WorldWideScience

Sample records for cubic spinel structure

  1. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

    Åsbrink, S.; Waskowska, A.; Olsen, J. Staun

    1998-01-01

    It has been observed that the fee spinel NiMn2O4 transforms to a tetragonal structure at about 12 GPa. The tetragonal phase does not revert to the cubic phase upon decompression and its unit-cell constants at ambient pressure are a(0)=8.65(8) and c(0)=7.88(15) Angstrom (distorted fee). Within thr......). The bulk modulus of the cubic phase is 206(4) GPa....

  2. The bulk modulus of cubic spinel selenides: an experimental and theoretical study

    DEFF Research Database (Denmark)

    Waskowska, A.; Gerward, Leif; Olsen, J.S.

    2009-01-01

    It is argued that mainly the selenium sublattice determines the overall compressibility of the cubic spinel selenides, AB2Se4, and that the bulk modulus for these compounds is about 100GPa. The hypothesis is supported by experiments using high-pressure X-ray diffraction and synchrotron radiation...

  3. Hierarchical surface atomic structure of a manganese-based spinel cathode for lithium-ion batteries.

    Science.gov (United States)

    Lee, Sanghan; Yoon, Gabin; Jeong, Minseul; Lee, Min-Joon; Kang, Kisuk; Cho, Jaephil

    2015-01-19

    The increasing use of lithium-ion batteries (LIBs) in high-power applications requires improvement of their high-temperature electrochemical performance, including their cyclability and rate capability. Spinel lithium manganese oxide (LiMn2O4) is a promising cathode material because of its high stability and abundance. However, it exhibits poor cycling performance at high temperatures owing to Mn dissolution. Herein we show that when stoichiometric lithium manganese oxide is coated with highly doped spinels, the resulting epitaxial coating has a hierarchical atomic structure consisting of cubic-spinel, tetragonal-spinel, and layered structures, and no interfacial phase is formed. In a practical application of the coating to doped spinel, the material retained 90% of its capacity after 800 cycles at 60 °C. Thus, the formation of an epitaxial coating with a hierarchical atomic structure could enhance the electrochemical performance of LIB cathode materials while preventing large losses in capacity.

  4. Spinel type twins of the new cubic Er{sub 6}Zn{sub 23}Ge compound

    Energy Technology Data Exchange (ETDEWEB)

    Solokha, Pavlo; De Negri, Serena; Saccone, Adriana [Genova Univ. (Italy). Dipt. di Chimica e Chimica Industriale; Proserpio, Davide M. [Univ. degli Studi di Milano (Italy). Dipt. di Chimica; Samara State Univ. (Russian Federation). Samara Center for Theoretical Materials Science (SCTMS)

    2016-04-01

    The crystal structure of the new Er{sub 6}Zn{sub 23}Ge intermetallic compound was established by X-ray diffraction analysis on a twinned crystal (space group Fm anti 3m, Wyckoff sequence: f{sup 2}edba, cF120-Zr{sub 6}Zn{sub 23}Si, a=12.7726(6) Aa). The crystal is composed of two nearly equal size domains, whose mutual orientation is described by a 180 rotation around the cubic [111] axis, i.e. a spinel-type twinning law, not common for intermetallics. Applying the nanocluster approach, Er{sub 6}Ge octahedra and centered two-shell Zn{sub 45} clusters were found as structural building blocks, filling the crystal space in a NaCl-like arrangement. This description was adopted to interpret the twinning in terms of stacking faults in the fcc cubic close packed arrangement. Moreover, the assembly of the nanocluster units is proposed as a possible mechanism for crystal growth and twin formation, in agreement with the principle of the interface energy minimization. Experimental conditions such as supersaturation and co-formation of other phases are also considered as favorable factors for Er{sub 6}Zn{sub 23}Ge twin formation.

  5. Structural Characterization of Spinel Zinc Aluminate Nanoparticles Prepared By Coprecipitation Method

    Science.gov (United States)

    Sunder, Shyam; Rohilla, Sunil; Kumar, Sushil; Aghamkar, Praveen

    2011-12-01

    Zinc aluminate is well known wide bandgap semiconductor with cubic spinel structure and transparent for wavelength greater than 320 nm. Therefore, ZnAl2O4 can be used for ultraviolet photoelectronic devices. Furthermore, spinel zinc aluminate is useful in many reactions as catalytic support. Moreover, zinc aluminate can be used as second phase in glaze layer of white ceramics to improve wear resistance and to preserve whiteness. In present study cubic spinel zinc aluminate nanoparticles have been synthesized from aqueous solution of Zn(NO3)2.6H2O (0.1 M) and Al(NO3)2.9H2O (0.2 M) using chemical coprecipitation technique. Ammonium hydroxide was used as precipitating agent and pH was maintained between 8 to 9. The precipitated slurry was filtered and washed several times with deionized double distilled water and dried at 110 °C. The fine powder was annealed at different temperatures from 600 °C to 900 °C for 4h in temperature controlled furnace. Structural characterization of annealed samples was carried out via X-ray Diffraction (XRD), and Fourier Transform Infrared spectroscopy (FTIR). XRD patterns reveal that zinc aluminate samples were cubic spinel nanoparticles and grain size determined by Debye-Scherrer formula is from 5 to 16 nm.

  6. Vanadium-spinel composites for structural applications in hostile environments

    Energy Technology Data Exchange (ETDEWEB)

    Schwarz, R.B.; Wetteland, C.J.; Shen, T.D. [and others

    1997-05-01

    Vanadium-spinel composites are promising materials for structural applications in radiation environments. Powders of two Vanadium-spinel composites, 20/80 vol. %, were prepared by (a) ball milling mixtures of vanadium and spinel powders (alloy VSLP) and (b) through a self-sustained reaction synthesis of vanadium, MgO, and Al powders (alloy VSHP). These powders were consolidated by hot isostatic pressing. Most of the V and spinel domains in the the compacts are sub-micron in size. The compacts have K{sub c} toughness values of 3.9, about three times the toughness obtained by hipping mixtures of commercial powders.

  7. High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Waskowska, A [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50 422 Wroclaw (Poland); Gerward, L [Department of Physics, Technical University of Denmark, 2800 Kongens Lyngby, Denmark (Denmark); Olsen, J Staun [Niels Bohr Institute, Oersted Laboratory, University of Copenhagen, 2100 Copenhagen (Denmark); Feliz, M [Universitat Jaume I - Campus de Riu Sec, Departament de Ciences Experimentals, Apartat 224, Castellon (Spain); Llusar, R [Universitat Jaume I - Campus de Riu Sec, Departament de Ciences Experimentals, Apartat 224, Castellon (Spain); Gracia, L [Universitat Jaume I - Campus de Riu Sec, Departament de Ciences Experimentals, Apartat 224, Castellon (Spain); Marques, M [Departamento de QuImica FIsica y AnalItica, Universidad de Oviedo, E-33006 Oviedo (Spain); Recio, J M [Departamento de QuImica FIsica y AnalItica, Universidad de Oviedo, E-33006 Oviedo (Spain)

    2004-01-14

    The high-pressure structural behaviour of the cubic spinel CdCr{sub 2}Se{sub 4} (space group Fd3barm) and tetragonal CdGa{sub 2}Se{sub 4} (I4bar) has been investigated experimentally and theoretically in order to understand the large difference in compressibility between the two selenides. The experimental values of the bulk modulus for these compounds are 101(2) and 48(2) GPa, respectively. These values compare well with 92 and 44 GPa obtained from first-principles calculations based on the density functional theory formalism. The observed difference in compressibility between the cubic and tetragonal structures can be understood in terms of polyhedral analysis. In a hypothetical cubic spinel structure Fd3barm), the calculated bulk modulus for CdGa{sub 2}Se{sub 4} is 85 GPa. This value together with the experimental and theoretical results for CdCr{sub 2}Se{sub 4} suggest that the selenium-based cubic spinels should have a bulk modulus about 100 GPa, which is half the value found for the oxide spinels.

  8. Superhard BC(3) in cubic diamond structure.

    Science.gov (United States)

    Zhang, Miao; Liu, Hanyu; Li, Quan; Gao, Bo; Wang, Yanchao; Li, Hongdong; Chen, Changfeng; Ma, Yanming

    2015-01-01

    We solve the crystal structure of recently synthesized cubic BC(3) using an unbiased swarm structure search, which identifies a highly symmetric BC(3) phase in the cubic diamond structure (d-BC(3)) that contains a distinct B-B bonding network along the body diagonals of a large 64-atom unit cell. Simulated x-ray diffraction and Raman peaks of d-BC(3) are in excellent agreement with experimental data. Calculated stress-strain relations of d-BC(3) demonstrate its intrinsic superhard nature and reveal intriguing sequential bond-breaking modes that produce superior ductility and extended elasticity, which are unique among superhard solids. The present results establish the first boron carbide in the cubic diamond structure with remarkable properties, and these new findings also provide insights for exploring other covalent solids with complex bonding configurations.

  9. Structural phase transition in CuFe{sub 2}O{sub 4} spinel

    Energy Technology Data Exchange (ETDEWEB)

    Balagurov, A. M., E-mail: bala@nf.jinr.ru; Bobrikov, I. A.; Maschenko, M. S.; Sangaa, D.; Simkin, V. G. [Joint Institute for Nuclear Research (Russian Federation)

    2013-09-15

    A structural transition with a reduction in symmetry of the high temperature cubic phase (sp. gr. Fd3m) to the tetragonal phase (sp. gr. I4{sub 1}/amd) and the appearance of a ferrimagnetic structure occur in CuFe{sub 2}O{sub 4} copper ferrite at T Almost-Equal-To 440 Degree-Sign C. It is established by an experiment on a high-resolution neutron diffractometer that the temperature at which long-range magnetic order occurs is higher than that of tetragonal phase formation. When cooling CuFe{sub 2}O{sub 4} spinel from 500 Degree-Sign C, the equilibrium coexistence of both phases is observed in a fairly wide temperature range ({approx}40 Degree-Sign C). The composition studied is a completely inverse spinel in the cubic phase, and in the tetragonal phase the inversion parameter does not exceed few percent (x = 0.06 {+-} 0.04). At the same time, the phase formed upon cooling has a classical value of tetragonal distortion ({gamma} Almost-Equal-To 1.06). The character of temperature changes in the structural parameters during the transition from cubic to tetragonal phase indicates that this transition is based on the Jahn-Teller distortion of (Cu,Fe)O{sub 6} octahedra rather than the mutual migration of copper and iron atoms.

  10. Photoelectrochemical properties of ferrites with the spinel structure

    NARCIS (Netherlands)

    Haart, L.G.J. De; Blasse, G.

    1985-01-01

    The photoelectrochemical properties of the ferrites ZnFe2O4, MgFe2O4 and Li0.5O4 with the spinel structure are reported. The ferrites seem reasonable candidates for photoanodes in a photoelectrochemical cell, because of their 2.2 eV bandgap. The results show, however, that the visible absorptivity,

  11. The special symplectic structure of binary cubics

    CERN Document Server

    Slupinski, Marcus

    2009-01-01

    Let $k$ be a field of characteristic not 2 or 3. Let $V$ be the $k$-space of binary cubic polynomials. The natural symplectic structure on $k^2$ promotes to a symplectic structure $\\omega$ on $V$ and from the natural symplectic action of $\\textrm{Sl}(2,k)$ one obtains the symplectic module $(V,\\omega)$. We give a complete analysis of this symplectic module from the point of view of the associated moment map, its norm square $Q$ (essentially the classical discriminant) and the symplectic gradient of $Q$. Among the results are a symplectic derivation of the Cardano-Tartaglia formulas for the roots of a cubic, detailed parameters for all $\\textrm{Sl}(2,k)$ and $\\textrm{Gl}(2,k)$-orbits, in particular identifying a group structure on the set of $\\textrm{Sl}(2,k)$-orbits of fixed nonzero discriminant, and a purely symplectic generalization of the classical Eisenstein syzygy for the covariants of a binary cubic. Such fine symplectic analysis is due to the special symplectic nature inherited from the ambient excepti...

  12. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    Science.gov (United States)

    Cady, Susan G.

    1997-01-01

    Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

  13. Local atomic structure in cubic stabilized zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Villella, P.; Conradson, S. D.; Espinosa-Faller, F. J.; Foltyn, S. R.; Sickafus, K. E.; Valdez, J. A.; Degueldre, C. A.

    2001-09-01

    X-ray-absorption fine structure measurements have been used to elucidate the local atomic structure of quaternary Zr, Y, Er, Ce/U cubic stabilized zirconia. These compounds display more complicated local environments than those reported for simpler binary systems. While the shortest cation-O distances are similar to those found in the binary cubic stabilized compounds, responding to the different sizes of the cations, we have identified large distortions in the first-shell oxygen distribution involving long, 2.8--3.2 {angstrom} cation-O distances that are similar to those found in the amorphous phase of zirconium. The cation-cation distributions are also found to be quite complicated (non-Gaussian) and element specific. The U-near neighbor distances are expanded relative to the Ce ions for which it substitutes, consistent with the larger size of the actinide, and the U-cation distribution is also more complicated. In terms of the effects of this substitution on the other cation sites, the local environment around Y is altered while the Zr and Er local environments remain unchanged. These results point out the importance of collective and correlated interactions between the different pairs of cations and the host lattice that are mediated by the local strain fields generated by the different cations. The presence of pair-specific couplings has not been commonly included in previous analyses and may have implications for the stabilization mechanisms of cubic zirconia.

  14. Facile hydrothermal synthesis of cubic spinel AB2O4 type MnFe2O4 nanocrystallites and their electrochemical performance

    Science.gov (United States)

    Kwon, JongMyeong; Kim, Jae-Hong; Kang, Soon-Hyung; Choi, Cheol-Jong; Rajesh, John Anthuvan; Ahn, Kwang-Soon

    2017-08-01

    Cubic spinel MnFe2O4 nanoparticles were synthesized using a simple hydrothermal method followed by post-annealing. The effects of the reaction temperature on the crystallinity, morphology, and electrochemical performance were studied. The reaction temperature played an important role in the synthesis of highly crystalline MnFe2O4 nanoparticles. At low reaction temperatures (product contained a secondary inactive Fe2O3 phase as well as MnFe2O4 nanoparticles. In contrast, pure MnFe2O4 nanoparticles were obtained at temperatures above 180 °C. Furthermore, the crystallinity of the MnFe2O4 nanoparticles was enhanced significantly by increasing the reaction temperature to 200 °C. The cubic spinel MnFe2O4 nanoparticles synthesized at 200 °C delivered a maximum specific capacitance of 282.4 F g-1 at a current density of 0.5 A g-1 in a 2 M aqueous KOH solution, and exhibited long-term cyclic stability of 85.8% capacitance retention after 2000 cycles. This was attributed to the cubic spinel ferrite nanocrystallite particles not only providing the more active sites for OH- ion diffusion but also reducing the path lengths for OH- ion diffusion. These results show that the synthesized MnFe2O4 nanoparticles are promising candidates for pseudocapacitors and other electrochemical applications.

  15. Raman spectroscopic studies of lithium manganates with spinel structure

    CERN Document Server

    Julien, C M

    2003-01-01

    Raman scattering spectra of a set of lithium manganospinels Li sub 1 sub - sub x sub + sub z Mn sub 2 sub - sub z O sub 4 with 0 sup<= x sup<= 1 and 0 sup<= z sup<= 0.33 are reported and analysed. Structural changes have been investigated following the evolution of Raman spectra with the concentration of lithium cations. The local structure was characterized as a function of the mean oxidation state of manganese cations. The trigonal distortion of MnO sub 6 octahedra is evidenced by insertion of lithium ions into the [B sub 2]O sub 4 spinel framework. A comparison with tetragonal Mn sub 3 O sub 4 and Fe sub 3 O sub 4 spinels shows the influence of the Jahn-Teller effect on the Raman features for this class of materials.

  16. Fabrication of cubic spinel MnCo2O4 nanoparticles embedded in graphene sheets with their improved lithium-ion and sodium-ion storage properties

    Science.gov (United States)

    Chen, Chang; Liu, Borui; Ru, Qiang; Ma, Shaomeng; An, Bonan; Hou, Xianhua; Hu, Shejun

    2016-09-01

    Cubic Spinel MnCo2O4/graphene sheets (MCO/GS) nanocomposites are synthesized by a facile hydrothermal method with a subsequent annealing process. Nano-sized MnCo2O4 particles are evenly embedded in paper-like graphene sheets, possessing a unique nanoparticles-on-sheets hybrid nanostructure, with particle size around 20-50 nm. Owing to the special nanoparticles-on-sheets structures, MCO/GS nanocomposites have an outstanding electrochemical performance for rechargeable energy storage devices. As an anode material for lithium-ion batteries, MCO/GS electrodes exhibit high reversible discharge capacities (1350.4 mAh g-1 at the initial rate of 100 mA g-1), excellent rate capability (462.1 mAh g-1 at a current rate of 4000 mA g-1) and outstanding cycling performance (584.3 mAh g-1 at 2000 mA g-1 after 250 cycles). Meanwhile, as an anode material for sodium-ion batteries, MCO/GS electrodes also exhibit comparably promising electrochemical characteristics. Greatly improved electrochemical properties can be assigned to the special advantageous nanostructures. Besides, the existence of graphene sheets is beneficial to the transportation of ions/electrons during battery operation. The outstanding electrochemical performance demonstrates that the lithium/sodium storage capability of MCO/GS nanocomposites is highly promising for high-capacity batteries.

  17. Effect of gamma irradiation on the structural and magnetic properties of Co–Zn spinel ferrite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Raut, Anil V., E-mail: nano9993@gmail.com [Vivekanand Arts, Sardar Dalipsingh Commerce and Science College, Aurangabad 431004, (M.S.) India (India); Kurmude, D.V. [Milind College of Science, Aurangabad 431004, (M.S.) India (India); Shengule, D.R. [Vivekanand Arts, Sardar Dalipsingh Commerce and Science College, Aurangabad 431004, (M.S.) India (India); Jadhav, K.M. [Department of Physics, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431004, (M.S.) India (India)

    2015-03-15

    Highlights: • Co–Zn ferrite nanoparticles were examined before and after γ-irradiation. • Single phase cubic spinel structure of Co–Zn was confirmed by XRD data. • The grain size was reported in the range of 52–62 nm after γ-irradiation. • Ms, Hc, n{sub B} were reported to be increased after gamma irradiation. - Abstract: In this work, the structural and magnetic properties of Co{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} (0.0 ≤ x ≤ 1.0) ferrite nanoparticles were studied before and after gamma irradiation. The as-synthesized samples of Co–Zn ferrite nanoparticles prepared by sol–gel auto-combustion technique were analysed by XRD which suggested the single phase; cubic spinel structure of the material. Crystal defects produced in the spinel lattice were studied before and after Co{sup 60} γ-irradiation in a gamma cell with a dose rate of 0.1 Mrad/h in order to report the changes in structural and magnetic properties of the Co–Zn ferrite nanoparticles. The average crystallite size (t), lattice parameter (α) and other structural parameters of gamma-irradiated and un-irradiated Co{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} spinel ferrite system was calculated from XRD data. The morphological characterizations were performed using scanning electron microscopy (SEM). The magnetic properties were measured using pulse field hysteresis loop tracer by applying magnetic field of 1000 Oe, and the analysis of data obtained revealed that the magnetic property such as saturation magnetization (Ms), coecivity (Hc), magneton number (n{sub B}) etc. magnetic parameters were increased after irradiation.

  18. High-pressure transformation in the cobalt spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Blasco, J., E-mail: jbc@posta.unizar.es [Instituto de Ciencia de Materiales de Aragón and Departamento de Física de la Materia Condensada, Consejo Superior de Investigaciones Científicas y Universidad de Zaragoza, 50009 Zaragoza (Spain); Subías, G.; García, J. [Instituto de Ciencia de Materiales de Aragón and Departamento de Física de la Materia Condensada, Consejo Superior de Investigaciones Científicas y Universidad de Zaragoza, 50009 Zaragoza (Spain); Popescu, C. [CELLS-ALBA Synchrotron Light Facility, Ctra. BP1413 km 3.3, 08290 Cerdanyola del Vallès, Barcelona (Spain); Cuartero, V. [European Synchrotron Radiation Facility, F-38043 Grenoble Cedex 9 (France)

    2015-01-15

    We report high pressure angle-dispersive x-ray diffraction measurements on Co{sub x}Fe{sub 3−x}O{sub 4} (x=1, 1.5, 1.75) spinels at room temperature up to 34 GPa. The three samples show a similar structural phase transformation from the cubic spinel structure to an analogous post-spinel phase at around 20 GPa. Spinel and post-spinel phases coexist in a wide pressure range (∼20–25 GPa) and the transformation is irreversible. The equation of state of the three cubic spinel ferrites was determined and our results agree with the data obtained in related oxide spinels showing the role of the pressure-transmitting medium for the accurate determination of the equation of state. Measurements releasing pressure revealed that the post-spinel phase is stable down to 4 GPa when it decomposes yielding a new phase with poor crystallinity. Later compression does not recover either the spinel or the post-spinel phases. This phase transformation induced by pressure explains the irreversible lost of the ferrimagnetic behavior reported in these spinels. - Graphical abstract: Pressure dependence of the unit cell volume per formula unit for Co{sub 1.5}Fe{sub 1.5}O{sub 4} spinel. Circles and squares stand for spinel and postspinel phases, respectively. Dark (open) symbols: determination upon compression (decompression). - Highlights: • The pressure induces similar phase transformation in Co{sub 3−x}Fe{sub x}O{sub 4} spinels (1≤x≤2). • The postspinel phases decompose after releasing pressure. • The irreversibility of this phase transformation explains the disappearance of magnetism in these spinels after applying pressure. • Accurate equation of state can be obtained up to 10 GPa using an alcohol mixture as pressure transmitting medium. • The equation of state suggests similar elastic properties for these spinels in this composition range.

  19. Ytterbium: Transition at High Pressure from Face-Centered Cubic to Body-Centered Cubic Structure.

    Science.gov (United States)

    Hall, H T; Barnett, J D; Merrill, L

    1963-01-11

    Pressure of 40,000 atmospheres at 25 degrees C induces a phase transformation in ytterbium metal; the face-centered cubic structure changes to body-centered cubic. The radius of the atom changes from 1.82 to 1.75 A. At the same time the atom's volume decreases by 11 percent and the volume, observed macroscopically, decreases 3.2 percent.

  20. Elasticity of some mantle crystal structures. I - Pleonaste and hercynite spinel.

    Science.gov (United States)

    Wang, H.; Simmons, G.

