young [Center for Novel States of Complex Materials Research, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of); Institute of Applied Physics, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of); Kim, Kee Hoon, E-mail: khkim@phya.snu.ac.kr [Center for Novel States of Complex Materials Research, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of); Institute of Applied Physics, Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of)

    2014-06-01

    Highlights: • This is the first report about thermal conductivity of BaSnO{sub 3−δ} single crystals. • We report the successful κ measurement of the crystals by employing the 3ω method. • The BaSnO{sub 3−δ} single crystal can be a good perovskite substrate with high κ. • We found that phonons mainly contribute to the heat transport in BaSnO{sub 3−δ}. - Abstract: The single crystal of the electron doped BaSnO{sub 3−δ} system has been recently found to have high electrical mobility (up to 320 cm{sup 2} V{sup −1} s{sup −1}) at room temperature and excellent oxygen stability. Although thermal conductivity (κ) of the BaSnO{sub 3−δ} single crystal is an important physical quantity, the κ measurement by the conventional DC method has been difficult due to the limited crystal size. Herein, we report the first measurement of κ by using the 3ω method from ∼20 to 300 K in the oxygen deficient BaSnO{sub 3−δ} single crystal with carrier concentration of ∼10{sup 18} cm{sup −3}. We found that κ is proportional to T{sup −1} above 50 K, indicating that phonons mainly contribute to the heat transport. Moreover, the electronic contribution is determined as ∼4% of the measured κ from the Wiedemann–Franz law. The κ value is 0.132 W cm{sup −1} K{sup −1} at room temperature and is increased progressively at lower temperatures, becoming overall larger than that of the SrTiO{sub 3} single crystal. Our results thus point out that BaSnO{sub 3−δ} can be a good substrate for growing transparent electronic thin films with the perovskite structure.

  5. Ferroelectric InMnO{sub 3}: Growth of single crystals, structure and high-temperature phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Bekheet, Maged F., E-mail: maged.bekheet@ceramics.tu-berlin.de [Fachbereich Material‐ und Geowissenschaften, Technische Universität Darmstadt, Alarich-Weiss-Straße 2, 64287 Darmstadt (Germany); Fachgebiet Keramische Werkstoffe / Chair of Advanced Ceramic Materials, Institut für Werkstoffwissenschaften und -technologien, Technische Universität Berlin, Hardenbergstraße 40, 10623 Berlin (Germany); Svoboda, Ingrid; Liu, Na [Fachbereich Material‐ und Geowissenschaften, Technische Universität Darmstadt, Alarich-Weiss-Straße 2, 64287 Darmstadt (Germany); Bayarjargal, Lkhamsuren [Institut für Geowissenschaften, Goethe-Universität, Altenhöferallee 1, d-60438 Frankfurt a.M. (Germany); Irran, Elisabeth [Institut für Chemie, Technische Universität Berlin, Straße des 17, Juni 135, 10623 Berlin (Germany); Dietz, Christian; Stark, Robert W.; Riedel, Ralf [Fachbereich Material‐ und Geowissenschaften, Technische Universität Darmstadt, Alarich-Weiss-Straße 2, 64287 Darmstadt (Germany); Gurlo, Aleksander [Fachgebiet Keramische Werkstoffe / Chair of Advanced Ceramic Materials, Institut für Werkstoffwissenschaften und -technologien, Technische Universität Berlin, Hardenbergstraße 40, 10623 Berlin (Germany)

    2016-09-15

    To understand the origin of the ferroelectricity in InMnO{sub 3}, single crystals with average size of 1 mm were grown in PbF{sub 2} flux at 950 °C. The results of single crystal X-ray diffraction, second harmonic generation and piezoresponse force microscopy studies of high-quality InMnO{sub 3} single crystals reveal that the room-temperature state in this material is ferroelectric with P6{sub 3}cm symmetry. The polar InMnO{sub 3} specimen undergoes a reversible phase transition from non-centrosymmetric P6{sub 3}cm structure to a centrosymmetric P6{sub 3}/mmc structure at 700 °C as confirmed by the in situ high-temperature Raman spectroscopic and synchrotron X-ray diffraction experiments. - Graphical abstract: Piezoresponse fore microscopy (PFM) studies of high quality InMnO{sub 3} single crystal revealed that the room-temperature state of this material is ferroelectric with a clear cloverleaf pattern corresponding to six antiphase ferroelectric domains with alternating polarization ±P{sub z}. Display Omitted - Highlights: • InMnO{sub 3} single crystals with average size of 1 mm were grown in PbF{sub 2} flux at 950 °C. • The room-temperature state of InMnO{sub 3} is ferroelectric with polar P6{sub 3}cm structure. • PolarInMnO{sub 3} reversibly transforms to a centrosymmetric P6{sub 3}/mmc structure above 700 °C.