    1972-01-01

    The elasticity of high-pressure mantle phases can be characterized by using data for chemically similar crystal compounds. The single-crystal elastic constants are determined as a function of pressure and temperature for pleonaste spinel and at room conditions for hercynite spinel. The bulk modulus increases from 1.95 Mb for pleonaste spinel to 2.10 Mb for hercynite spinel. Low or negative values of the pressure derivatives of shear constants are characteristic of the spinel structure and imply a low kinetic barrier to phase transformations and diffusion. Compressional and shear velocities of the spinel phase of olivine are estimated as a function of mean atomic weight by using the pleonaste and hercynite data.

  1. Structural, magnetic and dielectric studies of copper substituted nano-crystalline spinel magnesium zinc ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Zaki, H.M., E-mail: dakdik2001@yahoo.com [Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia); Department of Physics, Faculty of Science, Zagazig University, Zagazig (Egypt); Al-Heniti, S.H. [Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia); Elmosalami, T.A. [Department of Physics, Faculty of Science, Zagazig University, Zagazig (Egypt)

    2015-06-05

    Highlights: • Nano ferrite Mg{sub 0.5}Zn{sub 0.5−x}Cu{sub x}Fe{sub 2}O{sub 4} were prepared through co-precipitation route. • Structural investigations of XRD and FTIR revealed formation of spinel structure. • Lattice constant decrease while saturation magnetization increase. • Correlated barrier-hopping (CBH) is the dominant conduction mechanism. • Dielectric properties make sample appropriate for multilayer inductor applications. - Abstract: Nano-crystalline Mg{sub 0.5}Zn{sub 0.5−x}Cu{sub x}Fe{sub 2}O{sub 4} (x = 0.0, 0.1, 0.2, 0.3, 0.4 and 0.5) ferrite powders were synthesized using co-precipitation method. The influence of Cu{sup 2+} ions substitution on the structural and magnetic properties was investigated. X-ray diffraction measurements revealed the formation of nano-crystalline ferrite with single cubic spinel phase. The lattice constant was found to decrease with increasing Cu{sup 2+} ions content. Infrared spectral analysis confirmed formation of the spinel structure for the respective ferrite system. Magnetic data showed that the saturation magnetization (M{sub s}) increases with Cu{sup 2+} concentration up to x = 0.2 and then decreases with further increase of Cu{sup 2+} ions in this ferrite system. The proposed cation distribution deduced from X-ray diffraction, infrared spectra and magnetization data indicated mixed ferrite type. Dielectric constants ε′, dielectric loss ε′′, dielectric loss tangent tan δ and ac conductivity, σ{sub ac}, were investigated as a function of frequency and temperature. Influence of Cu{sup 2+} substation on the ac conductivity exhibited significant behavior at low frequencies and low temperatures, T ⩽ 100 °C. Both dielectric constants (ε′, ε″) found to increase with the increase of the temperature. At low temperatures, dielectric loss tan δ indicated a decrease with frequency with slight change at high temperatures.

  2. Competing structural instabilities in cubic perovskites

    CERN Document Server

    Vanderbilt, D

    1994-01-01

    We study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is very common. We develop a first-principles scheme to study the thermodynamics of these compounds when both instabilities are present, and apply it to SrTiO$_3$. We find that increased pressure enhances the antiferrodistortive instability while suppressing the ferroelectric one. Moreover, the presence of one instability tends to suppress the other. A very rich $P$--$T$ phase diagram results.

  3. Optical studies of cubic III-nitride structures

    OpenAIRE

    Powell, Ross E L

    2014-01-01

    The properties of cubic nitrides grown by molecular beam epitaxy (MBE) on GaAs (001) have been studied using optical and electrical techniques. The aim of these studies was the improvement of the growth techniques in order to improve the quality of grown nitrides intended for bulk substrate and optoelectronic device applications. We have also characterised hexagonal nanocolumn structures incorporating indium. Firstly, bulk films of cubic AlxGa1-xN with aluminium fractions (x) spanning the ...

  4. Spinel-structured surface layers for facile Li ion transport and improved chemical stability of lithium manganese oxide spinel

    Science.gov (United States)

    Lee, Hae Ri; Seo, Hyo Ree; Lee, Boeun; Cho, Byung Won; Lee, Kwan-Young; Oh, Si Hyoung

    2017-01-01

    Li-ion conducting spinel-structured oxide layer with a manganese oxidation state close to being tetravalent was prepared on aluminum-doped lithium manganese oxide spinel for improving the electrochemical performances at the elevated temperatures. This nanoscale surface layer provides a good ionic conduction path for lithium ion transport to the core and also serves as an excellent chemical barrier for protecting the high-capacity core material from manganese dissolution into the electrolyte. In this work, a simple wet process was employed to prepare thin LiAlMnO4 and LiMg0.5Mn1.5O4 layers on the surface of LiAl0.1Mn1.9O4. X-ray absorption studies revealed an oxidation state close to tetravalent manganese on the surface layer of coated materials. Materials with these surface coating layers exhibited excellent capacity retentions superior to the bare material, without undermining the lithium ion transport characteristics and the high rate performances.

  5. Correlating capacity loss of stoichiometric and nonstoichiometric lithium manganese oxide spinel electrodes with their structural integrity

    Energy Technology Data Exchange (ETDEWEB)

    Huang, H.; Vincent, C.A.; Bruce, P.G.

    1999-10-01

    It is known that stoichiometric spinel, LiMn{sub 2}O{sub 4}, was used as a lithium-ion battery cathode, exhibits significant capacity fade on cycling at room temperature, whereas by making the spinel slightly nonstoichiometric the capacity retention on cycling is improved to a great extent. To help understand this difference in performance, X-ray diffraction (XRD) was used to investigate the spinel structure during lithium extraction and reinsertion. The stoichiometric spinel shows degradation during the first lithium extraction which becomes more severe at high rates. The XRD pattern measured at the end of 50 cycles showed significant low of structural integrity, with several prominent peaks that were not present prior to cycling. In contrast, the nonstoichiometric spinel showed no evidence of degradation up to at least 300 cycles, even at high rates. It is suggested that in the case of stoichiometric spinel, {lambda}-MnO{sub 2}, which forms upon extraction of lithium, accumulates during cycling and, becomes disconnected from the active electrode, capacity fade is significant.

  6. Structural, magnetic and electrical properties of nickel doped Mn-Zn spinel ferrite synthesized by sol-gel method

    Science.gov (United States)

    Jalaiah, K.; Vijaya Babu, K.

    2017-02-01

    Manganese ferrites (MnFe2O4) have been of great interest for their remarkable and soft-magnetic properties (low coercivity, moderate saturation magnetization) accompanied by good chemical stability and mechanical hardness. X-ray diffraction analysis confirmed the presence of single phase cubic spinel ferrite with space group Fm3m for all prepared samples. Structural parameters such as lattice constant, crystallite size were calculated from the studies of X-ray diffraction. The morphological analysis of all the compounds is studied using scanning electron microscope. The magnetic properties were measured using electron spin resonance (ESR) and vibrating sample magnetometer (VSM). The results obtained showed the formation of manganese ferrites with an average particle size are in good agreement with previous results and displayed good magnetic properties. The dielectric and impedance properties are studied over a frequency range 20 Hz-1 MHz at room temperature.

  7. Structural and magnetic properties of ZnxMn3-xO4 spinels

    Science.gov (United States)

    Nádherný, Ladislav; Maryško, Miroslav; Sedmidubský, David; Martin, Christine

    2016-09-01

    To study structural and magnetic properties of spinels a series of ceramic samples with a different Zn:Mn ratio was prepared by high-temperature annealing in air followed by quenching in liquid nitrogen. The spinels with nominal composition of ZnxMn3-xO4 (x=0-1.29) were characterized by means of X-ray diffraction, Raman spectroscopy, scanning electron microscopy and SQUID magnetometry. Two tetragonal spinels of the same I41/amd space-group were identified based on the crystallographic, vibrational and grain-morphology point of view and described in detail. The unit-cell parameters and phase ratio of the spinel phases were determined using Rietveld refinement. According to the factor-group analysis the majority of the vibrational modes were identified in the Raman spectra. The magnetic properties of ZnxMn3-xO4 spinels are in agreement with a model of nanoscale ferrimagnetic Mn3O4 clusters in the antiferromagnetic ZnMn2O4 matrix (TN≈60 K). New features are a constricted hysteresis loop for x=0.3, and the effect of defects on magnetic properties for high Zn content which points to a good quality of the samples prepared by a solid state reaction.

  8. Synthesis and structural characterization of defect spinels in the Lithium-Manganese-Oxide system

    CSIR Research Space (South Africa)

    Thackeray, MM

    1993-10-01

    Full Text Available Lithium-manganese-oxides prepared at moderate temperatures are under investigation as insertion electrodes for rechargeable lithium batteries. The structures of two defect-spinel compounds synthesised by the reaction of MnCO3 and Li2CO3 at 400...

  9. Synthesis and structural characterization of defect spinels in the lithium-manganese-oxide system

    CSIR Research Space (South Africa)

    Thackeray, MM

    1993-10-01

    Full Text Available Lithium-manganese-oxides prepared at moderate temperatures are under investigation as insertion electrodes for rechargeable lithium batteries. The structures of two defect-spinel compounds synthesized by the reaction of MnCO3 and Li2CO3 at 400°C...

  10. Highly Aminated Mesoporous Silica Nanoparticles with Cubic Pore Structure

    KAUST Repository

    Suteewong, Teeraporn

    2011-01-19

    Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases. Adding pore expander and co-condensing fluorescent dyes in the same synthesis reduces average particle size further down to 100 nm. After PEGylation, such fluorescent aminated mesoporous silica nanoparticles are spontaneously taken up by cells as demonstrated by fluorescence microscopy.

  11. Effect of d-block element Co2+ substitution on structural, Mössbauer and dielectric properties of spinel copper ferrites

    Science.gov (United States)

    Dar, M. A.; Varshney, Dinesh

    2017-08-01

    The present work focuses on the influence of replacement of d-block element Cu2+ ion by Co2+ in Cu-spinel ferrites [Cu1-xCoxFe2O4 (x = 0.0, 0.1, 0.2, 0.4, 0.6, and 1.0)] on the structural, vibrational and dielectric properties as synthesized by Solid-state reaction route. A structural transition from tetragonal (space group I41/amd)) to cubic (space group Fd3m) phase is observed due to introduction of cobalt. Cubic spinel- type structure at room temperature of Cu1-xCoxFe2O4 (0.4 ≤ x ≤ 1.0) is confirmed by Rietveld - refined X-ray powder diffraction patterns. Raman spectroscopic studies reveal 2 (5) optical active modes in CuFe2O4 (CoFe2O4) at room temperature. Transmission Mössbauer spectroscopy of Cu1-xCoxFe2O4 (x = 0.0, 0.2 and 0.6) shows two sets of six-line hyperfine patterns for all the three samples, indicating the presence of Fe in both A and B sites. Identification of sites is accomplished by evidence from hyperfine distribution and isomer-shift data. Dielectric constant and dielectric loss tangent measured in the frequency range from 1 KHz to 1 MHz at room temperature are found to be decreasing with the increase in frequency.

  12. An introduction to computational crystallography: the relationship between aluminum-based spinel structures and their morphologies

    Institute of Scientific and Technical Information of China (English)

    施尔畏; 元如林; 陈之战; 郑燕青; 童怀水; 李汶军; 仲维卓

    2003-01-01

    The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (ⅰ) selecting basic crystal structural unit, (ⅱ) determining the mathematical expression of crystal structure, (ⅲ) computing the stability energy of growth unit and finding out which is (are) favorable one(s), and (ⅳ) describing the formation process of crystal morphology. The morphology of ABS deduced from the computation is in excellent agreement with that from hydrothermal experiments.

  13. High-pressure crystal structure investigation of synthetic Fe2SiO4 spinel

    DEFF Research Database (Denmark)

    Nestola, F.; Balic Zunic, Tonci; Koch-Müller, M.;

    2011-01-01

    The crystal structure of Fe2SiO4 spinel at room temperature was investigated at seven different pressures by X-ray diffraction, using a diamond anvil cell to examine the influence of Fe substitution on ringwoodite behaviour at high pressure. The results compared with those of a pure Mg endmember...... show that the substitution of Fe into the spinel structure causes only small changes in the compression rate of coordination polyhedra and the distortion of the octahedron. The data show that the compression rate for the octahedron and tetrahedron in (Mg,Fe)2SiO4 can be considered statistically equal...... for FeO6 and MgO6, as well as for SiO4 in both the endmembers. This shows why almost identical bulk moduli are reported along the solid solution in recent literature....

  14. Nonlinear structure formation in the Cubic Galileon gravity model

    CERN Document Server

    Barreira, Alexandre; Hellwing, Wojciech A; Baugh, Carlton M; Pascoli, Silvia

    2013-01-01

    We model the linear and nonlinear growth of large scale structure in the Cubic Galileon gravity model, by running a suite of N-body cosmological simulations using the {\\tt ECOSMOG} code. Our simulations include the Vainshtein screening effect, which reconciles the Cubic Galileon model with local tests of gravity. In the linear regime, the amplitude of the matter power spectrum increases by $\\sim 25%$ with respect to the standard $\\Lambda$CDM model today. The modified expansion rate accounts for $\\sim 20%$ of this enhancement, while the fifth force is responsible for only $\\sim 5%$. This is because the effective unscreened gravitational strength deviates from standard gravity only at late times, even though it can be twice as large today. In the nonlinear regime ($k \\gtrsim 0.1 h\\rm{Mpc}^{-1}$), the fifth force leads to only a modest increase ($\\lesssim 8%$) in the clustering power on all scales due to the very efficient operation of the Vainshtein mechanism. Such a strong effect is typically not seen in other...

  15. Spinel versus layered structures for lithium cobalt oxide synthesized at 400-degrees-c

    CSIR Research Space (South Africa)

    Gummow, RJ

    1993-03-01

    Full Text Available Rietveld refinements of X-ray data of LiCoO2 prepared at 400-degrees-C and a chemically-delithiated product Li0.5CoO2 using space group symmetries R3mBAR and Fd3m are reported. Refinements in both R3mBAR (layered-type structure) and Fd3m (spinel...

  16. Structural and optoelectronic properties of the zinc titanate perovskite and spinel by modified Becke–Johnson potential

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Zahid, E-mail: zahidf82@gmail.com [Materials Modeling Center, Department of Physics, University of Malakand, Chakdara (Pakistan); Ali, Sajad [Materials Modeling Center, Department of Physics, University of Malakand, Chakdara (Pakistan); Department of Physics, Abdul Wali Khan University, Mardan (Pakistan); Ahmad, Iftikhar; Khan, Imad [Materials Modeling Center, Department of Physics, University of Malakand, Chakdara (Pakistan); Rahnamaye Aliabad, H.A. [Department of Physics, Hakim Savzevari University, Sabzevar (Iran, Islamic Republic of)

    2013-07-01

    Structural and electronic properties of the cubic perovskite ZnTiO{sub 3} and spinel Zn{sub 2}TiO{sub 4} are theoretically studied by the modified Becke–Johnson (mBJ) potential within the framework of density functional theory (DFT). The calculated lattice constants are found to be consistent with the experimental results. The electronic band structures of both the materials reveal that ZnTiO{sub 3} is an indirect band gap while Zn{sub 2}TiO{sub 4} is a direct band gap semiconductor. The calculated fundamental band gaps of these compounds are 2.7 eV and 3.18 eV, which are consistent with the experimental band gaps of 2.9 eV and 3.1 eV, respectively. Zn{sub 2}TiO{sub 4} is a wide and direct band gap compound and hence is an attractive material for optoelectronic applications, especially in near ultraviolet (UV) optoelectronics. Keeping in view the importance of Zn{sub 2}TiO{sub 4} in low frequency UV devices its optical properties like dielectric functions, refractive index, reflectivity and energy loss function are also evaluated and discussed in detail.

  17. Structure and magnetism in the bond-frustrated spinel ZnC r2S e4

    Science.gov (United States)

    Zajdel, P.; Li, W.-Y.; van Beek, W.; Lappas, A.; Ziolkowska, A.; Jaskiewicz, S.; Stock, C.; Green, M. A.

    2017-04-01

    The crystal and magnetic structures of stoichiometric ZnC r2S e4 have been investigated using synchrotron x-ray and neutron powder diffraction, muon spin relaxation (μ SR ), and inelastic neutron scattering. Synchrotron x-ray diffraction shows a spin-lattice distortion from the cubic F d 3 ¯m spinel to a tetragonal I 41/a m d lattice below TN=21 K , where powder neutron diffraction confirms the formation of a helical magnetic structure with magnetic moment of 3.04 (3 ) μB at 1.5 K, close to that expected for high-spin C r3 + . μ SR measurements show prominent local spin correlations that are established at temperatures considerably higher (K ) than the onset of long-range magnetic order. The stretched exponential nature of the relaxation in the local spin-correlation regime suggests a wide distribution of depolarizing fields. Below TN, unusually fast (>100 μ s-1) muon relaxation rates are suggestive of rapid site hopping of the muons in static field. Inelastic neutron scattering measurements show a gapless mode at an incommensurate propagation vector of k =[0 0 0.4648 (2 )] in the low-temperature magnetic ordered phase that extends to 0.8 meV. The dispersion is modeled by a two-parameter Hamiltonian, containing ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor interactions with a Jn n n/Jn n=-0.337 .

  18. Structural study of Ti-doped CoFe{sub 2}O{sub 4} mixed spinel ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Choudhary, P., E-mail: pankaj.7007@rediffmail.com; Sharma, P.; Dar, M. A.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com [School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Kumar, A. [Department of Physics, Southeast University, Nanjing, 211189 – People’s Republic of China (China)

    2016-05-06

    We present the results on atomic and lattice structure of the polycrystalline spinel ferrites system Co{sub 1-x} Ti{sub x}Fe{sub 2}O{sub 4} (x = 0.0, 0.25, 0.50) synthesized by following the conventional solid-state reaction route. The observed X-ray diffraction (XRD) data confirms that all the prepared samples are indexed in cubic crystal structure (space group Fd3m). Diffraction pattern showed TiO{sub 2} phase due to presence of Ti{sup +4} ions. Four Raman active phonon modes are observed for CoFe{sub 2}O{sub 4} sample existing around 295, 462, 585, 689, cm{sup −1} as Eg, T{sub 2g}(2), T{sub 2g}(3), and A{sub 1g}, respectively. With 25 % Ti ion doping, the peak T{sub 2g}(3) disappears, while to that T{sub 2g}(1) emerges. This is an indication of presence of TiO{sub 2} phase in Co{sub 0.75}Ti{sub 0.25}Fe{sub 2}O{sub 4} and Co{sub 0.5}Ti{sub 0.5}Fe{sub 2}O{sub 4} ceramics.

  19. Structure and energetics of nanotwins in cubic boron nitrides

    Science.gov (United States)

    Zheng, Shijian; Zhang, Ruifeng; Huang, Rong; Taniguchi, Takashi; Ma, Xiuliang; Ikuhara, Yuichi; Beyerlein, Irene J.

    2016-08-01

    Recently, nanotwinned cubic boron nitrides (NT c-BN) have demonstrated extraordinary leaps in hardness. However, an understanding of the underlying mechanisms that enable nanotwins to give orders of magnitude increases in material hardness is still lacking. Here, using transmission electron microscopy, we report that the defect density of twin boundaries depends on nanotwin thickness, becoming defect-free, and hence more stable, as it decreases below 5 nm. Using ab initio density functional theory calculations, we reveal that the Shockley partials, which may dominate plastic deformation in c-BNs, show a high energetic barrier. We also report that the c-BN twin boundary has an asymmetrically charged electronic structure that would resist migration of the twin boundary under stress. These results provide important insight into possible nanotwin hardening mechanisms in c-BN, as well as how to design these nanostructured materials to reach their full potential in hardness and strength.

  20. Structure and energetics of nanotwins in cubic boron nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Shijian, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn; Ma, Xiuliang [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Zhang, Ruifeng, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn [School of Materials Science and Engineering, and International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191 (China); Huang, Rong [Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062 (China); Taniguchi, Takashi [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Ikuhara, Yuichi [Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587 (Japan); Institute of Engineering Innovation, The University of Tokyo, Tokyo 113-8656 (Japan); Beyerlein, Irene J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2016-08-22

    Recently, nanotwinned cubic boron nitrides (NT c-BN) have demonstrated extraordinary leaps in hardness. However, an understanding of the underlying mechanisms that enable nanotwins to give orders of magnitude increases in material hardness is still lacking. Here, using transmission electron microscopy, we report that the defect density of twin boundaries depends on nanotwin thickness, becoming defect-free, and hence more stable, as it decreases below 5 nm. Using ab initio density functional theory calculations, we reveal that the Shockley partials, which may dominate plastic deformation in c-BNs, show a high energetic barrier. We also report that the c-BN twin boundary has an asymmetrically charged electronic structure that would resist migration of the twin boundary under stress. These results provide important insight into possible nanotwin hardening mechanisms in c-BN, as well as how to design these nanostructured materials to reach their full potential in hardness and strength.