  6. Warm white light generation from single phase Sr{sub 3}Y(PO{sub 4}){sub 3}:Dy{sup 3+}, Eu{sup 3+} phosphors with near ultraviolet excitation

    Energy Technology Data Exchange (ETDEWEB)

    Huang, B.Y. [School of Physics & Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); Feng, B.L. [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275 (China); Luo, L., E-mail: luoli@gdut.edu.cn [School of Physics & Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); Han, C.L. [School of Physics & Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006 (China); He, Y.T.; Qiu, Z.R. [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275 (China)

    2016-10-15

    Highlights: • Novel single phase phosphors were synthesized in an ambient air atmosphere. • A direct band gap about 4.5 eV of the host is calculated for the first time. • It is suitable for near UV chip excitation. • It emits warm white light with better CIE and lower CCT over previous reports. • The thermal quenching is similar to that of YAG:0.06Ce{sup 3+} commercial phosphor. - Abstract: Novel Sr{sub 3}Y(PO{sub 4}){sub 3}:Dy{sup 3+}, Eu{sup 3+} (SYP:Dy{sup 3+}, Eu{sup 3+}) phosphors were synthesized by a standard solid-state reaction under an ambient air atmosphere and their structural and optical properties were investigated. XRD and diffuse reflectance spectra (DRS) were used to explore structural properties. The former showed that single phase phosphors were obtained and that the rare earth ions entered into the cubic host by substituting the smaller Y{sup 3+} ions and thereby enlarging the unit cell. The DRS indicated that the host has a direct bandgap of 4.5 eV. Under 393 nm excitation, a strong and stable warm white light emission with high color purity was achieved in SY{sub 0.92}P:0.06Dy{sup 3+}, 0.04Eu{sup 3+}. The energy transfer from Dy{sup 3+} to Eu{sup 3+} ions was investigated and the related mechanism was discussed based on the optical spectra and emission decay curves. The thermal quenching of emission is similar to that of YAG:0.06Ce{sup 3+}. The results show the single phase phosphor is potential in warm white LED.

  7. Positron annihilation in thermally quenched YBa2Cu3O7-x

    International Nuclear Information System (INIS)

    Hong Zhang; Xiao-Gang Wang; Yao-Xian Fu

    1988-01-01

    Trapping effects related directly with the oxygen vacancy in YBa 2 Cu 3 O 7-x are studied by the aid of positron lifetime and positron annihilation Doppler energy spectra of a thermally quenched sample. Results indicate that the trapping center is linearly related with the oxygen vacancy. Vacancies are ordered in the orthorhombic phase and disordered in the tetragonal phase on the Cu-O plane

  8. LES of hypersonic flow over a 3D single-fin

    OpenAIRE

    Fang, J.; Yao, Y.; Lu, L.; Zheng, Y.

    2015-01-01

    LES of hypersonic flow passing a 3D single-fin at Mach 5 and Re∞=3.7×107/m was conducted using a newly developed 7th-order low-dissipation monotonicity-preserving NS solver with dynamic Smagorinsky subgrid model. The simulation captures salient flow phenome such as shock systems, flow separation structures, and turbulence characteristics. It was found that in the reverse flow region, the streamwise elongated coherent structures are regenerated beneath the main separation vortex, almost immedi...

  9. Lattice collapse and quenching of magnetism in CaFe2As2 under pressure: A single-crystal neutron and x-ray diffraction investigation

    International Nuclear Information System (INIS)

    Goldman, A.I.; Kreyssig, A.; Prokes, K.; Pratt, D.K.; Argyriou, D.N.; Lynn, J.W.; Nandi, S.; Kimber, S.A.J.; Chen, Y.; Lee, Y.B.; Samolyuk, G.; Leao, J.B.; Poulton, S.J.; Bud'ko, S.L.; Ni, N.; Canfield, P.C.; Harmon, B.N.; McQueeney, R.J.