  1. Restitic or not? Insights from trace element content and crystal - Structure of spinels in African mantle xenoliths

    Science.gov (United States)

    Lenaz, Davide; Musco, Maria Elena; Petrelli, Maurizio; Caldeira, Rita; De Min, Angelo; Marzoli, Andrea; Mata, Joao; Perugini, Diego; Princivalle, Francesco; Boumehdi, Moulay Ahmed; Bensaid, Idris Ali Ahmadi; Youbi, Nasrrddine

    2017-05-01

    The lithospheric architecture of Africa consists of several Archean cratons and smaller cratonic fragments, stitched together and flanked by polycyclic fold belts. Here we investigate the structure and chemistry of spinels from lithospheric mantle xenoliths from distinct tectonic settings, i.e. from the Saharan metacraton in Libya (Waw-En-Namus) which could show archaic chemical features, Cameroon (Barombi Koto and Nyos Lakes) where the Sub Continental Lithospheric Mantle was modified during the Pan-African event and fluxed by asthenospheric melts of the Tertiary Cameroon Volcanic Line and Morocco (Tafraoute, Bou-Ibalrhatene maars) in the Middle Atlas where different metasomatic events have been recorded. From a structural point of view it is to notice that the Libyan spinels can be divided into two groups having different oxygen positional parameter (u > 0.2632 and u different among the different samples with one Libyan group (LB I) showing Tc in the range 490-640 °C and the other 680-950 °C (LB II). Cameroon and Morocco spinels show a Tc in the range 630-760 °C. About 150 different spinels have been studied for their trace element content and it can be seen that many of them are related to Cr content, while Zn and Co are not and clearly distinguish the occurrences. Differences in the trace element chemistry, in the structural parameters and in the intracrystalline closure temperatures suggest that a different history should be considered for Cameroon, Morocco and LB I and LB II spinels. Even if it was not considered for this purpose, we tentatively used the Fe2 +/Fe3 + vs. TiO2 diagram that discriminate between peridotitic and the so-called ;magmatic; spinels, i.e. spinel crystallized from melts. LB I and LB II spinels plot in the peridotitic field while Cameroon and Morocco spinels fall in the magmatic one. Consequently, the xenoliths sampled from a probably juvenile SCLM at the edge of the most important lithospheric roots (i.e. Cameroon and Morocco

  2. Studies on the Influence of Sintering Temperature on Crystalline Structures of Mg-Al Spinel Synthesized by Waste Aluminum Slag

    Institute of Scientific and Technical Information of China (English)

    YU Yan; RUAN Yu-Zhong; WU Ren-Ping

    2007-01-01

    Mg-Al spinel is synthesized by using industrial waste-residue and basic magnesium carbonate in the aluminum factory as the main raw materials. The influence of sintering temperature on crystalline structure and microstructure of Mg-Al spinel has been mainly discussed. The crystalline structure of sample is characterized by using XRD, SEM and relevant analytical software. The experimental results show that compared to the conventional synthetic method, the application of waste aluminum slag as the raw material can greatly decrease the synthetic tem-perature. The content of Mg-Al spinel first increases and then decreases with the rise of sintering temperature, and its purity can reach as high as 96wt% at 1550 ℃, which is therefore determined to be the optimum synthetic temperature. SEM observations demonstrate that as the rise of sintering temperature, the grain of Mg-Al spinel grows up obviously with typical octahedral characteristic appearance.

  3. New cubic structure compounds as actinide host phases

    Energy Technology Data Exchange (ETDEWEB)

    Stefanovsky, S V [SIA Radon, 7th Rostovskii lane 2/14, Moscow 119121 (Russian Federation); Yudintsev, S V; Livshits, T S, E-mail: profstef@mtu-net.ru [Institute of Geology of Ore Deposits, Petrography, Mineralogy and Geochemistry RAS, Staromonetny lane 35, Moscow 119017 (Russian Federation)

    2010-03-15

    Various compounds with fluorite (cubic zirconia) and fluorite-derived (pyrochlore, zirconolite) structures are considered as promising actinide host phases at immobilization of actinide-bearing nuclear wastes. Recently some new cubic compounds - stannate and stannate-zirconate pyrochlores, murataite and related phases, and actinide-bearing garnet structure compounds were proposed as perspective matrices for complex actinide wastes. Zirconate pyrochlore (ideally Gd{sub 2}Zr{sub 2}O{sub 7}) has excellent radiation resistance and high chemical durability but requires high temperatures (at least 1500 deg. C) to be produced by hot-pressing from sol-gel derived precursor. Partial Sn{sup 4+} substitution for Zr{sup 4+} reduces production temperature and the compounds REE{sub 2}ZrSnO{sub 7} may be hot-pressed or cold pressed and sintered at {approx}1400 deg. C. Pyrochlore, A{sub 2}B{sub 2}O{sub 7-x} (two-fold elementary fluorite unit cell), and murataite, A{sub 3}B{sub 6}C{sub 2}O{sub 20-y} (three-fold fluorite unit cell), are end-members of the polysomatic series consisting of the phases whose structures are built from alternating pyrochlore and murataite blocks (nano-sized modules) with seven- (2C/3C/2C), five- (2C/3C), eight- (3C/2C/3C) and three-fold (3C - murataite) fluorite unit cells. Actinide content in this series reduces in the row: 2C (pyrochlore) > 7C > 5C > 8C > 3C (murataite). Due to congruent melting murataite-based ceramics may be produced by melting and the firstly segregated phase at melt crystallization is that with the highest fraction of the pyrochlore modules in its structure. The melts containing up to 10 wt. % AnO{sub 2} (An = Th, U, Np, Pu) or REE/An fraction of HLW form at crystallization zoned grains composed sequentially of the 5C {yields} 8C {yields} 3C phases with the highest actinide concentration in the core and the lowest - in the rim of the grains. Radiation resistance of the 'murataite' is comparable to titanate pyrochlores. One

  4. Characterization, Microstructure, and Dielectric properties of cubic pyrochlore structural ceramics

    KAUST Repository

    Li, Yangyang

    2013-05-01

    The (BMN) bulk materials were sintered at 1050°C, 1100°C, 1150°C, 1200°C by the conventional ceramic process, and their microstructure and dielectric properties were investigated by Scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy, Transmission electron microscopy (TEM) (including the X-ray energy dispersive spectrometry EDS and high resolution transmission electron microscopy HRTEM) and dielectric impedance analyzer. We systematically investigated the structure, dielectric properties and voltage tunable property of the ceramics prepared at different sintering temperatures. The XRD patterns demonstrated that the synthesized BMN solid solutions had cubic phase pyrochlore-type structure when sintered at 1050°C or higher, and the lattice parameter (a) of the unit cell in BMN solid solution was calculated to be about 10.56Å. The vibrational peaks observed in the Raman spectra of BMN solid solutions also confirmed the cubic phase pyrochlore-type structure of the synthesized BMN. According to the Scanning Electron Microscope (SEM) images, the grain size increased with increasing sintering temperature. Additionally, it was shown that the densities of the BMN ceramic tablets vary with sintering temperature. The calculated theoretical density for the BMN ceramic tablets sintered at different temperatures is about 6.7521 . The density of the respective measured tablets is usually amounting more than 91% and 5 approaching a maximum value of 96.5% for sintering temperature of 1150°C. The microstructure was investigated by using Scanning Transmission Electron Microscope (STEM), X-ray diffraction (XRD). Combined with the results obtained from the STEM and XRD, the impact of sintering temperature on the macroscopic and microscopic structure was discussed. The relative dielectric constant ( ) and dielectric loss ( ) of the BMN solid solutions were measured to be 161-200 and (at room temperature and 100Hz-1MHz), respectively. The BMN solid

  5. The Structure of the Cubic Coincident Site Lattice Rotation Group

    Energy Technology Data Exchange (ETDEWEB)

    Reed, B W; Minich, R W; Rudd, R E; Kumar, M

    2004-01-13

    This work is intended to be a mathematical underpinning for the field of grain boundary engineering and its relatives. The interrelationships within the set of rotations producing coincident site lattices in cubic crystals are examined in detail. Besides combining previously established but widely scattered results into a unified context, the present work details newly developed representations of the group structure in terms of strings of generators (based on quaternionic number theory, and including uniqueness proofs and rules for algebraic manipulation) as well as an easily visualized topological network model. Important results that were previously obscure or not universally understood (e.g. the {Sigma} combination rule governing triple junctions) are clarified in these frameworks. The methods also facilitate several general observations, including the very different natures of twin-limited structures in two and three dimensions, the inadequacy of the {Sigma} combination rule to determine valid quadruple nodes, and a curious link between allowable grain boundary assignments and the four-color map theorem. This kind of understanding is essential to the generation of realistic statistical models of grain boundary networks (particularly in twin-dominated systems) and is especially applicable to the field of grain boundary engineering.

  6. Magnetic properties of Ga-substituted FeGa{sub 0.1}Cr{sub 1.9}S{sub 4} with inverse spinel structure

    Energy Technology Data Exchange (ETDEWEB)

    Son, Bae Soon; Kim, Sam Jin; Kim, Chul Sung [Department of Physics, Kookmin University, Seoul 136-702 (Korea)

    2004-06-01

    FeGa{sub 0.1}Cr{sub 1.9}S{sub 4} has been studied with Moessbauer spectroscopy, X-ray diffraction, magnetization, and magnetoresistance (MR). The crystal structure is found to be a cubic spinel by Rietveld refinement of X-ray diffraction. The Moessbauer spectrum of FeGa{sub 0.1}Cr{sub 1.9}S{sub 4} consists of two doublets at room temperature. The cation distribution is determined by Moessbauer spectroscopy, which reveals that the small amounts of Ga ions occupy tetrahedral sites and FeGa{sub 0.1}Cr{sub 1.9}S{sub 4} has an inverse spinel type of structure. MR measurement of the sample shows that the metal-semiconductor transition occurs in the temperature range 77-300 K. The gap energies for regions I (T < 150 K) and II (T > 200 K) are 24.1 and 103.8 meV, respectively. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Structural Rietveld refinement and vibrational study of MgCr{sub x}Fe{sub 2−x}O{sub 4} spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Sabri, K. [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria); Rais, A., E-mail: amrais@yahoo.com [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria); Taibi, K. [Laboratoire de Science et Génie des Matériaux, USTHB, Alger, Algéria (Algeria); Moreau, M.; Ouddane, B. [Laboratory of LASIR Spectrochemistry, University of Science and Technology, 59650 Villeneuve d’Ascq (France); Addou, A. [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria)

    2016-11-15

    Spinel ferrites with the general formula MgCr{sub x}Fe{sub 2−x}O{sub 4} (0≤x≤1) were synthesized by the standard ceramic technique and characterized by X-ray diffraction. The XRD patterns confirmed that the mixed ferrite samples are in the cubic spinel structure which is further validated by Rietveld refinement in the space group Fd3m. The crystal structure and cell parameters were refined by Rietveld analysis. The vibrational study was achieved using Fourier Transform-InfraRed (FT-IR) and Raman spectroscopy. From FT-IR band frequencies, the force constants K{sub t} and K{sub o} , for tetrahedral (A) and octahedral (B) sites respectively, have been calculated and discussed with the trend of bond lengths obtained from Rietveld refinement. For all compositions, Raman spectra revealed the five active modes showing the vibration of O{sup 2−} ions at both the A-site and B-site ions. The frequencies trend with chromium content of both FT-IR and Raman spectra showed a shift toward higher values for all modes.

  8. Aloe vera Plant Extracted Green Synthesis, Structural and Opto-Magnetic Characterizations of Spinel Co(x)Zn₁₋xAl₂O₄Nano-Catalysts.

    Science.gov (United States)

    Manikandan, A; Durka, M; Selvi, M Amutha; Antony, S Arul

    2016-01-01

    Spinel Co(x)Zn₁₋xAl₂O₄ (0 ≤ x ≤ 1) nano-catalysts were synthesized by a simple Aloe vera plant extracted green synthesis route. Powder XRD patterns and Rietveld analysis confirmed the formation of single phase, cubic spinel gahnite structure without other impurities. The lattice parameter increased from 8.089 to 8.125 A with increasing CO²⁺ content. The average crystallite sizes were estimated using Scherrer's method, and it was found to be in the range of 15.72 nm to 26.53 nm. FT-IR spectra showed vibrational stretching frequencies corresponding to the spinel structure. HR-SEM and HR-TEM images showed the features of well particle shaped crystals with nano-sized grains. The elemental compositions of Co, Zn, Al and O were quantitatively obtained from EDX analysis. The band gap energy estimated using Kubelka-Munk method by UV-Visible DRS method, and the values are decreased with increasing the Co²⁺ content (4.12 eV to 3.67 eV), due to the formation of sub bands in between the energy gap. PL spectra showed emission bands in UV as well as in the visible regions for ZnAl₂O₄ and Co-doped ZnAl₂O4, due to the defect centers acting as the trap levels. VSM measurements revealed that pure ZnAl₂O₄ has diamagnetic, while Co doped ZnAl₂O₄ samples (x = 0.2 to 0.8) have superparamagnetism, whereas the sample CoAl₂O₄ has ferromagnetic in nature. Catalytic oxidation of benzyl alcohol to benzaldehyde was found that the sample Co₀.₆Zn₀.₄Al₂O₄ showed 93.25% conversion with 99.56% selectivity, whereas for pure ZnAl₂O₄, the conversion was only 86.31% with 92.85% selectivity.

  9. Structural, magnetic, dielectric, and electrical properties of NiFe2O4 spinel ferrite nanoparticles prepared by honey-mediated sol-gel combustion

    Science.gov (United States)

    Yadav, Raghvendra Singh; Kuřitka, Ivo; Vilcakova, Jarmila; Havlica, Jaromir; Masilko, Jiri; Kalina, Lukas; Tkacz, Jakub; Enev, Vojtěch; Hajdúchová, Miroslava

    2017-08-01

    In this study, NiFe2O4 nanoparticles were synthesized using a honey-mediated sol-gel combustion method. The synthesized nanoparticles and samples annealed at 800 °C and 1100 °C were characterized by X-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and vibrating sample magnetometry (VSM). XRD and Raman spectroscopy confirmed the formation of a cubic spinel ferrite structure. FE-SEM demonstrated the octahedral morphology of the NiFe2O4 spinel ferrite nanoparticles with sizes ranging from 10 to 70 nm. Quantitative analysis based on XPS suggested a mixed spinel structure comprising NiFe2O4 nanoparticles. XPS analysis determined occupation formulae of (Ni0.212+ Fe0.443+)[Ni0.792+ Fe1.563+]O4 and (Ni0.232+ Fe0.503+)[Ni0.772+ Fe1.503+]O4, for the as-prepared NiFe2O4 nanoparticles and those annealed at 1100 °C, respectively. Magnetic measurements showed that the saturation magnetization increased with the crystallite size from 32.3 emu/g (20 nm) to 49.9 emu/g (163 nm), whereas the coercivity decreased with the crystallite size from 162 Oe (20 nm) to 47 Oe (163 nm). Furthermore, the dielectric constant, dielectric loss tangent, and AC conductivity of the NiFe2O4 nanoparticles were dependent on the frequency (1-107 Hz) and grain size. The influence of the grain size was also observed by modulus spectroscopy based on the Cole-Cole plot.

  10. Structural phase change in Co{sub 2.25}Fe{sub 0.75}O{sub 4} spinel oxide by vacuum annealing and role of coexisting CoO phase on magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Bhowmik, R.N., E-mail: rnbhowmik.phy@pondiuni.edu.in [Department of Physics, Pondicherry University, R.V. Nagar, Kalapet, Pondicherry 605014 (India); Panda, Manas Ranjan [Department of Physics, Pondicherry University, R.V. Nagar, Kalapet, Pondicherry 605014 (India); Yusuf, S.M.; Mukadam, M.D. [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Sinha, A.K. [Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

    2015-10-15

    The spinel oxide Co{sub 2.25}Fe{sub 0.75}O{sub 4} has been prepared by co-precipitation route. The as prepared material has been annealed at 800 °C under vacuum. Properties of the samples annealed under vacuum have been compared with the sample annealed in air. Synchrotron X-ray diffraction, Raman spectroscopy and X-ray absorption near edge structure spectroscopy have been used for structural phase characterization. The cubic spinel structure in air annealed sample has been splitted into Co and Fe rich phases. The Co rich spinel phase has transformed into Cobalt monoxide (CoO) after vacuum annealing. This has resulted an increase of Fe:Co ratio in the Fe rich spinel phase. Raman spectra indicated a transformation of the distribution of Co and Fe ions from normal spinel like structure for the sample annealed in air to mixed spinel structure for the samples annealed under vacuum. The existence tetravalent Fe{sup 4+} ion has been confirmed in all the samples and it is new information for Co doped spinel ferrite system. All the samples exhibited ferrimagnetic behavior and exchange bias effect. The focus point is that vacuum annealing has been used as an effective route of material processing to control the structural phase and also, enhancement of magnetic properties in Co rich ferrite. - Graphical abstract: M(H) loop of vacuum annealed CoFe8V4 samples (a-e) and air annealed CoFe8A4 sample (f-g) at selected measurement temperatures. The variation of exchange bias field with temperatures for both the samples (h). - Highlights: • Structure and ferrimagnetic properties of Co{sub 2.25}Fe{sub 0.75}O{sub 4} have been reported. • Self-composite structure of material has been tailored by vacuum annealing. • Synchrotron X-ray diffraction and XANES have been used for characterization. • The existence tetravalent Fe{sup 4+} ions in ferrite structure is a new information. • The coexistence of CoO gives a great opportunity for tuning ferrimagnetic parameters.

  11. Deformation-induced structural transition in body-centred cubic molybdenum.

    Science.gov (United States)

    Wang, S J; Wang, H; Du, K; Zhang, W; Sui, M L; Mao, S X

    2014-03-07

    Molybdenum is a refractory metal that is stable in a body-centred cubic structure at all temperatures before melting. Plastic deformation via structural transitions has never been reported for pure molybdenum, while transformation coupled with plasticity is well known for many alloys and ceramics. Here we demonstrate a structural transformation accompanied by shear deformation from an original -oriented body-centred cubic structure to a -oriented face-centred cubic lattice, captured at crack tips during the straining of molybdenum inside a transmission electron microscope at room temperature. The face-centred cubic domains then revert into -oriented body-centred cubic domains, equivalent to a lattice rotation of 54.7°, and ~15.4% tensile strain is reached. The face-centred cubic structure appears to be a well-defined metastable state, as evidenced by scanning transmission electron microscopy and nanodiffraction, the Nishiyama-Wassermann and Kurdjumov-Sachs relationships between the face-centred cubic and body-centred cubic structures and molecular dynamics simulations. Our findings reveal a deformation mechanism for elemental metals under high-stress deformation conditions.

  12. Deformation-induced structural transition in body-centred cubic molybdenum

    Science.gov (United States)

    Wang, S. J.; Wang, H.; Du, K.; Zhang, W.; Sui, M. L.; Mao, S. X.

    2014-03-01

    Molybdenum is a refractory metal that is stable in a body-centred cubic structure at all temperatures before melting. Plastic deformation via structural transitions has never been reported for pure molybdenum, while transformation coupled with plasticity is well known for many alloys and ceramics. Here we demonstrate a structural transformation accompanied by shear deformation from an original -oriented body-centred cubic structure to a -oriented face-centred cubic lattice, captured at crack tips during the straining of molybdenum inside a transmission electron microscope at room temperature. The face-centred cubic domains then revert into -oriented body-centred cubic domains, equivalent to a lattice rotation of 54.7°, and ~15.4% tensile strain is reached. The face-centred cubic structure appears to be a well-defined metastable state, as evidenced by scanning transmission electron microscopy and nanodiffraction, the Nishiyama-Wassermann and Kurdjumov-Sachs relationships between the face-centred cubic and body-centred cubic structures and molecular dynamics simulations. Our findings reveal a deformation mechanism for elemental metals under high-stress deformation conditions.

  13. Solution-combustion synthesized aluminium-doped spinel (LiAl(subx)Mn(sub2-x)O(sub4) as a high-performance lithium-ion battery cathode material

    CSIR Research Space (South Africa)

    Kebede, MA

    2015-06-01

    Full Text Available High-performing (LiAl(subx)Mn(sub2-x)O(sub4) (x = 0, 0.125, 0.25, 0.375, and 0.5) spinel cathode materials for lithium-ion battery were developed using a solution combustion method. The as-synthesized cathode materials have spinel cubic structure...

  14. Local structural evidence for strong electronic correlations in spinel LiRh2O4

    Science.gov (United States)

    Knox, K. R.; Abeykoon, A. M. M.; Zheng, H.; Yin, W.-G.; Tsvelik, A. M.; Mitchell, J. F.; Billinge, S. J. L.; Bozin, E. S.

    2013-11-01

    The local structure of the spinel LiRh2O4 has been studied using atomic-pair distribution function analysis of powder x-ray diffraction data. This measurement is sensitive to the presence of short Rh-Rh bonds that form due to dimerization of Rh4+ ions on the pyrochlore sublattice, independent of the existence of long-range order. We show that structural dimers exist in the low-temperature phase, as previously supposed, with a bond shortening of Δr˜0.15 Å. The dimers persist up to 350 K, well above the insulator-metal transition, with Δr decreasing in magnitude on warming. Such behavior is inconsistent with the Fermi-surface nesting-driven Peierls transition model. Instead, we argue that LiRh2O4 should properly be described as a strongly correlated system.

  15. Multifunctional thick-film structures based on spinel ceramics for environment sensors

    Energy Technology Data Exchange (ETDEWEB)

    Vakiv, M; Hadzaman, I; Klym, H; Shpotyuk, O [Institute of Materials of SRC ' Carat' , 202 Stryjska str., Lviv, 79031 (Ukraine); Brunner, M, E-mail: shpotyuk@novas.lviv.ua, E-mail: klymha@yahoo.com [Fachhochschule Koeln/University of Applied Sciences, 2 Betzdorfer str., Koeln, 50679 (Germany)

    2011-04-01

    Temperature sensitive thick films based on spinel-type NiMn{sub 2}O{sub 4}-CuMn{sub 2}O{sub 4}-MnCo{sub 2}O{sub 4} manganites with p- and p{sup +}-types of electrical conductivity and their multilayer p{sup +}-p structures were studied. These thick-film elements possess good electrophysical characteristics before and after long-term ageing test at 170 deg. C. It is shown that degradation processes connected with diffusion of metallic Ag into film grain boundaries occur in one-layer p-and p{sup +}-conductive films. Some part of the p{sup +}-p structures were of high stability, the relative electrical drift being no more than 1 %.

  16. Scale up of large ALON® and spinel windows

    Science.gov (United States)

    Goldman, Lee M.; Kashalikar, Uday; Ramisetty, Mohan; Jha, Santosh; Sastri, Suri

    2017-05-01

    Aluminum Oxynitride (ALON® Transparent Ceramic) and Magnesia Aluminate Spinel (Spinel) combine broadband transparency with excellent mechanical properties. Their cubic structure means that they are transparent in their polycrystalline form, allowing them to be manufactured by conventional powder processing techniques. Surmet has scaled up its ALON® production capability to produce and deliver windows as large as 4.4 sq ft. We have also produced our first 6 sq ft window. We are in the process of producing 7 sq ft ALON® window blanks for armor applications; and scale up to even larger, high optical quality blanks for Recce window applications is underway. Surmet also produces spinel for customers that require superior transmission at the longer wavelengths in the mid wave infra-red (MWIR). Spinel windows have been limited to smaller sizes than have been achieved with ALON. To date the largest spinel window produced is 11x18-in, and windows 14x20-in size are currently in process. Surmet is now scaling up its spinel processing capability to produce high quality window blanks as large as 19x27-in for sensor applications.