    2009-01-01

    Single-crystal neutron and high-energy x-ray diffraction measurements have identified the phase lines corresponding to transitions among the ambient-pressure paramagnetic tetragonal (T), the antiferromagnetic orthorhombic (O), and the nonmagnetic collapsed tetragonal (cT) phases of CaFe 2 As 2 . We find no evidence of additional structures for pressures of up to 2.5 GPa (at 300 K). Both the T-cT and O-cT transitions exhibit significant hysteresis effects, and we demonstrate that coexistence of the O and cT phases can occur if a nonhydrostatic component of pressure is present. Measurements of the magnetic diffraction peaks show no change in the magnetic structure or ordered moment as a function of pressure in the O phase, and we find no evidence of magnetic ordering in the cT phase. Band-structure calculations show that the transition into the cT phase results in a strong decrease in the iron 3d density of states at the Fermi energy, consistent with a loss of the magnetic moment.

  10. The intermediate phase and low wave number phonon modes in antiferroelectric (Pb{sub 0.97}La{sub 0.02}) (Zr{sub 0.60}Sn{sub 0.40−y}Ti{sub y})O{sub 3} ceramics discovered from temperature dependent Raman spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Xiaojuan; Guo, Shuang [Department of Electronic Engineering, East China Normal University, Shanghai 200241 (China); Hu, Zhigao, E-mail: zghu@ee.ecnu.edu.cn [Department of Electronic Engineering, East China Normal University, Shanghai 200241 (China); Chen, Xuefeng; Wang, Genshui [Key Laboratory of Inorganic Functional Materials and Devices, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai 200050 (China); Dong, Xianlin; Chu, Junhao [Department of Electronic Engineering, East China Normal University, Shanghai 200241 (China)

    2016-05-15

    Optical phonons and phase transitions of (Pb{sub 0.97}La{sub 0.02}) (Zr{sub 0.60}Sn{sub 0.40−y}Ti{sub y})O{sub 3} (PLZST 97/2/60/40-100y/100y) ceramics with different compositions have been investigated by x-ray diffraction and temperature dependent Raman spectra. From the temperature dependence of low wavenumber phonon modes, two phase transitions (antiferroelectric orthorhombic to intermediate phase and intermediate phase to paraelectric cubic phase) were detected. The intermediate phase could be the coexistence one of antiferroelectric orthorhombic and ferroelectric rhombohedral phase. In addition, two modes (a soft mode and an anharmonic hopping central mode) were found in the high temperature paraelectric cubic phase. On cooling, the anharmonic hopping central mode splits into two modes in the terahertz range. Moreover, the antiferrodistortive mode appears in the antiferroelectric orthorhombic phase. Based on the analysis, the phase diagram of PLZST ceramics can be well improved. - Highlights: • The evolution of phonon modes in antiferroelectric PLZST ceramics. • An intermediate phase was found between orthorhombic and cubic phase. • The phase diagram of PLZST ceramics can be well improved.

  11. Utilization of Snail (Achatina fulica Shell Waste for Synthesis of Calcium Tartrate Tetrahydrate (CaC4H4O6.4H2O Single Crystals in Silica Gel

    Directory of Open Access Journals (Sweden)

    Imam Sakdi

    2012-01-01

    Full Text Available Snail (Achatina fulica shell waste is massively produced by many home industries in Indonesia, especially in East Java. The snail shell is known for high calcium; therefore it is potential to be used as calcium source of supernatant in the synthesis of piezoeletric material, such as single crystal of calcium tartrate tetrahydrate (CaTT. The aim of this research is to study the synthesis and characterization of CaTT or CaC4H4O6.4H2O from snail shell waste in silica gel. Supernatant solution of CaCl2 was prepared from CaO, which previously made by calcinating the shell at 1000°C, and then reacted with HCl 1,5M. Synthesis of CaTT was conducted in a single-tube reaction at room temperature in which silica gel was used as growth medium with gelling time of 10 days and growth time of 2 weeks. The pH of gel and CaCl2 concentration were varied, 3.00; 3.50; 4.00; 4.50; 5.00; and 0.27; 0.36; 0.45; 0.54 M respectively, in order to obtain optimum condition of the synthesis, which is indicated from crystal yields. The synthesized crystals were characterized by atomic adsorption spectrophotometry (AAS, infrared spectroscopy (IR and powder X-ray diffraction (XRD. Experimental data shows that optimum condition was obtained at pH of 3.50 and [CaCl2] of 0.45M with yield of 69.37%. The obtained single crystal has clear color and octahedral-like shape with size ranged between 4 – 9 mm. Analysis data by FTIR and powder XRD confirmed that the obtained crystal was CaTT single crystals with crystal system of orthorhombic.

  12. A highly triflated rare-earth ion in [Eu(O_3SCF_3)_8]"5"-

    International Nuclear Information System (INIS)

    Bruns, Joern; Kluener, Thorsten; Kraeuter, Jessica; Wickleder, Mathias S.; Krueger, Sascha; Adlung, Matthias; Wickleder, Claudia; Niehaus, Oliver; Poettgen, Rainer

    2015-01-01

    The reaction of Eu_2O_3 with fuming nitric acid, trifluormethanesulfonic acid, and its anhydride in torch-sealed glass ampoules at 120 C gave the europium compound (NO)_5[Eu(O_3SCF_3)_8] (orthorhombic, Fddd, Z=16, a=1932.69(4), b=2878.44(7), c=2955.12(7) pm, V=16439.7(7) Aa"3). The compound exhibits the [Eu(O_3SCF_3)_8]"5"- anion showing for the first time a lanthanide ion that is exclusively coordinated by eight triflate anions. The anion has been further investigated by DFT calculations, which also allowed clear assignment of the vibrational spectra. Moreover, magnetochemical and luminescence measurements gave additional insight into the properties of this complex. The luminescence spectra revealed that the Eu"3"+ ions are in a pseudo D_4_d symmetric environment. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Pressure-induced phase transitions in Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Souza Filho, A.G. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil)]. E-mail: agsf@fisica.ufc.br; Faria, J.L.B.; Freire, P.T.C.; Ayala, A.P.; Sasaki, J.M.; Melo, F.E.A.; Mendes Filho, J. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil); Araujo, E.B. [Departamento de Fisica e Quimica, Universidade Estadual de Sao Paulo, Campus de Ilha Solteira, Ilha Solteira, SP (Brazil); Eiras, J.A. [Departamento de Fisica, Universidade Federal de Sao Carlos, Sao Carlos, SP (Brazil)

    2001-08-20

    A Raman study of structural changes in the Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} (PZT) system under hydrostatic pressures up to 5.0 GPa is presented. We observe that externally applied pressure induces several phase transitions in PZT ceramics among phases with orthorhombic (A{sub O}), rhombohedral low-temperature (R{sub LT}), and rhombohedral high-temperature (R{sub HT}) symmetries (all found in PZT at ambient pressure and room temperature). Each of the compositions investigated (0.02{<=}x{<=}0.14) exhibits a high-pressure phase with orthorhombic (O{sub I'}) symmetry. We further report a detailed study of the pressure dependence of Raman frequencies to elucidate the phase transitions and to provide a set of pressure coefficients for the high-pressure phases. (author)

  14. Single-crystal perovskite CH3NH3PbBr3 prepared by cast capping method for light-emitting diodes

    Science.gov (United States)

    Nguyen, Van-Cao; Katsuki, Hiroyuki; Sasaki, Fumio; Yanagi, Hisao

    2018-04-01

    In this study, electroluminescence from single crystals of CH3NH3PbBr3 perovskite is explored. The cast capping method was applied to fabricate simple devices with an ITO/CH3NH3PbBr3/ITO structure. The devices showed a low operation voltage of 2 V and a pure green luminescence with full width at half maximum of ∼20 nm. However, the emission occurring at the crystal edges demonstrated blinking with a subsecond time interval, which is similar to the previously reported photoluminescence behavior of nanocrystal perovskites. This electroluminescence blinking may provide new insight into the recombination processes depending on the carrier traps and defects of emission layers in perovskite light-emitting devices.

  15. Phonon anomalies in optical spectra of LiNbO3 single crystals

    Directory of Open Access Journals (Sweden)

    ANDREJA VALCIC

    2004-06-01

    Full Text Available LiNbO3 single crystals were grown by the Czochralski technique in an air atmosphere. The critical crystal diameter Dc = 1.5 cm and the critical rate of rotation wc = 35 rpm were calculated by equations from the hydrodynamics of the melt. The domain inversion was carried out at 1430 K using a 3.75 V/cm electric field for 10 min. The obtained crystals were cut, polished and etched to determine the presence of dislocations and single domain structures. The optical properties were studied by infrared and Raman spectroscopy as a function of temperature. With decreasing temperature, an atypical behaviour of the phonon modes could be seen in the ferroelectrics LiNbO3. The obtained results are discussed and compared with published data.