  17. Structural and magnetic properties of Zn{sub x}Mn{sub 3−x}O{sub 4} spinels

    Energy Technology Data Exchange (ETDEWEB)

    Nádherný, Ladislav, E-mail: ladislav.nadherny@vscht.cz [Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6 (Czech Republic); Maryško, Miroslav [Institute of Physics of the Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 00 Prague 6 (Czech Republic); Sedmidubský, David [Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6 (Czech Republic); Martin, Christine [Laboratoire CRISMAT, CNRS UMR 6508, ENSICAEN, 6 Bd. du Maréchal Juin, 14050 Caen Cedex 4 (France)

    2016-09-01

    To study structural and magnetic properties of spinels a series of ceramic samples with a different Zn:Mn ratio was prepared by high-temperature annealing in air followed by quenching in liquid nitrogen. The spinels with nominal composition of Zn{sub x}Mn{sub 3−x}O{sub 4} (x=0–1.29) were characterized by means of X-ray diffraction, Raman spectroscopy, scanning electron microscopy and SQUID magnetometry. Two tetragonal spinels of the same I4{sub 1}/amd space-group were identified based on the crystallographic, vibrational and grain-morphology point of view and described in detail. The unit-cell parameters and phase ratio of the spinel phases were determined using Rietveld refinement. According to the factor-group analysis the majority of the vibrational modes were identified in the Raman spectra. The magnetic properties of Zn{sub x}Mn{sub 3−x}O{sub 4} spinels are in agreement with a model of nanoscale ferrimagnetic Mn{sub 3}O{sub 4} clusters in the antiferromagnetic ZnMn{sub 2}O{sub 4} matrix (T{sub N}≈60 K). New features are a constricted hysteresis loop for x=0.3, and the effect of defects on magnetic properties for high Zn content which points to a good quality of the samples prepared by a solid state reaction. - Highlights: • Nanoscale ferromagnetic hausmannite clusters in the antiferromagnetic spinel matrix. • The Zn{sub 0.3}Mn{sub 2.7}O{sub 4} constricted magnetic loop. • Structural changes corresponding to the various Zn/Mn ratio described by Raman spectroscopy – 9 of 10 theoretical modes detected.

  18. Use of the Primitive Unit Cell in Understanding Subtle Features of the Cubic Closest-Packed Structure

    Science.gov (United States)

    Hawkins, John A.; Rittenhouse, Jeffrey L.; Soper, Linda M.; Rittenhouse, Robert C.

    2008-01-01

    One of the most important crystal structures adopted by metals is characterized by the "abcabc"...stacking of close-packed layers. This structure is commonly referred to in textbooks as the cubic close-packed (ccp) or face-centered cubic (fcc) structure, since the entire lattice can be generated by replication of a face-centered cubic unit cell…

  19. Pressure-induced structural evaluation and insulator-metal transition in the mixed spinel ferrite Z n0.2M g0.8F e2O4

    Science.gov (United States)

    Rahman, S.; Samanta, Sudeshna; Errandonea, D.; Yan, Shuai; Yang, Ke; Lu, Junling; Wang, Lin

    2017-01-01

    The effect of pressure on the electronic properties and crystal structure in a mixed spinel ferrite Z n0.2M g0.8F e2O4 was studied for the first time up to 48 GPa at room temperature using x-ray diffraction, Raman spectroscopy, and electrical transport measurements. The sample was cubic (spinel-type F d 3 ¯m ) at ambient pressure and underwent a pressure-induced structural transition to an orthorhombic phase (CaT i2O4-type B b m m ) at 21 GPa. This structural transformation corresponded to a first-order phase transition that involved 7.5% molar volume shrinkage. The onset of the Mott insulator-metal transition (IMT) around 20 GPa was due to a spin crossover mechanism that led to the F e3 + magnetic moment collapse. All the Raman modes disappeared at high pressures, which supported metallization. Analysis of structural and electrical transport measurements showed a simultaneous volume collapse and sharp IMT within a narrow pressure range. The orthorhombic high-pressure phase was found to have a higher conductivity than the cubic phase. The pressure dependence of the conductivity supported the metallic behavior of the high-pressure phase.

  20. Research of High Temperature Crystalline Structure and Property Evolution of Magnesium Aluminate Spinel

    Institute of Scientific and Technical Information of China (English)

    YU Yan; RUAN Yu-Zhong; WU Ren-Ping; LIU Sheng; ZENG Hua-Rui

    2008-01-01

    Magnesium aluminate spinel (MgAl2O4) with high purity has been prepared by materials to discuss the change laws and characteristics of crystalline structure, microstructures and properties. X-ray diffraction (XRD) and scanning electron microscopy (SEM), together with relevant analysis software, were used to characterize the crystal phases and microstructures so as to get MgAl2O4. Results show that when increasing the holding time the amount of MgAl2O4 increases firstly and then keeps stable, but bulk density and bending strength increase firstly and then decrease.The best holding time is determined to be 3 h because at this time the corresponding MgAl2O4 content is up to 93%, bulk density 3.23 g.cm-3, apparent porosity 4.6% and bending strength 122.4 MPa.

  1. Mechanical properties, anisotropy and hardness of group IVA ternary spinel nitrides

    Science.gov (United States)

    Ding, Ying-Chun; Chen, Min

    2013-10-01

    In this work, new ternary cubic spinel structures are designed by the substitutional method. The structures, elasticity properties, intrinsic hardness and Debye temperature of the cubic ternary spinel nitrides are studied by first principles based on the density-functional theory. The results show that γ-CSn2N4, γ-SiC2N4, γ-GeC2N4 and γ-SnC2N4 are not mechanically stable. The elastic constants Cij of these cubic spinel structures are obtained using the stress-strain method. Derived elastic constants, such as bulk modulus, shear modulus, Young's modulus, Poisson coefficient and brittle/ductile behaviour are estimated using Voigt-Reuss-Hill theories. The B/G value, the Poisson's ratio and anisotropic factor are calculated for eight ternary stable crystals. Based on the microscopic hardness model, we further estimate the Vickers hardness of all the stable crystals. From the calculated hardness of the stable group IVA ternary spinel nitrides by Gao's and Jiang's methods, it is observed that the stable group IVA ternary spinel nitrides are not superhard materials except for γ-CSi2N4. Furthermore, the Debye temperature for the eight stable crystals is also estimated.

  2. Theoretical Investigation of the Structural, Elastic, and Thermodynamic Properties of MgAl2O4 Spinel under High Pressure

    Science.gov (United States)

    Mao, Xiao-Chun; Liu, Ke; Hou, Bao-Sen; Tan, Jiao; Zhou, Xiao-Lin

    2016-11-01

    The structural and elastic properties of MgAl2O4 spinel under high pressure are investigated through the first-principles calculations. The lattice parameters and elastic constants are in good agreement with the available experimental and theoretical results. The polycrystalline elastic moduli of MgAl2O4 spinel are calculated using the Voigt-Reuss-Hill approximation. By the elastic stability criteria, the MgAl2O4 spinel is mechanically stable within 80 GPa. MgAl2O4 possesses ductile nature, and the ductility is enhanced with the increase of pressure. The sound velocities over a wide range of pressures are also obtained. Furthermore, the elastic anisotropies of MgAl2O4 are investigated via the various anisotropic indexes and the 3D surface constructions. It is found that MgAl2O4 is isotropic for bulk modulus, while is anisotropic for shear modulus and Young's modulus, and the elastic anisotropy of MgAl2O4 increases due to the applying pressure. Besides, the directions with smaller values of shear modulus for MgAl2O4 will deform preferentially under high hydrostatic pressure. Through the quasi-harmonic Debye model, we also investigated the thermodynamic properties of MgAl2O4 spinel.

  3. Structure of the body-centered cubic phase of lipid systems.

    Science.gov (United States)

    Saludjian, P; Reiss-Husson, F

    1980-12-01

    A new model is proposed for the structure of the body-centered cubic phase of lipid systems. Infinite rods of polar groups (and water) are arranged with axes parallel to the four cubic [unk]1 1 1[unk] directions. The hydrocarbon chains fill the space between the rods to form a continuous matrix. With this unified topology, the model explains satisfactorily the x-ray diffraction patterns of strontium soaps, lecithin, galactolipids, potassium soaps, and hexadecyltrimethylammonium bromide and explains the transition between cubic/H(II) phases. The paradoxical thermal effects on the lipid cubic phase, in particular the decrease of unit cell dimensions with increasing temperature, can be explained with the proposed model by mechanisms similar to those used for the monodimensional and bidimensional (mesomorphic) phases.

  4. Structure and electromagnetic properties of NiZn spinel ferrite with nano-sized ZnAl{sub 2}O{sub 4} additions

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Zongliang, E-mail: zzlma@163.com; Zhang, Huaiwu; Yang, Qinghui; Jia, Lijun

    2015-11-05

    In this study, nanocrystalline ZnAl{sub 2}O{sub 4} (ZA) (x = 0–20 wt%) were introduced into Ni{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4} ferrite (NZ) by a solid-state reaction method combining a sol–gel auto-combustion method. The effects of ZA addition on the crystalline phase formation, microstructures, magnetic and dielectric properties were systematically investigated. X-ray diffraction and scanning electron microscope results reveal that the added ZA can fully solve into the NZ to form a ceramic with single-phase cubic spinel structure, and the grain size decreases obviously as x > 5 wt%. Meanwhile, the magnetic and dielectric properties exhibit significantly dependent on the ZA addition content. With the increasing addition level of ZA from 0 to 20 wt%, the initial permeability μ{sub i} is found increased initially and then decreased with the maximum 679 at x = 0.5 wt%. For the samples with x ≤ 5 wt%, permittivity ε′ is relatively higher at low frequencies (ε′ = 91–138 at 1 MHz) and dielectric loss tan δ{sub ε} shows distinct peak behavior. When x reaches 10 wt%, however, the ε′ and tan δ{sub ε} show very stable spectra from 1 MHz to 1 GHz. - Highlights: • Various amount of nanocrystalline ZnAl{sub 2}O{sub 4} (ZA) were introduced into NiZn ferrite. • NiZn ferrite can form single-phase spinel ceramic materials with ZA additives. • ZA has significant effects on magnetic and dielectric properties of the ceramics. • It provides a new method for fabricating NiZn ferrite with tunable properties.

  5. Transparent polycrystalline cubic silicon nitride

    Science.gov (United States)

    Nishiyama, Norimasa; Ishikawa, Ryo; Ohfuji, Hiroaki; Marquardt, Hauke; Kurnosov, Alexander; Taniguchi, Takashi; Kim, Byung-Nam; Yoshida, Hidehiro; Masuno, Atsunobu; Bednarcik, Jozef; Kulik, Eleonora; Ikuhara, Yuichi; Wakai, Fumihiro; Irifune, Tetsuo

    2017-01-01

    Glasses and single crystals have traditionally been used as optical windows. Recently, there has been a high demand for harder and tougher optical windows that are able to endure severe conditions. Transparent polycrystalline ceramics can fulfill this demand because of their superior mechanical properties. It is known that polycrystalline ceramics with a spinel structure in compositions of MgAl2O4 and aluminum oxynitride (γ-AlON) show high optical transparency. Here we report the synthesis of the hardest transparent spinel ceramic, i.e. polycrystalline cubic silicon nitride (c-Si3N4). This material shows an intrinsic optical transparency over a wide range of wavelengths below its band-gap energy (258 nm) and is categorized as one of the third hardest materials next to diamond and cubic boron nitride (cBN). Since the high temperature metastability of c-Si3N4 in air is superior to those of diamond and cBN, the transparent c-Si3N4 ceramic can potentially be used as a window under extremely severe conditions. PMID:28303948

  6. Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of He+9 Cluster

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jian-Ping; GOU Qing-Quan; LI Ping

    2004-01-01

    The formation mechanism for the body-centered cubic structure of He+9 cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy -25.6669 (a.u.) at R = 2.550ao. The binding energy of He+9 with respect to He+ + 8He was calculated to be 0.8857 a.u. This means that the cluster of He+9 may be formed in the body-centered cubic structure of R = 2.55a0.

  7. CoMn2O4 spinel from a MOF: synthesis, structure and magnetic studies.

    Science.gov (United States)

    Mahata, Partha; Sarma, Debajit; Madhu, C; Sundaresen, A; Natarajan, Srinivasan

    2011-03-07

    A hydrothermal reaction of Mn(OAc)(2)·4H(2)O, Co(OAc)(2)·4H(2)O and 1,2,4 benzenetricarboxylic acid at 220 °C for 24 h gives rise to a mixed metal MOF compound, [CoMn(2){C(6)H(3)(COO)(3)}(2)], I. The structure is formed by the connectivity between octahedral CoO(6) and trigonal prism MnO(6) units connected through their vertices forming a Kagome layer, which are pillared by the trimellitate. Magnetic susceptibility studies on the MOF compound indicate a canted anti-ferromagnetic behavior, due to the large antisymmetric DM interaction between the M(2+) ions (M = Mn, Co). Thermal decomposition studies indicate that the MOF compound forms a tetragonal mixed-metal spinel phase, CoMn(2)O(4), with particle sizes in the nano regime at 400 °C. The particle size of the CoMn(2)O(4) can be controlled by varying the decomposition temperature of the parent MOF compound. Magnetic studies of the CoMn(2)O(4) compound suggests that the coercivity and the ferrimagnetic ordering temperatures are dependent on the particle size.

  8. Structural, Optical, and Magnetic Characterization of Spinel Zinc Chromite Nanocrystallines Synthesised by Thermal Treatment Method

    Directory of Open Access Journals (Sweden)

    Salahudeen A. Gene

    2014-01-01

    Full Text Available The present study reports the structural and magnetic characterization of spinel zinc chromite (ZnCr2O4 nanocrystallines synthesized by thermal treatment method. The samples were calcined at different temperatures in the range of 773 to 973 K. Polyvinylpyrrolidone was used to control the agglomeration of the nanoparticles. The average particle size of the synthesized nanocrystals was determined by powder X-ray diffraction which shows that the crystallite size increases from 19 nm at 773 K to 24 nm at 973 K and the result was in good agreement with the transmission electron microscopy images. The elemental composition of the samples was determined by energy dispersed X-ray spectroscopy which confirmed the presence of Zn, Cr, and O in the final products. Fourier transform infrared spectroscopy also confirmed the presence of metal oxide bands for all the samples calcined at different temperature. The band gap energy was calculated from UV-vis reflectance spectra using the Kubelka-Munk function and the band gap energy of the samples was found to decrease from 4.03 eV at 773 K to 3.89 eV at 973 K. The magnetic properties were also demonstrated by electron spin resonance spectroscopy, the presence of unpaired electrons was confirmed, and the resonant magnetic field and the g-factor of the calcined samples were also studied.

  9. Zn{sub x-1}Cu{sub x}Mn{sub 2}O{sub 4} spinels; synthesis, structural characterization and electrical evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Mendez M, F.; Lima, E.; Bosch, P.; Pfeiffer, H. [UNAM, Instituto de Investigaciones en Materiales, Circuito Exterior, Ciudad Universitaria, 04510 Mexico D. F. (Mexico); Gonzalez, F., E-mail: pfeiffer@iim.unam.m [Universidad Autonoma Metropolitana, Unidad Iztapalapa, Av. San Rafael Atlixco No. 186, Col. Vicentina, 09340 Mexico D. F. (Mexico)

    2010-07-01

    This work presents the structural characterization and electrical evaluation of Zn{sub x-1}Cu{sub x}Mn{sub 2}O{sub 4} spinels, which are materials presented as secondary phases into the vari stor ceramic systems. Samples were analyzed by X-ray diffraction, solid-state nuclear magnetic resonance, infrared spectroscopy, scanning electron microscopy and impedance spectroscopy. Although, the addition of copper to the ZnMn{sub 2}O{sub 4} spinel did not produce morphological changes, the structure and electrical behaviors changed considerably. Structurally, copper addition induced the formation of partial inverse spinels, and its addition increases significantly the electrical conductivity. Therefore, the formation of Zn{sub x-1}Cu{sub x}Mn{sub 2}O{sub 4} spinels, as secondary phases into the vari stor materials, may compromise significantly the vari stor efficiency. (Author)

  10. Structural phase stability, magnetism and microwave properties of Co{sub 2}FeO{sub 4} spinel oxide

    Energy Technology Data Exchange (ETDEWEB)

    Meriakri, V; Parckhomenko, M; Gratowski, S Von [Institute of Radio Engineering and Electronics, Russian Academy of Sciences, Fryazino (Russian Federation); Bhowmik, R N; Muthuselvam, I Panneer, E-mail: v-meriakri@gmx.ne, E-mail: rnbhowmik.phy@pondiuni.edu.i [Department of Physics, Pondicherry University, R. Venkataraman Nagar, Kalapet, Pondicherry-605014 (India)

    2010-01-01

    Correlation between crystal structure and physical properties for Co{sub 2}FeO{sub 4} spinel oxide are studied. There are two coexisting phases, Fe rich and Co rich spinels, for S80, S86, S100 samples. The S90 and S95 samples showed single phase nature. A small signature of second phase is noted for S95 sample from the temperature dependence of magnetization measurement. The single phase with single Curie temperature at about 453 K is confirmed for S90 sample. Interestingly, S95 sample showed minimum magnetic energy loss. The complex magnetic permittivity and dielectric permeability at 4.6 GHz and 7.2 GHz has been measured for all samples. There is a correlation between annealing temperature for the samples and measured electromagnetic properties.

  11. Isolation of mitochondria with cubic membrane morphology reveals specific ionic requirements for the preservation of membrane structure.

    Science.gov (United States)

    Chong, Ketpin; Tan, Olivia Li Ling; Almsherqi, Zakaria A; Lin, Qingsong; Kohlwein, Sepp D; Deng, Yuru

    2015-03-01

    Biological membranes with cubic symmetry are a hallmark of virus-infected or diseased cells. The mechanisms of formation and specific cellular functions of cubic membranes, however, are unclear. The best-documented cubic membrane formation occurs in the free-living giant amoeba Chaos carolinense. In that system, mitochondrial inner membranes undergo a reversible structural change from tubular to cubic membrane organization upon starvation of the organism. As a prerequisite to further analyze the structural and functional features of cubic membranes, we adapted protocols for the isolation of mitochondria from starved amoeba and have identified buffer conditions that preserve cubic membrane morphology in vitro. The requirement for high concentration of ion-chelating agents in the isolation media supports the importance of a balanced ion milieu in establishing and maintaining cubic membranes in vivo.

  12. Structural Characterization of Cubic GaN Grown on GaAs(001) Substrates

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xinhe; QU Bo; WANG Yutian; YANG Hui; LIANGJunwu; HAN Jingyi

    2001-01-01

    Structural characteristics of cubic GaN epilayers grown on GaAs(001) were studied using X-ray double-crystal diffraction technique. The structure factors of cubic GaN(002) and (004) components are approximately identical. However, the integrated intensities of the rocking curve for cubic (002) components are over five times as those of (004)components. The discrepancy has been interpreted in detail considering other factors. In the conventional double crystal rocking curve, the peak broadening includes such information caused by the orientation distribution (mosaicity) and the distribution of lattice spacing. These two kinds of distributions can be distinguished by the triple-axis diffraction in which an analyzer crystal is placed in front of the detector.Moreover, the peak broadening was analyzed by reciprocal lattice construction and Eward sphere. By using triple-axis diffraction of cubic (002) and (113)components, domain size and dislocation density were estimated. The fully relaxed lattice parameter of cubic GaN was determined to be about 0.451 ± 0.001nm.

  13. The Effect of Contact Non-equilibrium Plasma on Structural and Magnetic Properties of Mn X Fe3 - X O4 Spinels

    Science.gov (United States)

    Frolova, L. A.; Derhachov, M. P.

    2017-08-01

    Nano-sized manganese ferrites Mn x Fe3 - x O4 ( x = 0-1.3) were prepared using contact non-equilibrium plasma (CNP) in two different pH (11.5 and 12.5). The influence of synthesis conditions (e.g., cation ratio and initial pH) on phase composition, crystallite size, and magnetic properties were investigated employing X-ray diffraction (XRD), differential thermal analysis (DTA), Fourier transform infrared (FTIR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and magnetic measurement techniques. The formation of monodispersed faceted ferrite particles at x = 0-0.8 was shown. The FTIR spectra revealed reflection in region 1200-1700 cm-1 caused by the presence of water adsorbed on the surface of Fe3 - x Mn x O4 micro-granules or embedded into their crystal lattice. The most sensitivity of reflection spectra to the composition changes takes place within a 400-1200 cm-1 range, typical to the stretching vibrations of Fe(Mn)-O (up to 700 cm-1 ), Fe(Mn)-OH, and Fe(Mn)-OH2 bonds (over 700 cm-1). The XRD results showed that the nanocrystalline Mn x Fe3 - x O4 (0 < x < 1.0) had cubic spinel crystal structure with average crystallite size 48-49 A. The decrease of crystalline size with the x increase was also observed.

  14. On structural transitions in a discontinuous micellar cubic phase loaded with sodium diclofenac.

    Science.gov (United States)

    Efrat, R; Aserin, A; Garti, N

    2008-05-01

    An intermediate mesophase of lyotropic liquid crystalline structure from the ternary mixtures of glycerol monooleate, water, and ethanol was recently characterized in our lab. This mesophase, termed Q(L), consists of discrete discontinuous micelles arranged in a cubic array. The Q(L) phase can solubilize very significant loads of water-insoluble anti-inflamatory drug sodium diclofenac (Na-DFC). Close examination of the internal structures of the lyotropic liquid structure upon increasing the solubilization loads reveals the existence of three structural transitions controlled by the Na-DFC levels. Up to 0.4 wt% Na-DFC, the Q(L) structure remains intact with some influence on the hydration of the headgroups and on the intermicellar forces. However, at 0.8 to 1.2 wt% Na-DFC, the discontinuous micellar cubic phase is transformed into a more condensed mesophase of a bicontinuous cubic phase. At > or =1.2 wt% Na-DFC, the cubic phase is converted into a lamellar phase (L(alpha)). Within 5.5 to 7.3 wt% Na-DFC the mesophase is progressively transformed into a less ordered lamellar structure. At 12 wt% Na-DFC crystals tend to precipitate out. At low Na-DFC concentrations the drug behaves like a lyotropic or kosmotropic salt and can salt-out the surfactant from its water layer, but at higher levels it behaves like a hydrotropic, chaotropic salt and can salt-in the surfactant. The Na-DFC location and position within the interface as well as its polarization and partial ionization are strongly affected by its solubilization contents and the structure that it is inducing. In the cubic phase the drug is located less close to the hydration layer while once transition occurs it is exposed more to the water layer and the surfactant headgroups.

  15. A note on the prolongation structure of the cubically nonlinear integrable Camassa-Holm type equation

    Energy Technology Data Exchange (ETDEWEB)

    Stalin, S. [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India); Senthilvelan, M., E-mail: velan@cnld.bdu.ac.in [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India)

    2011-10-17

    In this Letter, we formulate an exterior differential system for the newly discovered cubically nonlinear integrable Camassa-Holm type equation. From the exterior differential system we establish the integrability of this equation. We then study Cartan prolongation structure of this equation. We also discuss the method of identifying conservation laws and Baecklund transformation for this equation from the identified exterior differential system. -- Highlights: → An exterior differential system for a cubic nonlinear integrable equation is given. → The conservation laws from the exterior differential system is derived. → The Baecklund transformation from the Cartan-Ehresmann connection is obtained.