  16. DFT investigation of NH{sub 3}, PH{sub 3}, and AsH{sub 3} adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Buasaeng, Prayut; Rakrai, Wandee [Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44000 (Thailand); Wanno, Banchob [Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150 (Thailand); Tabtimsai, Chanukorn, E-mail: tabtimsai.c@gmail.com [Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44000 (Thailand)

    2017-04-01

    Highlights: • Transition metal-doped single wall carbon nanotubes and their adsorption with NH{sub 3}, PH{sub 3} and AsH{sub 3} molecules were investigated using a DFT method. • Adsorptions of NH{sub 3}, PH{sub 3} and AsH{sub 3} molecules on pristine single wall carbon nanotubeswere improved by transition metal doping. • Structural and electronic properties of single wall carbon nanotubes were significantly changed by transition metal doping and gas adsorptions. - Abstract: The adsorption properties of ammonia (NH{sub 3}), phosphine (PH{sub 3}), and arsine (AsH{sub 3}) on pristine and transition metal- (TM = Sc, Ti, V, and Cr) doped (5,5) armchair single-walled carbon nanotubes (SWCNTs) were theoretically investigated. The geometric and electronic properties and adsorption abilities for the most stable configuration of NH{sub 3}, PH{sub 3}, and AsH{sub 3} adsorptions on pristine and TM-doped SWCNTs were calculated. It was found that the binding abilities of TMs to the SWCNT were in the order: Cr > V > Sc > Ti. However, the adsorption energy showed that the pristine SWCNT weakly adsorbed gas molecules and its electronic properties were also insensitive to gas molecules. By replacing a C atom with TM atoms, all doping can significantly enhance the adsorption energy of gas/SWCNT complexes and their adsorption ability was in the same order: NH{sub 3} > PH{sub 3} > AsH{sub 3}. A remarkable increase in adsorption energy and charge transfer of these systems was expected to induce significant changes in the electrical conductivity of the TM-doped SWCNTs. This work revealed that the sensitivity of SWCNT-based chemical gas adsorptions and sensors can be greatly improved by introducing an appropriate TM dopant. Accordingly, TM-doped SWCNTs are more suitable for gas molecule adsorptions and detections than the pristine SWCNT.

  17. Synthesis and characterization of a pentadentate Schiff base N3O2 ligand and its neutral technetium(V) complex. X-ray structure of (N,N'-3-azapentane-1,5-diylbis(3-(1-iminoethyl)-6-methyl-2H-pyran-2,4(3H)-dionato)(3-)-O,O',N,N',N double-prime)oxotechnetium(V)

    International Nuclear Information System (INIS)

    Shuang Liu; Rettig, S.J.; Orvig, C.

    1991-01-01

    Preparations of a potentially pentadentate ligand, N,N'-3-azapentane-1,5-diylbis(3-(1-iminoethyl)-6-methyl-2H-pyran-2,4-(3H)-dione) (H 3 apa), and its neutral technetium(V) complex, [TcO(apa)], are described. The 13 C and 1 H NMR, infrared, optical, and mass spectra of the pentadentate ligand and its technetium(V) complex are reported. The X-ray structure of [TcO(apa)] has been determined. Crystals are orthorhombic, space group Pbca, with a = 12.833 (2) angstrom, b = 33.320 (5) angstrom, c = 9.942(4) angstrom, V = 4251 (2) angstrom, and Z = 8. The structure was solved by Patterson and Fourier methods and was refined by full-matrix least-squares procedures to R = 0.028 and R W = 0.032 for 4054 reflections with I ≥ 3σ(I). The technetium(V) complex has a highly distorted octahedral coordination geometry comprising a [TcO] 3+ core and the triply deprotonated pentadentate ligand wrapping around the metal center. One of the two oxygen donor atoms of the pentadentate ligand is located trans to the Tc double-bond O bond while the remaining four donor atoms, N 3 O, occupy the equatorial sites. The distance between the deprotonated N(1) atom to the Tc center is significantly shorter than a normal Tc-N single bond length of 2.10 angstroms, but longer than that for a Tc-N triple bond. 1 H NMR spectral data reveal a rigid solution structure for the complex, which undergoes no conformational and configurational exchange at temperatures up to 50C

  18. Scintillation activity in an unirradiated single crystal of 3-hydroxyxanthine

    International Nuclear Information System (INIS)

    Cooke, D.W.; Jahan, M.S.; Alexander, C. Jr.