  16. The structure model of a cubic aperiodic phase ('quasicrystal without forbidden symmetry axes').

    Science.gov (United States)

    Kraposhin, V S; Talis, A L; Thanh Lam, Ha

    2008-03-19

    A model structure of the aperiodic cubic phase (a cubic quasicrystal) has been constructed as a periodical packing of hierarchical octahedral clusters which were composed of truncated tetrahedra (Friauf-Laves polyhedra) and chains of Frank-Kasper polyhedra with 14 vertices. The construction of the hierarchical model for the cubic aperiodic phase became possible due to the discovery of a new space subdivision with equal edges and with vertices belonging to two orbits of the space group Fm3m. The subdivision is characterized by unique values and unique relations between the coordinates of the starting points of two orbits. Calculated x-ray diffraction patterns for the proposed hierarchical model are in qualitative agreement with published experimental x-ray patterns for aperiodical phases observed in melt-quenched Mg-Al and Fe-Nb-B-Si alloys.

  17. ELNES investigations of the oxygen K-edge in spinels.

    Science.gov (United States)

    Docherty, F T; Craven, A J; McComb, D W; Skakle, J

    2001-02-01

    The results of a systematic study of the oxygen K-edge electron energy-loss spectroscopy (ELNES) from a series of aluminium- and chromium-containing spinels are presented. Extra fine structure in the region up to 10 eV above the edge onset is observed for the chromium-containing compounds and is assigned to transitions to states created by mixing of oxygen 2p and metal 3d orbitals. The experimental data has been simulated using the multiple scattering code, FEFF8. Good agreement was obtained in the case of magnesium aluminate, but relatively poor agreement was obtained in the case of the chromites. The possible fingerprints in the oxygen K-edge ELNES corresponding to a high degree of inversion the spinel structure and to a tetragonal distortion of the cubic structure are discussed.

  18. Detection of structural varieties of red gem spinels from Ratnapura, Sabaragamuwa province of Sri Lanka

    NARCIS (Netherlands)

    Lagerwey, A.A.F.

    1974-01-01

    A new instrumental method for spectrographical detection of particularities of crystal fields around optically active ions, such as the trivalent chromium ion, was applied to an investigation of red magnesium-spinels from the Ratnapura gem gravels; also from Kangaiyam in India and some other sources

  19. Pressure-induced frustration in charge ordered spinel AlV2O4

    Science.gov (United States)

    Kalavathi, S.; Vennila Raju, Selva; Williams, Quentin; Sahu, P. Ch; Sastry, V. S.; Sahu, H. K.

    2013-07-01

    AlV2O4 is the only spinel compound so far known that exists in the charge ordered state at room temperature. It is known to transform to a charge frustrated cubic spinel structure above 427 ° C. The presence of multivalent V ions in the pyrochlore lattice of the cubic spinel phase brings about the charge frustration that is relieved in the room temperature rhombohedral phase by the clustering of vanadium into a heptamer molecular unit along with a lone V atom. The present work is the first demonstration of pressure-induced frustration in the charge ordered state of AlV2O4. Synchrotron powder x-ray diffraction studies carried out at room temperature on AlV2O4 subjected to high pressure in a diamond anvil cell show that the charge ordered rhombohedral phase becomes unstable under the application of pressure and transforms to the frustrated cubic spinel structure. The frustration is found to be present even after pressure recovery. The possible role of pressure on vanadium t2g orbitals in understanding these observations is discussed.

  20. Applications of Cubic MgZnO Thin Films in Metal-Insulator-Silicon Structures

    Institute of Scientific and Technical Information of China (English)

    LIANG Jun; WU Hui-Zhen; LAO Yan-Feng; QIU Dong-Jiang; CHEN Nai-Bo; XU Tian-Ning

    2004-01-01

    @@ Cubic Mgo.55Zno.45O thin film alloys have been deposited on Si substrates at low growth temperature. The topography of the cross section of the epitaxial film by scanning electronic microscope demonstrates good mor phology and high interfacial quality. The high (001) orientation and wide band-gap (Eg > 5.5 eV) of the cubic Mgo.55Zno.45 O thin films accord with the guidelines for metal-insulator-silicon (MIS) device applications. Using the cubic ternary thin films as insulators, MIS structures have been fabricated. The capacitance-voltage measurements show the flat band voltage shift VFB of11.8 V and mobile ion density Dmc of 5.57 × 1010 cm-2 for the MIS structure. Leakage current density as low as ~ 10-7 A/cm2 is obtained at E = 700 kV/cm by the currentvoltage measurements. These unique structural and electrical properties of the fabricated MIS devices indicate that cubic MgZnO materials could become a new candidate for high-κ dielectrics used in silicon integrated circuit technologies.

  1. Local structure and defect chemistry of substituted lithium manganate spinels: X-ray absorption and computer simulation studies

    Energy Technology Data Exchange (ETDEWEB)

    Ammundsen, B. [Centre National de la Recherche Scientifique, 34 - Montpellier (France). Lab. des Agregats Moleculaires et Materiaux Inorganique; Victoria Univ., Wellington (New Zealand). School of Chemical and Physical Sciences; Saiful Islam, M. [Surrey Univ., Guildford (United Kingdom). Dept. of Chemistry; Jones, D.J.; Roziere, J. [Centre National de la Recherche Scientifique, 34 - Montpellier (France). Lab. des Agregats Moleculaires et Materiaux Inorganique

    1999-09-01

    The charge distributions and effects on local structure resulting from substitution of Mn by Ti, Cr, Co and Ga in LiMn{sub 2}O{sub 4} are determined by X-ray absorption spectroscopy. Atomistic simulation methods are used to obtain additional insights into local structure and to calcualte the energetics of lithium disorder and migration in lattices containing these substitutional ions or Li on octahedral Mn sites. The formation of protonic species in spinel lithium manganates is discussed in relation to a tetrahedral-octahedral vacancy pair model. (orig.)

  2. Studies on structural and electrical properties of Li0.5-0.5xCoxFe2.5-0.5xO4 (0≤x≤0.6) spinel ferrite

    Science.gov (United States)

    Sawant, V. S.; Bagade, A. A.; Rajpure, K. Y.

    2015-10-01

    In the present work, nanocrystalline Li0.5-0.5xCoxFe2.5-0.5xO4 (for x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) ferrite systems were synthesized by solution combustion method. The Rietveld analysis of X-ray result confirms the formation of a single phase spinel cubic crystal structure of the ferrite sample. The lattice constant of the material increases from 8.33 Å to 8.36 Å with increasing cobalt content in lithium ferrite. The cation distribution study reveals that the Co-Li ferrite is in the mixed spinel structure of the composition. The DC electrical resistivity result confirms the semiconducting nature and the Curie temperature decreases with increase in Co2+ content. The dielectric constant, loss tangent and dielectric loss decrease with frequency and remain constant at higher frequencies are observed, showing the usual dielectric dispersion due to space charge polarization. The impedance spectroscopy analysis of samples reveals the grain interior contribution in the conduction process. The AC conductivity as a function of frequency verifies that the small polarons are responsible for conduction process.

  3. The effect of annealing temperature on the structure and optical properties of sol-gel derived nanocrystalline cobalt aluminate spinel

    Energy Technology Data Exchange (ETDEWEB)

    Kurajica, S., E-mail: stankok@fkit.hr [University of Zagreb, Faculty of Chemical Engineering and Technology, 19 Marulic Square, HR-10000 Zagreb (Croatia); Popovic, J. [Division of Materials Physics, Ruder Boskovic Institute, Bijenicka 54, Zagreb (Croatia); Tkalcec, E. [University of Zagreb, Faculty of Chemical Engineering and Technology, 19 Marulic Square, HR-10000 Zagreb (Croatia); Grzeta, B. [Division of Materials Physics, Ruder Boskovic Institute, Bijenicka 54, Zagreb (Croatia); Mandic, V. [University of Zagreb, Faculty of Chemical Engineering and Technology, 19 Marulic Square, HR-10000 Zagreb (Croatia)

    2012-08-15

    The thermal evolution of a sol-gel derived cobalt aluminate (CoAl{sub 2}O{sub 4}) of a spinel-type structure was studied. The samples were prepared by the sol-gel technique using aluminum-sec-butoxide [Al(O{sup s}Bu){sub 3}] and cobalt nitrate hexahydrate Co(NO{sub 3}){sub 2} Multiplication-Sign 6H{sub 2}O as starting materials and ethyl-acetoacetate (C{sub 6}H{sub 10}O{sub 3}) as a chelating agent. The powder precursors were annealed at various temperatures ranging from 200 to 900 Degree-Sign C. The properties of products were characterized using differential thermal analysis and thermo-gravimetric analysis (DTA/TGA), UV-vis diffuse reflectance spectroscopy (DRS) and X-ray diffraction (XRD). The UV-vis DRS spectra revealed that in samples annealed at temperatures below 700 Degree-Sign C a part of Co existed in a 3 + oxidation state. The accommodation of Co{sup 3+} in octahedral cation sites yields with a green color. Thermal treatment at higher temperatures promote the reduction of Co{sup 3+} ions to Co{sup 2+} and a change of color from green to blue, later being characteristic of Co{sup 2+} ions in tetrahedral coordination. The XRD revealed that annealing of the precursor powder at a lower temperature (500 and 600 Degree-Sign C) resulted in a crystal spinel-type phase Co{sub 2}AlO{sub 4.} Annealing at higher temperatures (700-900 Degree-Sign C) induces a reaction of Co{sub 2}AlO{sub 4} with amorphous alumina producing a phase CoAl{sub 2}O{sub 4} having a partially inverse spinel structure, with {delta} in the range of 0.198-0.260. The spinel powders obtained at all annealing temperatures were in the nanosize range. -- Graphical abstract: UV-vis DRS spectra of cobalt aluminate powders heat treated at various temperatures. Highlights: Black-Right-Pointing-Pointer Sol-gel derived spinel-type CoAl{sub 2}O{sub 4} thermal evolution was monitored. Black-Right-Pointing-Pointer Below 700 Degree-Sign C part of Co exists in 3{sup +} state (octahedral sites), yielding green

  4. Structure and Luminescence Properties of Eu3+-Doped Cubic Mesoporous Silica Thin Films

    Directory of Open Access Journals (Sweden)

    Lu Qingshan

    2010-01-01

    Full Text Available Abstract Eu3+ ions-doped cubic mesoporous silica thin films with a thickness of about 205 nm were prepared on silicon and glass substrates using triblock copolymer as a structure-directing agent using sol–gel spin-coating and calcination processes. X-ray diffraction and transmission electron microscopy analysis show that the mesoporous silica thin films have a highly ordered body-centered cubic mesoporous structure. High Eu3+ ion loading and high temperature calcination do not destroy the ordered cubic mesoporous structure of the mesoporous silica thin films. Photoluminescence spectra show two characteristic emission peaks corresponding to the transitions of5D0-7F1 and 5D0-7F2 of Eu3+ ions located in low symmetry sites in mesoporous silica thin films. With the Eu/Si molar ratio increasing to 3.41%, the luminescence intensity of the Eu3+ ions-doped mesoporous silica thin films increases linearly with increasing Eu3+ concentration.

  5. Structure and luminescence properties of eu3+-doped cubic mesoporous silica thin films.

    Science.gov (United States)

    Lu, Qingshan; Wang, Zhongying; Wang, Peiyu; Li, Jiangong

    2010-02-11

    Eu3+ ions-doped cubic mesoporous silica thin films with a thickness of about 205 nm were prepared on silicon and glass substrates using triblock copolymer as a structure-directing agent using sol-gel spin-coating and calcination processes. X-ray diffraction and transmission electron microscopy analysis show that the mesoporous silica thin films have a highly ordered body-centered cubic mesoporous structure. High Eu3+ ion loading and high temperature calcination do not destroy the ordered cubic mesoporous structure of the mesoporous silica thin films. Photoluminescence spectra show two characteristic emission peaks corresponding to the transitions of5D0-7F1 and 5D0-7F2 of Eu3+ ions located in low symmetry sites in mesoporous silica thin films. With the Eu/Si molar ratio increasing to 3.41%, the luminescence intensity of the Eu3+ ions-doped mesoporous silica thin films increases linearly with increasing Eu3+ concentration.

  6. Mixed structural face-centered cubic and body-centered cubic orders in near stoichiometric Fe2MnGa alloys

    Science.gov (United States)

    Kudryavtsev, Y. V.; Perekos, A. E.; Uvarov, N. V.; Kolchiba, M. R.; Synoradzki, K.; Dubowik, J.

    2016-05-01

    Magnetic and transport properties of near stoichiometric metastable FexMnyGaz alloys (46 ≤ x ≤ 52, 17 ≤ y ≤ 25, 26 ≤ z ≤ 30) with face-centered cubic (FCC), body-centered cubic (BCC), and two-phase (FCC + BCC) structures are investigated. The experimental results are analyzed in terms of first-principles calculations of stoichiometric Fe2MnGa alloy with the L21, L12, and the tetragonally distorted L21 structural orderings. It is shown that the pure BCC and FCC phases have distinct magnetic and transport properties. Two-phase Fe2MnGa alloys have magnetic and transport properties typical of the mixed BCC and FCC phases. Among the investigated alloys, Fe46Mn24Ga30 has a martensitic transformation accompanied with significant changes of its magnetic and transport properties.

  7. Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Reffas, M. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.f [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Khenata, R. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Laboratoire de Physique Theorique, B.P. 230, Universite de Tlemcen, Tlemcen 13000 (Algeria); Ouahrani, T. [Laboratoire de Physique Quantique et de Modelisation Mathematique, Universite de Mascara, 29000 Mascara (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2010-09-15

    Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg{sub 2}O{sub 4} has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential. Computed lattice constant and internal free parameters are in good agreement with the available experimental results. The elastic constants and their pressure dependence are predicted using the static finite strain technique. A linear pressure dependence of the elastic stiffnesses is found. A set of isotropic elastic parameters and related properties, namely bulk and shear moduli, Young's modulus, Poisson's ratio, Lame's coefficients, average sound velocity and Debye temperature are numerically estimated in the frame-work of the Voigt-Reuss-Hill approximation for SnMg{sub 2}O{sub 4} polycrystalline. Band structure shows that SnMg{sub 2}O{sub 4} has a direct band gap ({Gamma}-{Gamma}), which increases with increase in pressure. Density of states and Mulliken population analysis show that the Mg-O bond is typically covalent due to the O-2p and Mg-2p states hybridizations. In order to understand the optical properties of SnMg{sub 2}O{sub 4}, the dielectric function, optical reflectivity, refractive index, extinction coefficient and electron energy loss function are calculated for radiation up to 40 eV. The pressure dependence of the zero-frequency limit of the real part of the dielectric function {epsilon}{sub 1}(0) and of the refractive index n(0) has been investigated. This is the first quantitative theoretical prediction of the elastic, electronic and optical properties of the SnMg{sub 2}O{sub 4} compound, and it still awaits experimental confirmation.

  8. Oxidation of Membrane Curvature-Regulating Phosphatidylethanolamine Lipid Results in Formation of Bilayer and Cubic Structures.

    Science.gov (United States)

    Sankhagowit, Shalene; Lee, Ernest Y; Wong, Gerard C L; Malmstadt, Noah

    2016-03-15

    Oxidation is associated with conditions related to chronic inflammations and aging. Cubic structures have been observed in the smooth endoplasmic reticulum and mitochondrial membranes of cells under oxidative stress (e.g., tumor cells and virus-infected cells). It has been previously suspected that oxidation can result in the rearrangement of lipids from a fluid lamellar phase to a cubic structure in organelles containing membranes enriched with amphiphiles that have nonzero intrinsic curvature, such as phosphatidylethanolamine (PE) and cardiolipin. This study focuses on the oxidation of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE), a lipid that natively forms an inverted hexagonal phase at physiological conditions. The oxidized samples contain an approximately 3:2 molar ratio of nonoxidized to oxidized DOPE. Optical microscopy images collected during the hydration of this mixture from a dried film suggest that the system evolves into a coexistence of a stable fluid lamellar phase and transient square lattice structures with unit cell sizes of 500-600 nm. Small-angle X-ray scattering of the same lipid mixture yielded a body-centered Im3m cubic phase with the lattice parameter of 14.04 nm. On average, the effective packing parameter of the oxidized DOPE species was estimated to be 0.657 ± 0.069 (standard deviation). This suggests that the oxidation of PE leads to a group of species with inverted molecular intrinsic curvature. Oxidation can create amphiphilic subpopulations that potently impact the integrity of the membrane, since negative Gaussian curvature intrinsic to cubic phases can enable membrane destabilization processes.

  9. Synthesis, Investigation on Structural and Magnetic Behaviors of Spinel M-Ferrite [M = Fe; Zn; Mn] Nanoparticles from Iron Sand

    Science.gov (United States)

    Bahtiar, S.; Taufiq, A.; Sunaryono; Hidayat, A.; Hidayat, N.; Diantoro, M.; Mufti, N.; Mujamilah

    2017-05-01

    Spinel M-ferrite [M = Fe; Zn; Mn] nanoparticles were prepared from iron sand using a coprecipitation-sonochemical approach. The purified Fe3O4 from iron sand, ZnCl2 and MnCl2.4H2O, HCl, and NH4OH were used as raw materials. X-Ray Diffractometer (XRD), Fourier Transform Infra-Red (FTIR) spectroscopy, Transmission Electron Microscopy (TEM), and Vibration Sample Magnetometer (VSM) were employed to characterize the crystal structure, functional groups, particle size, morphology, and magnetic behavior of the prepared samples, respectively. From the XRD data analysis, M-ferrite particles exhibited a single phase in spinel structure. Furthermore, the M-ferrite particle increased their lattice parameter and crystal volume tracking the metallic-ionic radii of M. The particle size of the M-ferrites particles varied with M, whereas the biggest and lowest were for Zn and Mn, respectively. Based on the magnetization curve, the M-ferrite nanoparticles tended to perform a superparamagnetic behavior and their saturation magnetization as a function of their M ion and particle size.

  10. Surface and structure modification induced by high energy and highly charged uranium ion irradiation in monocrystal spinel

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yitao, E-mail: yangyt@impcas.ac.cn [Materials Research Center, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Zhang, Chonghong; Song, Yin; Gou, Jie; Zhang, Liqing [Materials Research Center, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Meng, Yancheng; Zhang, Hengqing [Materials Research Center, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Ma, Yizhun [Materials Research Center, Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)

    2014-05-01

    Due to its high temperature properties and relatively good behavior under irradiation, magnesium aluminate spinel (MgAl{sub 2}O{sub 4}) is considered as a possible material to be used as inert matrix for the minor actinides burning. In this case, irradiation damage is an unavoidable problem. In this study, high energy and highly charged uranium ions (290 MeV U{sup 32+}) were used to irradiate monocrystal spinel to the fluence of 1.0 × 10{sup 13} ions/cm{sup 2} to study the modification of surface and structure. Highly charged ions carry large potential energy, when they interact with a surface, the release of potential energy results in the modification of surface. Atomic force microscopy (AFM) results showed the occurrence of etching on surface after uranium ion irradiation. The etching depth reached 540 nm. The surprising efficiency of etching is considered to be induced by the deposition of potential energy with high density. The X-ray diffraction results showed that the (4 4 0) diffraction peak obviously broadened after irradiation, which indicated that the distortion of lattice has occurred. After multi-peak Gaussian fitting, four Gaussian peaks were separated, which implied that a structure with different damage layers could be formed after irradiation.

  11. Determination of transition metal ion distribution in cubic spinel Co{sub 1.5}Fe{sub 1.5}O{sub 4} using anomalous x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Singh, M. N. [Indus Synchrotrons Utilization Division, Raja Ramanna Center for Advanced Technology, Indore – 452013 (India); Sinha, A. K., E-mail: anil@rrcat.gov.in; Ghosh, Haranath [Indus Synchrotrons Utilization Division, Raja Ramanna Center for Advanced Technology, Indore – 452013 (India); Homi Bhabha National Institute, BARC, Mumbai-400094 (India)

    2015-08-15

    We report anomalous x-ray diffraction studies on Co ferrite with composition Co{sub 1.5}Fe{sub 1.5}O{sub 4} to obtain the distribution of transition metal ions in tetrahedral and octahedral sites. We synthesize spinel oxide (Co{sub 1.5}Fe{sub 1.5}O{sub 4}) through co-precipitation and subsequent annealing route. The imaginary part (absorption) of the energy dependent anomalous form factor is measured and the real part is calculated theoretically through Kramers–Krönig transformation to analyze anomalous x-ray diffraction peak intensities. Fe and Co K-edge x-ray absorption near edge structure (XANES) spectra are used to estimate charge states of transition metals. Our analysis, within experimental errors, suggests 44% of the tetrahedral sites contain Co in +2 oxidation state and the rest 56% sites contain Fe in +2 and +3 oxidation states. Similarly, 47% of the octahedral sites contain Fe in +3 oxidation states, whereas, the rest of the sites contain Co in +2 and +3 oxidation states. While a distinct pre-edge feature in the Fe K-edge XANES is observed, Co pre-edge remains featureless. Implications of these results to magnetism are briefly discussed.

  12. Effect of the preparation method on the structural and catalytic properties of spinel cobalt-iron oxide

    Energy Technology Data Exchange (ETDEWEB)

    Hammiche-Bellal, Yasmina, E-mail: yasminahammiche@gmail.com [Laboratoire des Matériaux Catalytiques et Catalyse en Chimie Organique, Faculté de Chimie, USTHB, BP32 El Alia, Bab Ezzouar, 16111, Alger (Algeria); Djadoun, Amar [Laboratoire de Géophysique, FSTGAT, USTHB, BP32 El Alia, Bab Ezzouar, 16111, Alger (Algeria); Meddour-Boukhobza, Laaldja; Benadda, Amel [Laboratoire des Matériaux Catalytiques et Catalyse en Chimie Organique, Faculté de Chimie, USTHB, BP32 El Alia, Bab Ezzouar, 16111, Alger (Algeria); Auroux, Aline [Université Lyon 1, CNRS, UMR 5256, IRCELYON, Institut de Recherches sur la Catalyse et l' Environnement de Lyon, 2 Avenue Albert Einstein, F-69626, Villeurbanne (France); Berger, Marie-Hélène [Centre des Matériaux PIERRE-MARIE Fourt, UMR 7633, Paris (France); Mernache, Fateh [UDEC-CRND, COMENA, BP 43 Draria, 16050, Alger (Algeria)

    2016-07-01

    Spinel cobalt-iron oxide was synthesized by co-precipitation and hydrothermal routes. The effect of the co-precipitation experimental conditions, the calcination temperature and the hydrothermal synthesis time and temperature on the properties of the solids was studied. The prepared powders were evaluated as catalysts in the ethanol combustion reaction, and were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM/EDX), nitrogen adsorption–desorption isotherms (BET, BJH) and temperature programmed reduction (TPR) techniques. Using chloride salts as starting materials and sodium hydroxide as precipitating agent, the CoFe{sub 2}O{sub 4} prepared powders displayed a mesoporous structure with a pore distribution strongly dependent on the experimental conditions. A monophasic spinel phase in the case of the calcined solids was obtained while the hydrothermal process led to the formation of a mixture of single oxides in addition to the spinel phase. The variation of the crystallite size and the lattice parameter as a function of calcination temperature was similar, whereas this variation found to be irregular when the synthesis residence time in autoclave was increased. The hydrothermally treated solids show the best catalytic performance in the total oxidation of ethanol. The catalytic behavior was correlated with the crystallite size and the reduction temperature of cobalt species determined by the TPR analysis. - Highlights: • Pure CoFe{sub 2}O{sub 4} phase is obtained by co-precipitation method at calcination temperatures 500–900 °C. • The temperature of co-precipitation procedure influences strongly the growth of the solids during the calcination step. • The hydrothermal synthesis gives a mixture of oxides; CoFe{sub 2}O{sub 4} is the predominant phase. • The CoFe{sub 2}O{sub 4} spinel showed a good catalytic reactivity in the ethanol combustion reaction. • The catalysts prepared by hydrothermal process are more reactive and

  13. Magnetic properties of cubic FeCo nanoparticles with anisotropic long chain structure

    Science.gov (United States)

    Liu, Jinming; Wu, Kai; Wang, Jian-Ping

    2016-05-01

    Cubic FeCo alloy nanoparticles (NPs) with body-centered cubic (bcc) phase were prepared using sputter based gas-condensation method. When the NPs formed long chain assemblies, the magnetic properties were quite different from that of well-dispersed NPs. Most of the well-dispersed NPs were superparamagnetic at room temperature while the long chain NP assemblies were ferromagnetic with coercivities around 765 Oe, which displayed quite different magnetic properties. The ferromagnetism of long chain NPs was from the exchange coupling between NPs, which eventually led to the transition from superparamagnetism (SPM) to superferromagetism (SFM). Zero-field-cooled (ZFC) and field-cooled (FC) curves were obtained and long chain NP assemblies displayed ferromagnetism at the temperature ranging from 10 K to 400 K. Time-dependent remanent magnetic moment curves also indicated that the long chain structure had better thermal stability due to the strong exchange coupling.

  14. Magnetic properties of cubic FeCo nanoparticles with anisotropic long chain structure

    Directory of Open Access Journals (Sweden)

    Jinming Liu

    2016-05-01

    Full Text Available Cubic FeCo alloy nanoparticles (NPs with body-centered cubic (bcc phase were prepared using sputter based gas-condensation method. When the NPs formed long chain assemblies, the magnetic properties were quite different from that of well-dispersed NPs. Most of the well-dispersed NPs were superparamagnetic at room temperature while the long chain NP assemblies were ferromagnetic with coercivities around 765 Oe, which displayed quite different magnetic properties. The ferromagnetism of long chain NPs was from the exchange coupling between NPs, which eventually led to the transition from superparamagnetism (SPM to superferromagetism (SFM. Zero-field-cooled (ZFC and field-cooled (FC curves were obtained and long chain NP assemblies displayed ferromagnetism at the temperature ranging from 10 K to 400 K. Time-dependent remanent magnetic moment curves also indicated that the long chain structure had better thermal stability due to the strong exchange coupling.

  15. Cubic AlGaN/GaN structures for device application

    Energy Technology Data Exchange (ETDEWEB)

    Schoermann, Joerg

    2007-05-15

    The aim of this work was the growth and the characterization of cubic GaN, cubic AlGaN/GaN heterostructures and cubic AlN/GaN superlattice structures. Reduction of the surface and interface roughness was the key issue to show the potential for the use of cubic nitrides in futur devices. All structures were grown by plasma assisted molecular beam epitaxy on free standing 3C-SiC (001) substrates. In situ reflection high energy electron diffraction was first investigated to determine the Ga coverage of c-GaN during growth. Using the intensity of the electron beam as a probe, optimum growth conditions were found when a 1 monolayer coverage is formed at the surface. GaN samples grown under these conditions reveal excellent structural properties. On top of the c-GaN buffer c-AlGaN/GaN single and multiple quantum wells were deposited. The well widths ranged from 2.5 to 7.5 nm. During growth of Al{sub 0.15}Ga{sub 0.85}N/GaN quantum wells clear reflection high energy electron diffraction oscillations were observed indicating a two dimensional growth mode. We observed strong room-temperature, ultraviolet photoluminescence at about 3.3 eV with a minimum linewidth of 90 meV. The peak energy of the emission versus well width is reproduced by a square-well Poisson- Schroedinger model calculation. We found that piezoelectric effects are absent in c-III nitrides with a (001) growth direction. Intersubband transition in the wavelength range from 1.6 {mu}m to 2.1 {mu}m was systematically investigated in AlN/GaN superlattices (SL), grown on 100 nm thick c-GaN buffer layers. The SLs consisted of 20 periods of GaN wells with a thickness between 1.5 nm and 2.1 nm and AlN barriers with a thickness of 1.35 nm. The first intersubband transitions were observed in metastable cubic III nitride structures in the range between 1.6 {mu}m and 2.1 {mu}m. (orig.)

  16. Synthesis and properties of a spinel cathode material for lithium ion battery with flat potential plateau

    OpenAIRE

    AL-TABBAKH, AHMED ABDULRAHMAN AHMED; Kamarulzaman, Norlida; AL-ZUBAIDI, ASEEL

    2015-01-01

    A potential cathode material for lithium ion battery was synthesised by combustion reaction. The thermal behaviour of the as-synthesised precursor was measured using a thermogravimetric analyser and the range of calcination temperature from 500 $^{\\circ}$C to 800 $^{\\circ}$C was determined. X-ray diffraction analysis showed that all calcined powders crystallised in the cubic spinel structure of the $Fd\\bar{3}m$ space group. The particle size distributions and morphologies of the p...

  17. Study of cation distribution of spinel zinc nano-ferrite by X-ray

    Science.gov (United States)

    Najafi Birgani, Azadeh; Niyaifar, Mohammad; Hasanpour, Ahmad

    2015-01-01

    A set of zinc ferrite samples with ZnFe2O4 chemical composition were synthesized in 400, 500, and 1100 °C using conventional solid state synthesis method. The X-ray diffraction pattern of all the three samples was studied at room temperature. This diffraction pattern confirmed the existence of a single-phase cubic spinel structure with lattice parameters of 8.451, 8.448, and 8.437 Å, respectively. Oxygen position and cation distribution of the samples between the tetrahedral site, A and the octahedral site, B were examined using R-Factor method. The results showed that cation distribution of zinc ferrite samples changes from a normal spinel mode into a mixed spinel mode with the decrease of particle size. Moreover, the ratio of zinc divalent cations migrating from the tetrahedral site to the octahedral site was calculated.

  18. Conformal ALON® and spinel windows

    Science.gov (United States)

    Goldman, Lee M.; Smith, Mark; Ramisetty, Mohan; Jha, Santosh; Sastri, Suri

    2017-05-01

    The requirements for modern aircraft based reconnaissance systems are driving the need for conformal windows for future sensor systems. However, limitations on optical systems and the ability to produce windows in complex geometries currently limit the geometry of existing windows and window assemblies to faceted assemblies of flat windows. ALON consists primarily of aluminum and oxygen, similar to that of alumina, with a small amount of nitrogen added to help stabilize the cubic gamma-AlON phase. ALON's chemical similarity to alumina, translates into a robust manufacturing process. This ease of processing has allowed Surmet to produce ALON windows and domes in a wide variety of geometries and sizes. Spinel (MgAl2O4) contains equal molar amounts of MgO and Al2O3, and is a cubic material, that transmits further into the Infrared than ALON. Spinel is produced via powder processing techniques similar to those used to produce ALON. Surmet is now applying the lessons learned with ALON to produce conformal spinel windows and domes as well.

  19. Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Song, T., E-mail: songting_lzjtu@yeah.net [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Ma, Q. [School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Sun, X.W., E-mail: xsun@carnegiescience.edu [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Liu, Z.J., E-mail: liuzj_lzcu@163.com [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Department of Physics, Lanzhou City University, Lanzhou 730070 (China); Fu, Z.J. [School of Electrical and Electronic Engineering, Chongqing University of Arts and Sciences, Chongqing 402160 (China); Wei, X.P.; Wang, T.; Tian, J.H. [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China)

    2016-09-07

    The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

  20. Size dependence of cubic to trigonal structural distortion in silver micro- and nanocrystals under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Qixum [Los Alamos National Laboratory; Zhao, Yusheng [Los Alamos National Laboratory; Zin, Zhijun [Los Alamos National Laboratory; Wang, Zhongwu [CORNELL UNIV; Skrabalak, Sara E [INDIANA UNIV; Xia, Younan [WASHINGTON UNIV

    2008-01-01

    Silver micro- and nanocrystals with sizes of {approx}2--3.5 {mu}m and {approx}50--100 nm were uniaxially compressed under nonhydrostatic pressures (strong deviatoric stress) up to {approx}30 GPa at room temperature in a symmetric diamond-anvil cell and studied in situ using angle-dispersive synchrotron X-ray diffraction. A cubic to trigonal structural distortion along a 3-fold rotational axis was discovered by careful and comprehensive analysis of the apparent lattice parameter and full width at half-maximum, which are strongly dependent upon the Miller index and crystal size.

  1. Magnetic Spinel-Type CoFe2O4 Nanoparticles: Synthesis and Investigation of Structural, Morphological Properties

    Directory of Open Access Journals (Sweden)

    Mesut ÖZDİNÇER

    2017-05-01

    Full Text Available Spinel-type metal oxide nanoparticles were synthesized via co-precipitation approach. Mono ethylene glycol (MEG was used as a capping agent to stabilize the particles and prevent them from agglomeration. The structural, morphological and thermal properties of the calcined sample were characterized by X-ray diffraction (XRD, scanning electron microscopy (SEM, raman spectroscopy and thermal analysis. Energy-dispersive X-ray analysis (EDX has also proved that the element composition was composed of pure single phase and contained Co, Fe and O elements. The mean crystallite size of the prepared ferrite nanoparticles was determined to be in the range of 30-345 nm based on the SEM images. The magnetic measurements of the CoFe2O4 nanoparticles were examined with a vibrating sample magnetometer (VSM at room temperature to determine their magnetic behavior and the magnetic parameters were found.

  2. Comparative studies on structural properties and antimicrobial potential of spinel ferrite nanoparticles synthesized using various methods

    Science.gov (United States)

    Baraliya, Jagdish D.; Rakhashiya, Purvi M.; Patel, Pooja P.; Thaker, Vrinda S.; Joshi, Hiren H.

    2017-05-01

    In this study, novel multifunctional magnetic iron-based nanoparticles (CoFe2O4) coated with silica, silica-DEG (diethylene glycol), PEG (polyethylene glycol) were synthesized using Auto Combustion Method (ACM), Co-precipitation Method (COPM), Citrate Precursor Method (CPM), Flash Combustion Method (FCM). These spinel ferrite nanoparticles also contain very high antibacterial properties to fulfill the requirements of a drug delivery system so that the antibiotic concentration could be minimized. A potential delivery system could be based on a ferromagnetic fluid. The effects of various preparation methods on the physical properties of the nanoparticles were examined. The nanoparticles were also tested against four human pathogenic bacteria (Gram negative E.coli, P. aeruginosa, Gram positive S. aureus, S. pyogenus) and two fungi (C. albicans, A.niger). It was revealed that a nanoparticle has strong antibacterial activity as compared to antifungal. Further, Gram positive bacteria are more affected than Gram negative bacteria. It was also clear that different methods of coating have great influence on the antimicrobial properties. It was observed that these nanoparticles have significantly different but potentially very high antimicrobial activities against the tested organisms than found elsewhere by other nanoparticles on the same organisms.

  3. Structural and optoelectronic properties of cubic perovskite RbPbF3

    Indian Academy of Sciences (India)

    K Ephraim Babu; N Murali; D Tirupathi Swamy; V Veeraiah

    2014-04-01

    The structural and optoelectronic properties of cubic perovskite RbPbF 3 are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. The calculated lattice constant is in good agreement with the experimental result. The calculated band structure shows a direct band gap of 3.07 eV. The contribution of different bands is analysed from the total and partial density of state curves. We identified hybridization of Pb , Pb states with F states in the valence bonding region. Calculations of the optical spectra, viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Based on the direct bandgap, as well as other optical properties of the compound, it is predicted that this material is useful for vacuum-ultraviolet-transparent (VUV-transparent) applications.

  4. Systematic study of grain boundary atomistic structures and related properties in cubic zirconia bicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, N.; Ikuhara, Y. [Inst. of Engineering Innovation, Univ. of Tokyo, Tokyo (Japan); Oba, F. [Dept. of Materials Science and Engineering, Graduate School of Engineering, Kyoto Univ., Kyoto (Japan); Yamamoto, T. [Dept. of Advanced Materials Science, Graduate School of Frontier Science, Univ. of Tokyo, Kashiwa, Chiba (Japan)

    2005-02-01

    Systematic grain boundary study of cubic zirconia has been conducted by using bicrystals. It is clearly demonstrated that grain boundary atomistic structures dramatically change according to the misorientations and plane orientations of the boundaries, resulting in a dramatic change of excess energies and solute segregation behaviors. Combining with theoretical calculations, it is found that grain boundaries possess unique coordination-deficient cation sites at the cores, and their densities have a clear correlation with these properties in high-angle grain boundaries. This result indicates that grain boundary properties in ceramics are possibly determined by the accumulation of coordination-deficient sites. Thus, systematic grain boundary study using bicrystal offers fundamental understandings of the relationship between atomistic structures and properties in ceramic grain boundaries. (orig.)

  5. Microwave combustion synthesis, structural, optical and magnetic properties of Zn{sub 1−x}Co{sub x}Al{sub 2}O{sub 4} (0 ⩽ x ⩽ 0.5) spinel nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Anand, G. Theophil [Materials Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600 127, Tamil Nadu (India); Department of Physics and Abraham Panampara Research Center (APRC), Sacred Heart College (Autonomous), Tirupattur 635 601, Tamil Nadu (India); Kennedy, L. John, E-mail: jklsac14@yahoo.co.in [Materials Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600 127, Tamil Nadu (India); Vijaya, J. Judith [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry, Loyola College (Autonomous), Chennai 600 034, Tamil Nadu (India)

    2013-12-25

    Highlights: •Co doped ZnAl{sub 2}O{sub 4} nanostructures were synthesized by microwave combustion method. •The XRD patterns confirm the formation of single phase ZnAl{sub 2}O{sub 4} without impurities. •The direct band gap decreased with increasing Co{sup 2+} content from 5.01 to 2.89 eV. •Magnetic measurements revealed Co doped ZnAl{sub 2}O{sub 4} has superparamagnetic behavior. -- Abstract: Cobalt doped zinc aluminate spinel type nanostructures were synthesized by microwave combustion method. The structural, vibrational, optical, morphological and magnetic properties were studied by using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), diffuse reflectance spectroscopy (DRS), photoluminescence (PL), high resolution scanning electron microscopy (HR-SEM), energy dispersive X-ray diffraction (EDX) and vibrating sample magnetometry (VSM) respectively. The XRD patterns confirmed the formation of single phase ZnAl{sub 2}O{sub 4} cubic spinel without impurities. The lattice parameter increased from 8.081 to 8.116 Å with increasing Co{sup 2+} content. The average crystallite size of the nanoparticles estimated using Debey–Scherrer’s method was found to be in the range of 11.80–20.21 nm. The presence of tensile strain in the zinc aluminates was determined from Williamson–Hall (W–H) analysis. FT-IR spectra showed the vibrational stretching frequencies corresponding to the zinc aluminate spinel structure. The direct band gap estimated using Kubelka–Munk method decreased with increasing Co{sup 2+} content (5.01–2.89 eV), due to the formation of sub bands in between the energy gap. Optical absorption spectra confirmed the cobalt substitution by the occurrence of a triplet of bands at 542, 584, and 624 nm, which is the characteristic of Co{sup 2+} ions in the tetrahedral sites. For ZnAl{sub 2}O{sub 4} and Co substituted ZnAl{sub 2}O{sub 4}, PL spectra showed the emission bands in UV as well as in the visible regions, due to the

  6. Simple and Efficient Rout for Synthesis of Spinel Nanopigments

    Directory of Open Access Journals (Sweden)

    Leila Torkian

    2013-01-01

    Full Text Available Nano-sized CoxMg1−xAl2O4 (x = 0, 0.1, 0.2, 0.4, 0.6, 0.8, and 1 inorganic pigments were synthesized via combustion method using β-alanine, as a single and novel fuel, at 800°C in open furnace. The obtained powders were characterized by means of X-ray diffraction (XRD, energy dispersive X-ray (EDX elemental analysis, diffuse reflectance spectrum (DRS, CIE L*a*b* color measurements, and scanning electron microscope (SEM. XRD patterns show that all calcined powders have single phase cubic spinel structure. EDX analysis revealed the composition of desired spinels. The diffuse reflectance spectra of the CoxMg1−xAl2O4 (x > 0 pigments confirmed the presence of tetrahedrally coordinated Co2+ ions in the spinel lattice. The colorimetric data pointed out the formation of blue pigments (for x > 0, corresponding to highly negative values of b*, and the bluest color was produced for x = 0.8 and 1. SEM images showed nanoparticles with less than 30 nm crystallite size and flakes-like appearance of all synthesized powders.

  7. Controlled cobalt doping in the spinel structure of magnetosome magnetite: New evidences from element- and site-specific XMCD analyses

    Science.gov (United States)

    Pan, Y.; LI, J.; Menguy, N.; Arrio, M. A.; Sainctavit, P.; Juhin, A.; Wang, Y.; Chen, H.; Bunau, O.; Otero, E.; Ohresser, P.

    2016-12-01

    Controlled cobalt doping in the spinel structure of magnetosome magnetite: New evidences from element- and site-specific XMCD analyses Jinhua Li1,2*, Nicolas Menguy2,3, Marie-Anne Arrio3, Philippe Sainctavit3,4, Amélie Juhin3, Yinzhao Wang1,2, Haitao Chen5, Oana Bunau3, Edwige Otero4, Philippe Ohresser4, Yongxin Pan1,21Key Laboratory of Earth and Planetary Physics, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029, China. 2France-China Biomineralization and Nano-structures Laboratory, Chinese Academy of Sciences, Beijing 100029, China. 3IMPMC, CNRS UMR 7590, Sorbonne Universités, MNHN, UPMC, IRD UMR 206, 75005 Paris, France. 4Synchrotron SOLEIL, L'Orme des Merisiers Saint-Aubin, 91192 Gif-sur-Yvette Cedex, France. 5Institute of Deep-Sea Science and Engineering, Chinese Academy of Sciences, Sanya 572000, China *To whom correspondence may be addressed. Email: lijinhua@mail.iggcas.ac.cnThe biomineralization of magnetite nanocrystals (called magnetosomes) by magnetotactic bacteria (MTB) has attracted intense interest in biology, geology and materials science. Great efforts have been recently made in producing transition metal-doped magnetosomes with modified magnetic properties for a range of applications. However, the coordination chemistry and magnetism of such metal-doped magnetosomes still remains largely unknown. Here, we present new evidences from X-ray magnetic circular dichroism (XMCD) for element- and site-specific magnetic analyses that cobalt is incorporated in the spinel structure of the magnetosomes within Magnetospirillum magneticum AMB-1 through the replacement of Fe2+ ions by Co2+ ions in octahedral (Oh) sites of magnetite. Compared with non-doped one, cobalt-doped magnetosome sample has lower Verwey transition temperature and larger magnetic coercivity, related to the amount of doped cobalt. This study this study indicates a biologically controlled process on cobalt doping and magnetic alteration by MTB system

  8. Convergent beam electron diffraction study on ge-based oxide spinels

    Energy Technology Data Exchange (ETDEWEB)

    Ikeda, S I; Umeyama, N [Nanoelectronics Research Institute, AIST, Tsukuba (Japan); Matsuhata, H [Energy Semiconductor Electronics Research Laboratory, AIST, Tsukuba (Japan); Tominaga, A; Sato, H [Department of Physics, Chuo University, Tokyo (Japan); Hara, S [Art, Science and Technology Center for Cooperative Research, Kyushu University, Fukuoka (Japan); Watanabe, T [Department of Physics, Nihon University, Tokyo (Japan); Tomiyasu, K [IMR, Tohoku University, Sendai (Japan); Crawford, M K, E-mail: ikeda-shin@aist.go.j [DuPont Co., Wilmington, Delaware (United States)

    2009-03-01

    Transition metal oxides with spinel crystal structure exhibit intriguing and non trivial magnetic phenomena owing to magnetic frustration between spins having antiferromagnetic coupling interaction on triangle or kagome lattice. GeCo{sub 2}O{sub 4}(GCO) and GeNi{sub 2}O{sub 4}(GNO), which belong to above category, are very rare normal spinels containing Ge ion. Both reveal antiferromagnetic-like phase transitions at 20 K and 12 K, respectively. According to previous neutron and x-ray diffraction measurements, GNO keeps its cubic structural symmetry down to 2 K which is not natural because such a magnetic transition tends to associate with symmetry breaking structural transitions. In order to know whether the structural transition or symmetry change occur or not at the magnetic transition in detail, convergent beam electron diffraction measurements is employed for the compounds.

  9. Density functional theory study on the magnetic properties of Co3O4 with normal spinel structure

    Science.gov (United States)

    Lima, A. F.