    1976-01-01

    A method of growing single crystals (approximately 4mm long) of 3-hydroxyxanthine is described. Observed scintillations occurring in an unirradiated single crystal of this potent oncogen as the temperature is lowered from 300 to 90 K are shown. It was found that these scintillations occur upon heating or cooling and do not diminish in activity as the number of heating and cooling cycles increase. It was found that a short duration u.v. exposure would terminate the scintillation activity and various attempts (such as annealing and pressure changes) to rejuvenate them were unsuccessful. With these observations in mind speculation is made concerning the mechanisms associated with the production of purine N-oxide derivatives. (U.K.)

  19. New orthorhombic derivative of CaCu{sub 5}-type structure: RNi{sub 4}Si compounds (R=Y, La, Ce, Sm, Gd–Ho), crystal structure and some magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V., E-mail: morozkin@general.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Knotko, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty, Moscow State University, Leninskie Gory, Moscow 119992 (Russian Federation); Yuan, Fang; Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario, Canada L8S 4M1 (Canada); Nirmala, R. [Indian Institute of Technology Madras, Chennai 600036 (India)

    2013-12-15

    The crystal structure of new YNi{sub 4}Si-type RNi{sub 4}Si (R=Y, La, Ce, Sm, Gd–Ho) compounds has been established using powder X-ray diffraction. The YNi{sub 4}Si structure is a new structure type, which is orthorhombic derivative of CaCu{sub 5}-type structure (space group Cmmm N 65, oC12). GdNi{sub 4}Si and DyNi{sub 4}Si compounds order ferromagnetically at 25 and 19 K, respectively whereas YNi{sub 4}Si shows antiferromagnetic nature. At 15 K, DyNi{sub 4}Si shows second antiferromagnetic-like transition. The magnetic moment of GdNi{sub 4}Si at 5 K in 50 kOe field is ∼7.2 μ{sub B}/f.u. suggesting a completely ordered ferromagnetic state. The magnetocaloric effect of GdNi{sub 4}Si is calculated in terms of isothermal magnetic entropy change and it reaches the maximum value of −12.8 J/kg K for a field change of 50 kOe near T{sub C} ∼25 K. - Graphical abstract: The RNi{sub 4}Si (R=Y, La, Ce, Sm, Gd–Ho) compounds crystallize in new YNi{sub 4}Si-type structure which is orthorhombic derivative of the basic CaCu{sub 5}-type structure. GdNi{sub 4}Si and DyNi{sub 4}Si compounds show the ferromagnetic-like ordering, whereas.YNi{sub 4}Si has the antiferromagnetic nature. The GdNi{sub 4}Si demonstrates the big magnetocaloric effect near temperature of ferromagnetic ordering. The relationship between initial CaCu{sub 5}-type DyNi{sub 5} and YNi{sub 4}Si-type DyNi{sub 4}Si lattices.

  20. Note: Time-gated 3D single quantum dot tracking with simultaneous spinning disk imaging

    International Nuclear Information System (INIS)

    DeVore, M. S.; Stich, D. G.; Keller, A. M.; Phipps, M. E.; Hollingsworth, J. A.; Goodwin, P. M.; Werner, J. H.; Cleyrat, C.; Lidke, D. S.; Wilson, B. S.

    2015-01-01

    We describe recent upgrades to a 3D tracking microscope to include simultaneous Nipkow spinning disk imaging and time-gated single-particle tracking (SPT). Simultaneous 3D molecular tracking and spinning disk imaging enable the visualization of cellular structures and proteins around a given fluorescently labeled target molecule. The addition of photon time-gating to the SPT hardware improves signal to noise by discriminating against Raman scattering and short-lived fluorescence. In contrast to camera-based SPT, single-photon arrival times are recorded, enabling time-resolved spectroscopy (e.g., measurement of fluorescence lifetimes and photon correlations) to be performed during single molecule/particle tracking experiments