    2016-04-01

    The magnetic properties of Co3O4 with a normal spinel structure were investigated via the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The exchange and correlation effects between electrons were treated with a standard generalized gradient approximation (GGA) from Perdew-Burke-Ernzerhof (PBE), as a function of the on-site Coulomb U term, the GGA-PBE+U method, and a B3PW91 hybrid functional with different Hartree-Fock exchange admixtures. Were calculated all of these exchange-correlation (XC) functionals both with and without spin-orbit coupling (SOC). The objective for these calculations was to predict the ground-state magnetic structure of Co3O4 crystal using different XC functionals and to investigate the influence that SOC had on these results. All of our calculations confirmed that the collinear antiferromagnetic (AFM) order was energetically more favorable than the ferromagnetic (FM) one, which agrees with experimental findings. This conclusion was not influenced by the XC functional type employed or whether the spin-orbit effect was used. Thus, the present work does not confirm the recent DFT plane wave pseudopotential results that when including spin-orbit effects, the calculations determined that the collinear FM state had lower energy than the AFM one.

  10. Surface Electrical Conductivity of Single Crystal Spinel in Cesium Vapour.

    Science.gov (United States)

    2007-11-02

    magnesium aluminate spinel at temperatures ranging from 573K to 923K, in the presence of cesium vapour at pressures up to 1Torr. The interest in spinel has...in the core of a nuclear reactor. In contrast to magnesium oxide and alumina, electron irradiation of spinel produces no dislocation structures

  11. Crystal and magnetic structure and cation distribution of Mn{sub 2-x}V{sub 1+x}O{sub 4} spinels (x = 0, 1/3 and 1)

    Energy Technology Data Exchange (ETDEWEB)

    Pannunzio-Miner, E.V. [INFIQC-CONICET, Departamento de Fisicoquimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000 Cordoba (Argentina); De Paoli, J.M. [INFIQC-CONICET, Departamento de Fisicoquimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000 Cordoba (Argentina); Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 Bariloche (Argentina); Sanchez, R.D. [Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 Bariloche (Argentina); Carbonio, R.E., E-mail: carbonio@mail.fcq.unc.edu.ar [INFIQC-CONICET, Departamento de Fisicoquimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000 Cordoba (Argentina)

    2009-07-01

    We synthesized the spinel-type compounds belonging to the Mn{sub 2-x}V{sub 1+x}O{sub 4} series with x = 0, 1/3 and 1 as polycrystalline powders. Crystal and magnetic structures were refined using synchrotron X-ray and neutron powder diffraction. At 300 K all members crystallize in the cubic system, space group Fd3-bar m, and show a structural transition at low temperature, changing to a tetragonal symmetry (space group I4{sub 1}/amd). Cations distributions between octahedral and tetrahedral sites were refined from neutrons diffraction (ND) data and explained based on crystal field stabilization energies (CFSE) and ionic radii. The magnetic unit cell is the same as the crystallographic one, having identical symmetry relations. The magnetic structure was refined as an arrangement of collinear spins, antiferromagnetically ordered, parallel to the c-axis of the unit cell. The refined site magnetic moments are smaller than those obtained from hysteresis cycles of the M vs. H measurements, indicating that some non-collinear disordered component coexists with the ordered component along the c-axis.

  12. Structure imaging and vanadium substitution in cubic TiCr2 Laves phase

    Science.gov (United States)

    Ghosh, Chanchal; Sharma, Vinit; Basu, Joysurya; Ramachandran, Divakar; Mohandas, E.

    2015-08-01

    Properties of Laves phase compounds can be tailored by alloying and microstructural engineering. V-substituted cubic TiCr2 Laves phase has been studied to understand the location of V atoms in the lattice, by structural imaging and first-principle computations. Even though Ti, V and Cr appear next to each other in the periodic table, V preferentially replaces the Ti lattice producing anti-site defects. The defect formation energy for V substitution in Ti and in Cr lattice is 0.29 and 0.40 eV, respectively. V replacement in the Ti lattice generates atomic scale strain. Atomic numbers of V, Ti and Cr being very close, this phase is not quite suitable for incoherent imaging for understanding the structure and the chemistry. Instead, difference in channelling behaviour of electron waves along the Ti columns and along the Cr columns could be exploited to preferentially image the individual atom columns. Nature of the exit phase wave, phase and amplitude has been used to understand the contrast qualitatively. The intensity distribution of any particular atom column that is disturbed by the presence of foreign atom has been used to detect the position of V atoms. This method could be extended to study other Laves phases and complex intermetallic structures to understand their structure, defects and interfaces.

  13. Jubilite: A 4-,8-connected Cubic Structural Pattern in Space Group Pm3

    Directory of Open Access Journals (Sweden)

    Eduardo A. Castro

    2005-05-01

    Full Text Available Abstract: In the course of investigating structural modifications of the 3-,4-connected net known as the Pt3O4 structure-type (waserite, a novel 4-,8-connected structure-type was discovered. This lattice is generated by replacing the 3-connected trigonal planar vertices of the Pt3O4 structure-type with 4-connected tetrahedral vertices, to achieve a structure which possesses a generic empirical formula of JK6L8. In such a topological modification, the four 3-fold axes of the parent cubic, Pm3n, Pt3O4 structure-type are retained. Thus the 4-connected tetrahedral vertices are oriented so as to preserve cubic symmetry in the resulting Pm3, JK6L8 (jubilite lattice. The unit cell contains a single 8-connected cubecentered vertex, six 4-connected distorted square planar vertices and eight 4-connected distorted tetrahedral vertices. It is a Wellsean structure with a Wells point symbol given by (4166484(42826(43838 and a Schläfli symbol of (53/4, 4.2667. This latter index reveals a decrease in the lattice’s polygonality and concomitant increase in the connectivity through the transformation from waserite to jubilite. The topology of the parent waserite lattice (Pt3O4 corresponds to that of the Catalan structures with the Wells point symbol (843(834, which has the Schläfli symbol (8, 3.4285. Finally, it can be seen that a sequence of structure-types starting with waserite (Pt3O4 and moving to jubilite (JK6L8 and finally to fluorite (CaF2 represents a continuous crystallographic structural transformation in which the symmetry and topology undergo concomitant changes from one structure-type (waserite to the other structure-types. The topology of the fluorite lattice, represented by the Wells point symbol (424(462, and the Schläfli symbol (4, 51/3, indicates a discontinuous topological transformation from the intermediate jubilite lattice; like the discontinuous topological transformation from Pt3O4 to JK6L8; in which the

  14. The Relationship Between Atomic Structure and Strain Distribution of Misfit Dislocation Cores at Cubic Heteroepitaxial Interfaces.

    Science.gov (United States)

    Wen, Cai

    2017-03-09

    The atomic reconstruction of a misfit dislocation (MD) core causes change in the strain distribution around the core. Several MD cores at the AlSb/GaAs (001) cubic zincblende interface, including a symmetrical glide set Lomer dislocation (LD), a left-displaced glide set LD, a glide set LD with an atomic step, a symmetrical shuffle set LD, and a 60° dislocation pair, were studied using simulated projected potential and aberration-corrected transmission electron microscope images. Image deconvolution was also used to restore structure images from nonoptimum-defocus images. The corresponding biaxial strain maps, ε xx (in-plane) and ε yy (out-of-plane), were obtained by geometric phase analysis using the GaAs substrate as the reference lattice. The results show that atomic structure characteristics of MD cores can be revealed by the strain maps. The strain maps should be measured from optimum-defocus images or restored structure images. Furthermore, the ε xx strain map has been found more accurate than the ε yy strain map for MD cores, and the specimen thickness should be below the critical thickness due to the influence of dynamical scattering.

  15. Thickness dependencies of structural and magnetic properties of cubic and tetragonal Heusler alloy bilayer films

    Science.gov (United States)

    Ranjbar, R.; Suzuki, K. Z.; Sugihara, A.; Ando, Y.; Miyazaki, T.; Mizukami, S.

    2017-07-01

    The thickness dependencies of the structural and magnetic properties for bilayers of cubic Co-based Heusler alloys (CCHAs: Co2FeAl (CFA), Co2FeSi (CFS), Co2MnAl (CMA), and Co2MnSi (CMS)) and D022-MnGa were investigated. Epitaxy of the B2 structure of CCHAs on a MnGa film was achieved; the smallest thickness with the B2 structure was found for 3-nm-thick CMS and CFS. The interfacial exchange coupling (Jex) was antiferromagnetic (AFM) for all of the CCHAs/MnGa bilayers except for unannealed CFA/MnGa samples. A critical thickness (tcrit) at which perpendicular magnetization appears of approximately 4-10 nm for the CMA/MnGa and CMS/MnGa bilayers was observed, whereas this thickness was 1-3 nm for the CFA/MnGa and CFS/MnGa films. The critical thickness for different CCHAs materials is discussed in terms of saturation magnetization (Ms) and the Jex .

  16. The structure, thermal properties and phase transformations of the cubic polymorph of magnesium tetrahydroborate.

    Science.gov (United States)

    David, W I F; Callear, S K; Jones, M O; Aeberhard, P C; Culligan, S D; Pohl, A H; Johnson, S R; Ryan, K R; Parker, J E; Edwards, P P; Nuttall, C J; Amieiro-Fonseca, A

    2012-09-07

    The structure of the cubic polymorph of magnesium tetrahydroborate (γ-Mg(BH(4))(2)) has been determined in space group Ia3d from a structural database of the isoelectronic compound SiO(2); this has been corroborated by DFT calculations. The structure is found to concur with that recently determined by Filinchuk et al. (Y. Filinchuk, B. Richter, T. R. Jensen, V. Dmitriev, D. Chernyshov and H. Hagemann, Angew. Chem. Int. Ed., 2011, DOI: 10.1002/anie.201100675). The phase transformations and subsequent decomposition of γ-Mg(BH(4))(2) on heating have been ascertained from variable-temperature synchrotron X-ray diffraction data combined with thermogravimetric and mass spectrometry measurements. At ~160 °C, conversion to a disordered variant of the β-Mg(BH(4))(2) phase (denoted as β') is observed along with a further unidentified polymorph. There is evidence of amorphous phases during decomposition but there is no direct crystallographic indication of the existence of Mg(B(12)H(12)) or other intermediate Mg-B-H compounds. MgH(2) and finally Mg are observed in the X-ray diffraction data after decomposition.

  17. Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems

    Energy Technology Data Exchange (ETDEWEB)

    Peterman, D.J.

    1980-01-01

    Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH/sub 2/ and YH/sub 2/ were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH/sub 2/ cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 < x < 2.9 are presented which, as expected, indicate a more premature occupation of the octahedral sites in the larger LaH/sub 2/ lattice. These experimental results also suggest that, in contrast to recent calculations, LaH/sub 3/ is a small-band-gap semiconductor.

  18. Study of cation distribution of spinel zinc nano-ferrite by X-ray

    Energy Technology Data Exchange (ETDEWEB)

    Najafi Birgani, Azadeh, E-mail: a.najafibirgani@gmail.com; Niyaifar, Mohammad; Hasanpour, Ahmad

    2015-01-15

    A set of zinc ferrite samples with ZnFe{sub 2}O{sub 4} chemical composition were synthesized in 400, 500, and 1100 °C using conventional solid state synthesis method. The X-ray diffraction pattern of all the three samples was studied at room temperature. This diffraction pattern confirmed the existence of a single-phase cubic spinel structure with lattice parameters of 8.451, 8.448, and 8.437 Å, respectively. Oxygen position and cation distribution of the samples between the tetrahedral site, A and the octahedral site, B were examined using R-Factor method. The results showed that cation distribution of zinc ferrite samples changes from a normal spinel mode into a mixed spinel mode with the decrease of particle size. Moreover, the ratio of zinc divalent cations migrating from the tetrahedral site to the octahedral site was calculated. - Highlights: • The average crystallite size of a set of zinc ferrite samples compared. • The cation distribution of the samples were studied. • A fraction of zinc ions migrated to the octahedral site. • This migration due to reduced power of ligands. • Their spinel structure of samples change by this migration.

  19. Studies on densification, mechanical, micro-structural and structure–properties relationship of magnesium aluminate spinel refractory aggregates prepared from Indian magnesite

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Chandrima; Ghosh, Arup; Haldar, Manas Kamal, E-mail: manashaldar@cgcri.res.in

    2015-01-15

    The present work intends to study the development of magnesium aluminate spinel aggregates from Indian magnesite in a single firing stage. The raw magnesite has been evaluated in terms of chemical analysis, differential thermal analysis, thermogravimetric analysis, infrared spectroscopy, and X-ray diffraction. The experimental batch containing Indian magnesite and calcined alumina has been sintered in the temperature range of 1550 °C–1700 °C. The sintered material has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, true density, relative density and thermo-mechanical/mechanical properties like hot modulus of rupture, thermal shock resistance, cold modulus of rupture and structural properties by X-ray diffraction in terms of phase identification and evaluation of crystal structure parameters of corresponding phases by Rietveld analysis. The microstructures developed at different temperatures have been analyzed by field emission scanning electron microscope study and compositional analysis of the developed phase has been carried out by energy dispersive X-ray study. - Highlights: • The studies have been done to characterize the developed magnesium aluminate spinel. • The studies reveal correlation between refractory behavior of spinel and developed microstructures. • The studies show the values of lattice parameters of developed phases.

  20. Towards a lattice-matching solid-state battery: synthesis of a new class of lithium-ion conductors with the spinel structure.

    Science.gov (United States)

    Rosciano, Fabio; Pescarmona, Paolo P; Houthoofd, Kristof; Persoons, Andre; Bottke, Patrick; Wilkening, Martin

    2013-04-28

    Lithium ion batteries have conquered most of the portable electronics market and are now on the verge of deployment in large scale applications. To be competitive in the automotive and stationary sectors, however, they must be improved in the fields of safety and energy density (W h L(-1)). Solid-state batteries with a ceramic electrolyte offer the necessary advantages to significantly improve the current state-of-the-art technology. The major limit towards realizing a practical solid-state lithium-ion battery lies in the lack of viable ceramic ionic conductors. Only a few candidate materials are available, each carrying a difficult balance between advantages and drawbacks. Here we introduce a new class of possible solid-state lithium-ion conductors with the spinel structure. Such compounds could be coupled with spinel-type electrode materials to obtain a "lattice matching" solid device where low interfacial resistance could be achieved. Powders were prepared by wet chemistry, their structure was studied by means of diffraction techniques and magic angle spinning NMR, and Li(+) self-diffusion was estimated by static NMR line shape measurements. Profound differences in the Li(+) diffusion properties were observed depending on the composition, lithium content and cationic distribution. Local Li(+) hopping in the spinel materials is accompanied by a low activation energy of circa 0.35 eV being comparable with that of, e.g., LLZO-type garnets, which represent the current benchmark in this field. We propose these novel materials as a building block for a lattice-matching all-spinel solid-state battery with low interfacial resistance.

  1. First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO{sub 3}-Perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Sahli, B. [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Bouafia, H., E-mail: hamza.tssm@gmail.com [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Abidri, B.; Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Hiadsi, S.; Akriche, A. [Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran (Algeria); Benkhettou, N.; Rached, D. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria)

    2015-06-25

    Highlights: • The ground state properties of SrUO{sub 3}-Perovskite were investigated. • Elastic constants and their related parameters were calculated. • Electronic properties are treated using GGA-PBEsol + U approach. - Abstract: In this paper, we investigate bulk properties of the cubic SrUO{sub 3}-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations. Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO{sub 3}-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO{sub 3}-Perovskite. The electronic band structure calculations revealed that SrUO{sub 3} exhibits metallic behavior. On the other hand the charge density plots for [1 1 0] direction indicates a strong ionic character along the Sr–O bond while the U–O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO{sub 3}-Perovskite.

  2. Electronic structure of half-metallic ferromagnets and spinel ferromagnetic insulators

    Energy Technology Data Exchange (ETDEWEB)

    Szotek, Z [Daresbury Laboratory, Daresbury, Warrington WA4 4AD, Cheshire (United Kingdom); Temmerman, W M [Daresbury Laboratory, Daresbury, Warrington WA4 4AD, Cheshire (United Kingdom); Svane, A [Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Petit, L [Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Strange, P [School of Chemistry and Physics, Keele University, Staffordshire ST5 5BG (United Kingdom); Stocks, G M [Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830 (United States); Koedderitzsch, D [Fachbereich Physik, Martin-Luther-Universitaet Halle-Wittenberg, Friedemann-Bach-Platz 6, D-06099 Halle (Germany); Hergert, W [Fachbereich Physik, Martin-Luther-Universitaet Halle-Wittenberg, Friedemann-Bach-Platz 6, D-06099 Halle (Germany); Winter, H [INFP, Forschungszentrum Karlsruhe GmbH, Postfach 3640, D-76021 Karlsruhe (Germany)

    2004-12-08

    We discuss an application of the self-interaction-corrected local spin density (SIC-LSD) approximation to study electronic structure of some half-metallic ferromagnets and ferromagnetic insulators of current interest in spintronics. Both d- and f-electron materials are considered, and we concentrate on the nominal valence and ground state properties of these systems.

  3. Atomic Structure of a Spinel-like Transition Al2O3 (100) Surface

    DEFF Research Database (Denmark)

    Jensen, Thomas Nørregaard; Meinander, Kristoffer; Helveg, Stig

    2014-01-01

    We study a crystalline epitaxial alumina thin film with the characteristics of a spinel-type transition Al2O3(100) surface by using atom-resolved noncontact atomic force microscopy and density functional theory. It is shown that the films are terminated by an Al-O layer rich in Al vacancies...

  4. Spinel cobalt ferrite by complexometric synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Thang, Pham D. [Inorganic Materials Science, Faculty of Science and Technology, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)]. E-mail: t.d.pham@tnw.utwente.nl; Rijnders, Guus [Inorganic Materials Science, Faculty of Science and Technology, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Blank, Dave H.A. [Inorganic Materials Science, Faculty of Science and Technology, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2005-09-15

    Magnetic fine particles of cobalt ferrite (CoFe{sub 2}O{sub 4}) have been synthesized using complexometric method in which ethylene diamine tetra acetic acid C{sub 10}H{sub 16}N{sub 2}O{sub 8} (EDTA) acts as a complexing agent. The crystallographic structure, microstructure and magnetic properties of the synthesized powder were characterized by using X-ray diffraction (XRD), particle size analysis and vibrating sample magnetometry (VSM). The material crystallized in cubic spinel structure with lattice parameter of about 8.38 A. Depending on the calcining temperature, the particle size of the powders varies in the range of hundreds of nanometers to tens of micrometers. A desired relative density above 95% of the theoretical value is obtained for the bulk sample after sintering. The calcined powders and sintered sample exhibit saturation magnetizations around 80 Am{sup 2}/kg which is expected for inverse CoFe{sub 2}O{sub 4}. With increasing calcining temperature the coercivity of these samples decreases. This simple synthesis route leads to a reproducible and stoichiometric material.

  5. Structural studies of spinel manganite ceramics with positron annihilation lifetime spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Klym, H; Shpotyuk, O; Hadzaman, I [Institute of Materials of SRC ' Carat' , 202 Stryjska str., Lviv, 79031 (Ukraine); Ingram, A [Opole University of Technology, 75 Ozimska str., Opole, 45370 (Poland); Filipecki, J, E-mail: shpotyuk@novas.lviv.ua, E-mail: klymha@yahoo.com [Institute of Physics of Jan Dlugosz University, 13/15 Armii Krajowei, 42201, Czestochowa (Poland)

    2011-04-01

    The new transition-metal manganite Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} ceramics for temperature sensors with improved functional reliability are first proposed. It is established that the amount of additional NiO phase in these ceramics extracted during sintering play a decisive role. This effect is well revealed only in ceramics having a character fine-grain microstructure, while the monolithization of ceramics caused by great amount of transferred thermal energy reveals an opposite influence. The process of monolitization from the position of evolution of grain-pore structure was studied in these ceramics using positron annihilation lifetime spectroscopy.

  6. Performance of biotrickling filters packed with structured or cubic polyurethane sponges for VOC removal

    Institute of Scientific and Technical Information of China (English)

    Chunping Yang; Guanlong YU; Guangming Zeng; Haining Yang; Fayuan Chen; Congying Jin

    2011-01-01

    Two identical bench-scale biotrickling filters (BTFs),BTF 1 and BTF 2,were evaluated for toluene removal at various gas empty bed contact times (EBCTs) and organic loadings.BTF 1 and BTF 2 were packed with structured and cubic synthetic polyurethane sponges,respectively.At a constant toluene loading of 16 g/(m3.hr),toluene removal efficiencies decreased from 98.8% to 64.3% for BTF 1 and from 98.4% to 74.1% for BTF 2 as gas EBCT decreased from 30 to 5 see.When the toluene loading increased from 35 to 140 g/(m3·hr) at a gas EBCT of 30 see,the removal efficiencies decreased from 99.1% to 77.4% for BTF 1 and from 99.0% to 81.5% for BTF 2.The pressure drop for both BTFs increased with increased air flow rate,and did not significantly vary while the toluene loading was increased under similar operation conditions.BTF 1 and BTF 2 could start up successfully within 19 and 27 days,respectively,when packed with fresh sponge media,and the performances could be restored in 3-7 days after biomass was removed and wasted from the media.BTF 2 displayed higher removal efficiency even under shorter EBCT or higher loading rate than BTF1 when other operation conditions were similar,while it showed lower pressure drop than BTF 1 during the whole period of operation.These results demonstrated that both BTFs could treat waste gas containing toluene effectively.

  7. Studies on structural and electrical properties of Li{sub 0.5−0.5x}Co{sub x}Fe{sub 2.5−0.5x}O{sub 4} (0≤x≤0.6) spinel ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Sawant, V.S.; Bagade, A.A.; Rajpure, K.Y., E-mail: rajpure@yahoo.com

    2015-10-01

    In the present work, nanocrystalline Li{sub 0.5−0.5x}Co{sub x}Fe{sub 2.5−0.5x}O{sub 4} (for x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) ferrite systems were synthesized by solution combustion method. The Rietveld analysis of X-ray result confirms the formation of a single phase spinel cubic crystal structure of the ferrite sample. The lattice constant of the material increases from 8.33 Å to 8.36 Å with increasing cobalt content in lithium ferrite. The cation distribution study reveals that the Co–Li ferrite is in the mixed spinel structure of the composition. The DC electrical resistivity result confirms the semiconducting nature and the Curie temperature decreases with increase in Co{sup 2+} content. The dielectric constant, loss tangent and dielectric loss decrease with frequency and remain constant at higher frequencies are observed, showing the usual dielectric dispersion due to space charge polarization. The impedance spectroscopy analysis of samples reveals the grain interior contribution in the conduction process. The AC conductivity as a function of frequency verifies that the small polarons are responsible for conduction process.

  8. Fluence dependence of the ultrafast transition from the A7 to the simple cubic structure in arsenic

    Energy Technology Data Exchange (ETDEWEB)

    Huntemann, Nils; Zijlstra, Eeuwe S.; Garcia, Martin E. [Universitaet Kassel, Theoretische Physik, Kassel (Germany)

    2009-07-15

    We extend a previous theoretical study, in which we have predicted that a solid-solid phase transition can be induced by a laser in arsenic under pressure, to higher fluences. In particular, we compute the fluence that is needed to induce an ultrafast structural transition from the A7 to the simple cubic phase as a function of the applied pressure. We further discuss the possibility of ultrafast, laser-induced melting. (orig.)

  9. Ultrasound velocity measurements in orbital-degenerate frustrated spinel MgV2O4

    Science.gov (United States)

    Ishikawa, T.; Watanabe, T.; Hara, S.; Islam, A. T. M. N.; Wheeler, E. M.; Lake, B.

    2015-03-01

    Ultrasound velocity measurements of the orbital-degenerate frustrated spinel MgV2O4 are performed in the disorder-free high-purity single crystal which exhibits successive structural and antiferromagnetic phase transitions, and in the disorder-introduced single crystal which exhibits spin-glass-like behavior. The measurements reveal coexisting two types of anomalous temperature dependence of the elastic moduli in the cubic paramagnetic phase: Curie-type softening with decreasing temperature, and softening with a characteristic minimum with decreasing temperature. These elastic anomalies should respectively originate from the coexisting orbital fluctuations and spin-cluster excitations.

  10. Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface.

    Science.gov (United States)

    Bao, Luyao; Hu, Haibao; Wen, Jun; Sepri, Paavo; Luo, Kai

    2016-07-19

    A liquid in the vicinity of a solid-liquid interface (SLI) may exhibit complex structures. In this study, we used molecular dynamics simulations demonstrating for the first time that the liquid adjacent to the SLI can have a two-level structure in some cases: a major structure and a minor structure. Through a time-averaging process of molecular motions, we identified the type of the liquid structure by calculating positions of the maximum liquid density in three spatial dimensions, and these positions were found to distribute in many dispersed zones (called high-density zones (HDZs)). The major structure appears throughout the SLI, while the minor structure only occurs significantly within the third layer. Instead of the previously reported body-centered cubic (BCC) or face-centered-cubic (FCC) types, the major structure was found to show a body-centered tetragonal (BCT) type. The adjacent HDZs are connected by specific junctions, demonstrating that atoms diffuse along some particular high probability paths from one HDZ to another. By considering the three-dimensional liquid density distribution from the continuum point of view, more complete details of the structure and diffusive behavior of liquids in the SLI are also possible to be revealed.

  11. Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface

    Science.gov (United States)

    Bao, Luyao; Hu, Haibao; Wen, Jun; Sepri, Paavo; Luo, Kai

    2016-07-01

    A liquid in the vicinity of a solid-liquid interface (SLI) may exhibit complex structures. In this study, we used molecular dynamics simulations demonstrating for the first time that the liquid adjacent to the SLI can have a two-level structure in some cases: a major structure and a minor structure. Through a time-averaging process of molecular motions, we identified the type of the liquid structure by calculating positions of the maximum liquid density in three spatial dimensions, and these positions were found to distribute in many dispersed zones (called high-density zones (HDZs)). The major structure appears throughout the SLI, while the minor structure only occurs significantly within the third layer. Instead of the previously reported body-centered cubic (BCC) or face-centered-cubic (FCC) types, the major structure was found to show a body-centered tetragonal (BCT) type. The adjacent HDZs are connected by specific junctions, demonstrating that atoms diffuse along some particular high probability paths from one HDZ to another. By considering the three-dimensional liquid density distribution from the continuum point of view, more complete details of the structure and diffusive behavior of liquids in the SLI are also possible to be revealed.

  12. Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y₂O₃.

    Science.gov (United States)

    Jonane, Inga; Lazdins, Karlis; Timoshenko, Janis; Kuzmin, Alexei; Purans, Juris; Vladimirov, Pavel; Gräning, Tim; Hoffmann, Jan

    2016-03-01

    The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.

  13. Structure and electrical properties of Cu-doped Mn-Co-O spinel prepared via soft chemistry and its application in intermediate-temperature solid oxide fuel cell interconnects

    Science.gov (United States)

    Brylewski, T.; Kruk, A.; Bobruk, M.; Adamczyk, A.; Partyka, J.; Rutkowski, P.

    2016-11-01

    The study describes CuxMn1.25-0.5xCo1.75-0.5xO4 (x = 0, 0.1, 0.3 and 0.5) spinels synthesized using EDTA gel processes in order to optimize the performance of high-quality spinel protective-conducting films deposited on steel interconnects. The powders obtained after 12 h of calcination in air at 1073 K are solely cubic spinels. Sintering these spinels for 12 h in air at 1423 K also leads to the formation of small amounts of CoO, Mn2O3 or CuO; the type of phase depends on the quantity of copper introduced into the manganese-cobalt lattice. The highest electrical conductivity at 1073 K is observed for Cu0.3Mn1.1Co1.6O4 (162 S·cm-1), which is closely correlated with the lowest activation energy of conduction over the entire temperature range (373≤T≤1073 K); the lowest conductivity is measured for Mn1.25Co1.75O4 (84 Sṡcm-1). The study confirms the suitability of the Cu0.3Mn1.1Co1.6O4 spinel as a potential material for the preparation of protective-conducting coatings on the surface of the DIN 50049 ferritic steel applied in IT-SOFC interconnects. The area-specific resistance of coated steel is 0.08 Ω·cm2, which is lower than that of bare steel after 300 h of oxidation at 1073 K. Cr vaporization tests show that the Cu0.3Mn1.1Co1.6O4 coating is efficient at blocking the outward diffusion of chromium.

  14. LiMn{sub 2-x}Cu{sub x}O{sub 4} spinels (0.1 {le} x {le} 0.5) - a new class of 5 V cathode materials for Li batteries : I. electrochemical, structural and spectroscopic studies.

    Energy Technology Data Exchange (ETDEWEB)

    Ein-Eli, Y.

    1998-10-05

    A series of electroactive spinel compounds, LiMn{sub 2{minus}x}Cu{sub x}O{sub 4} (0.1 {le} x {le} 0.5) has been studied by crystallographic, spectroscopic and electrochemical methods and by electron-microscopy. These LiMn{sub 2{minus}x}Cu{sub x}O{sub 4} spinels are nearly identical in structure to cubic LiMn{sub 2}O{sub 4} and successfully undergo reversible Li intercalation. The electrochemical data show a remarkable reversible electrochemical process at 4.9 V which is attributed to the oxidation of Cu{sup 2+} to Cu{sub 3+}. The inclusion of Cu in the spinel structure enhances the electrochemical stability of these materials upon cycling. The initial capacity of LiMn{sub 2{minus}x}Cu{sub x}O{sub 4} spinels decreases with increasing x from 130mAh/g in LiMn{sub 2}O{sub 4} (x=0) to 70 mAh/g in ''LiMn{sub 1.5}Cu{sub 0.5}O{sub 4}'' (x=0.5). The data also show slight shifts to higher voltage for the delithiation reaction that normally occurs at 4.1 V in standard Li{sub 1{minus}x}Mn{sub 2}O{sub 4} electrodes (1 {ge} x {ge} 0) corresponding to the oxidation of Mn{sup 3+} to Mn{sup 4+}. Although the powder X-ray diffraction pattern of ''LiMn{sub 1.5}Cu{sub 0.5}O{sub 4}'' shows a single-phase spinel product, neutron diffraction data show a small, but significant quantity of an impurity phase, the composition and structure of which could not be identified. X-ray absorption spectroscopy was used to gather information about the oxidation states of the manganese and copper ions. The composition of the spinel component in the LiMn{sub 1.5}Cu{sub 0.5}O{sub 4} was determined from X-ray diffraction and XANES data to be Li{sub 1.01}Mn{sub 1.67}Cu{sub 0.32}O{sub 4} suggesting, to a best approximation, that the impurity in the sample was a lithium-copper-oxide phase. The substitution of manganese by copper enhances the reactivity of the spinel structure towards hydrogen; the compounds are more easily reduced at moderate temperature

  15. Substitutional effect on structural and dielectric properties of Ni{sub 1−x}A{sub x}Fe{sub 2}O{sub 4} (A = Mg, Zn) mixed spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com; Verma, Kavita

    2013-06-15

    The Ni{sub 1−x}A{sub x}Fe{sub 2}O{sub 4} (A = Zn, Mg; x = 0.0, 0.5) ferrites synthesized by chemical co-precipitation method. X-ray diffraction and Raman spectroscopy reveals that all the ferrite samples are in single-phase cubic spinel structure with Fd3m space group. The lattice parameter enhances with Mg and Zn substitution. Raman spectroscopy identifies a doublet like nature of A{sub 1g} mode for all the three ferrites. A blue shift in Mg doped ferrite and a red shift in Zn doped ferrite has been observed as compared to parent NiFe{sub 2}O{sub 4}. Frequency dependent dielectric response confirms the dielectric polarization and electrical conduction mechanism. The minimum value of loss tangent (∼0.03) at 5 KHz suggests that Ni{sub 1−x}A{sub x}Fe{sub 2}O{sub 4} is effective material for microwave application. The activation energy for NiFe{sub 2}O{sub 4}, Ni{sub 0.5}Mg{sub 0.5}Fe{sub 2}O{sub 4} and Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} are found to be 0.28 eV, 0.29 eV and 0.31 eV, respectively. - Highlights: • Doping of Mg{sup 2+} and Zn{sup 2+}effect the structural and dielectric properties. • Cell parameter increases with Mg and Zn doping. • Raman spectra reveal a doublet like feature for A{sub 1g} mode in all the samples. • Minimum loss (∼0.03) makes present system useful in microwave applications. • Impedance spectra revels the insulating behavior of all the samples.

  16. Ultrasound Velocity Measurements in the Orbital-Degenerate Frustrated Spinel MgV2O4

    Science.gov (United States)

    Watanabe, Tadataka; Ishikawa, Takashi; Hara, Shigeo; Islam, A. T. M. Nazmul; Wheeler, Elisa M.; Lake, Bella

    2014-03-01

    Magnesium vanadate spinel MgV2O4 is a geometrically frustrated magnet with t2 g-orbital degeneracy of V3+ (3d2), which undergoes a cubic-to-tetragonal structural transition at Ts = 65 K and an antiferromagnetic (AF) transition at TN = 42 K. For MgV2O4, it is considered that the occurrence of t2 g-orbital order at Ts causes the release of frustration by the AF ordering at TN lower than Ts. We performed ultrasound velocity measurements in high-purity single crystal of MgV2O4. Temperature dependence of the tetragonal shear modulus (C11 -C12)/2 exhibits huge Curie-type softening in the cubic paramagnetic (PM) phase (T >Ts), which should be a precursor to the cubic-to-tetragonal lattice distortion at Ts. The trigonal shear modulus C44(T) exhibits softening with an upturn curvature in the cubic PM phase, indicating a coupling of the lattice to magnetic excitations. These softenings suggest the coexistence of the dynamical Jahn-Teller effect and the dynamical magnetic state in the cubic PM phase.

  17. ZnO-based spinels grown by electrodeposition

    OpenAIRE

    TORTOSA JORQUES, MARÍA DOLORES; Manjón Herrera, Francisco Javier; Mollar García, Miguel Alfonso; Marí Soucase, Bernabé

    2012-01-01

    We report on the synthesis of thin films of ZnCo 2O 4 and ZnMn 2O 4 spinels, as well as pure Co 3O 4 and Mn 3O 4 spinels, by means of electrodeposition. Spinel thin films have been analyzed by energy dispersive spectroscopy, X-ray diffraction, and Raman spectroscopy. We show that under determined deposition conditions the initial wurtzite structure of Co- and Mn-doped ZnO develops into spinel structures when the Co and Mn concentration in the films is above the solubility limit of these ions ...

  18. EPR, mu-Raman and Crystallographic properties of spinel type ZnCr{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Vargas-Hernandez, C; Almanza, O; Jurado, J F, E-mail: cvargash@unal.edu.c [Universidad Nacional de Colombia, Manizales-Colombia Laboratorio de Propiedades Opticas de Materiales-POM (Colombia)

    2009-05-01

    Structural, vibrational and electron paramagnetic resonance (EPR) analysis for compound ZnCr{sub 2}O{sub 4} are shown in this work. These types of materials are used in technological applications as humidity sensors and piezoelectric devices. The compound was obtained by mean of solid state reaction technique from binary precursors ZnO and Cr{sub 2}O{sub 3}. After three thermal treatments the sample structure was monitoring using X ray diffraction (XRD), the spinel cubic phase has been indexed within O{sup 7}{sub h}(Fd3m) spatial group. It is observed normal spinel phase. Micro-Raman analysis revealed bands for normal vibration modes of Zn and Cr atoms in tetrahedral and octahedral environments formed by oxygen atoms at approximately 400 and 900 cm{sup -1}, respectively. Bands around 941 cm{sup -1} are associated possibly to vacancies in the tetrahedral and octahedral sites due to interaction between Zn and Cr ions. EPR signal from 150 to 300 K isothermals indicates a transition between inverse spinel to normal spinel type in a central field around 3350 G. A signal at approximately 3400 G corresponding to the C'r{sup +3} in tetrahedral sites is observed near the central field.

  19. Magnesium Aluminate Spinel

    Institute of Scientific and Technical Information of China (English)

    Yu Lingyan

    2012-01-01

    1 ScopeThis standard specifies the terms, definitions,classifications,technical requirements,test methods,inspection rules, packing, marking, transportation,storage,and quality certificate of magnesium aluminate spinel.

  20. Structural properties of undoped and doped cubic GaN grown on SiC(001)

    OpenAIRE

    Martínez-Guerrero, Esteban; Bellet-Amalric, E.; Martinet, L.; Feuillet, G.; Daudin, B.

    2002-01-01

    Transmission electron microscopy and x-ray diffraction measurements reveal the presence of stacking faults ~SFs! in undoped cubic GaN thin layers. We demonstrate the importance of the defects in the interfacial region of the films by showing that the SFs act as nucleation sites for precipitates of residual impurities such as C and Si present in the GaN layers grown on SiC~001! substrates. We used the imaging secondary ion mass spectroscopy technique to locate these impurities. The systemat...

  1. Peculiarities of Crystal Structure of the Cubic System Compounds with T 4 and T 5 Space Groups

    Science.gov (United States)

    Zolotarev, M. L.; Poplavnoi, A. S.

    2016-09-01

    We study symmetry peculiarities of crystalline compounds of a cubic system with the space groups T 4 and T 5 caused by the absence of point Wyckoff-sets in the unit cells of these groups. Due to the high multiplicity of the available Wyckoff positions, such compounds possess unit cells of complex composition. In these compounds, pseudosymmetry is realized with high probability when some group of atoms is located in positions close to the positions of higher-symmetry groups. We provide examples of crystalline compounds showing predicted specific structural features.

  2. Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

    Directory of Open Access Journals (Sweden)

    Alexander L. Ivanovskii

    2008-01-01

    Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

  3. Pressurizing the HgCr{sub 2}Se{sub 4} spinel at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Efthimiopoulos, Ilias; Wang, Yuejian, E-mail: ywang235@oakland.edu [Department of Physics, Oakland University, Rochester, Michigan 48309 (United States); Yaresko, Alexander [Max Planck Institute for Solid State Research, D-70569 Stuttgart (Germany); Tsurkan, Vladimir [Experimental Physics 5, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86159 Augsburg (Germany); Institute of Applied Physics, Academy of Sciences of Moldova, MD-2028, Chisinau, Republic of Moldova (Moldova, Republic of); Deisenhofer, Joachim; Loidl, Alois [Experimental Physics 5, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86159 Augsburg (Germany); Park, Changyong [High Pressure Collaborative Access Team, Geophysical Laboratory, Carnegie Institution of Washington, Argonne, Illinois 60439 (United States)

    2014-01-06

    The cubic HgCr{sub 2}Se{sub 4} spinel undergoes two structural transitions upon pressure increase. Initially, the ambient-pressure Fd-3m phase transforms into a tetragonal I4{sub 1}/amd structure above 15 GPa. We speculate that this Fd-3m-I4{sub 1}/amd transition is accompanied by an insulator-to-metal transition, resulting in the vanishing of the Raman signal after the structural transformation. Further compression of HgCr{sub 2}Se{sub 4} leads to structural disorder beyond 21 GPa. Our spin-resolved band structure calculations reveal significant changes in the electronic structure of HgCr{sub 2}Se{sub 4} after the Fd-3m-I4{sub 1}/amd transition, whereas the ferromagnetic interactions are found to dominate in both structures.

  4. Ionic and Optical Properties of Methylammonium Lead Iodide Perovskite across the Tetragonal-Cubic Structural Phase Transition

    Energy Technology Data Exchange (ETDEWEB)

    Hoque, Md Nadim Ferdous [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Islam, Nazifah [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Li, Zhen [Chemistry and Nanoscience Center, National Renewable Energy Laboratory, Golden Colorado 80401 USA; Ren, Guofeng [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Zhu, Kai [Chemistry and Nanoscience Center, National Renewable Energy Laboratory, Golden Colorado 80401 USA; Fan, Zhaoyang [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA

    2016-09-01

    Practical hybrid perovskite solar cells (PSCs) must endure temperatures above the tetragonal-cubic structural phase transition of methylammonium lead iodide (MAPbI3). However, the ionic and optical properties of MAPbI3 in such a temperature range, and particularly, dramatic changes in these properties resulting from a structural phase transition, are not well studied. Herein, we report a striking contrast at approximately 45 degrees C in the ionic/electrical properties of MAPbl3 owing to a change of the ion activation energy from 0.7 to 0.5 eV, whereas the optical properties exhibit no particular transition except for the steady increase of the bandgap with temperature. These observations can be explained by the 'continuous' nature of perovskite phase transition. We speculate that the critical temperature at which the ionic/electrical properties change, although related to crystal symmetry variation, is not necessarily the same temperature as when tetragonal-cubic structural phase transition occurs.

  5. Experimental and ab initio investigations on textured Li–Mn–O spinel thin film cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, J., E-mail: Julian.Fischer@kit.edu [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Music, D. [RWTH Aachen University, Materials Chemistry, Kopernikusstrasse 10, 52074 Aachen (Germany); Bergfeldt, T.; Ziebert, C.; Ulrich, S.; Seifert, H.J. [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2014-12-01

    This paper describes the tailored preparation of nearly identical lithium–manganese–oxide thin film cathodes with different global grain orientations. The thin films were synthesized by rf magnetron sputtering from a LiMn{sub 2}O{sub 4}-target in a pure argon plasma. Under appropriate processing conditions, thin films with a cubic spinel structure and a nearly similar density and surface topography but different grain orientation, i.e. (111)- and (440)-textured films, were achieved. The chemical composition was determined by inductively coupled plasma optical emission spectroscopy and carrier gas hot extraction. The constitution- and microstructure were evaluated by X-ray diffraction and Raman spectroscopy. The surface morphology and roughness were investigated by scanning electron and atomic force microscopy. The differently textured films represent an ideal model system for studying potential effects of grain orientation on the lithium ion diffusion and electrochemical behavior in LiMn{sub 2}O{sub 4}-based thin films. They are nearly identical in their chemical composition, atomic bonding behavior, surface-roughness, morphology and thickness. Our initial ab initio molecular dynamics data indicate that Li ion transport is faster in (111)-textured structure than in (440)-textured one. - Highlights: • Thin film model system of differently textured cubic Li–Mn–O spinels. • Investigation of the Li–Mn–O thin film mass density by X-ray reflectivity. • Ab initio molecular dynamics simulation on Li ion diffusion in LiMn{sub 2}O{sub 4}.

  6. Perfect cubic texture, structure, and mechanical properties of nonmagnetic copper-based alloy ribbon substrates

    Science.gov (United States)

    Khlebnikova, Yu. V.; Rodionov, D. P.; Gervas'eva, I. V.; Egorova, L. Yu.; Suaridze, T. R.

    2015-03-01

    A sharp cubic texture is formed in a number of copper alloys subjected to cold deformation by rolling by 98.6-99% followed by recrystallization annealing, which opens up fresh opportunities for long thin ribbons made of these alloys to be used as substrates in the production of second-generation high- T c superconductor (2G HTSC) cables. The possibility of creating ternary alloys based on a binary Cu-30 at % Ni alloy with additional elements that harden its fcc matrix (iron, chromium) is shown. The measurements of the mechanical properties of textured ribbons made of these alloys demonstrate that their yield strength is higher than that of a textured ribbon made of pure copper by a factor of 2.5-4.5.

  7. Hydrogen absorption in uranium-based alloys with cubic γ -U structure

    Science.gov (United States)

    Havela, L.; Kim-Ngan, N.-T. H.

    2017-03-01

    UH3-type hydrides were formed by hydrogenation of splat-cooled U-based alloys upon applying high H2 pressures (>2.5 bar). Hydrogenation of U1‑x Mo x alloys (with x  ⩾  0.12 (12 at.% Mo) containing the cubic γ-U phase leads to a formation of nanocrystalline β-UH3, why those of U1‑x Zr x alloys (with x  ⩾15 at.% Zr) implies a pure α-UH3. The Curie temperature of hydride (UH3)0.85Mo0.15 reaches 200 K it may be the first U-based ferromagnet with such high T C. The results reflect the dominant U–H interaction. Invited talk at 8th International Workshop on Advanced Materials Science and Nanotechnology (IWAMSN2016), 8–12 November 2016, Ha Long City, Vietnam.

  8. Effect of Sn-Ni substitution on the structural, electrical and magnetic properties of mixed spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Ashiq, Muhammad Naeem, E-mail: naeemashiqqau@yahoo.co [Department of Chemistry, Bahauddin Zakariya University, Multan 60800 (Pakistan); Bibi, Nasreen; Malana, Muhammad Aslam [Department of Chemistry, Bahauddin Zakariya University, Multan 60800 (Pakistan)

    2010-02-04

    Nanocrystalline spinel ferrites with nominal composition Co{sub 0.5}Mn{sub 0.5}Fe{sub 2-2x}Sn{sub x} Ni{sub x}O{sub 4} (x = 0.0, 0.2, 0.4 and 0.6) are prepared by the co-precipitation method. The samples are characterized by X-ray diffraction (XRD), energy dispersive X-ray fluorescence (ED-XRF), dc electrical resistivity and hysteresis loops measurements. The powder XRD patterns confirm the single spinel phase and the crystallite size is found in the range of 17-18 nm. The lattice constant (a), X-ray density ({rho}{sub X-ray}) and porosity (P) are also calculated from XRD data. The elemental composition of the synthesized samples is determined by ED-XRF analysis. The dc electrical resistivity ({rho}) of all samples is measured in the temperature range of 303-723 K and is found to decrease with temperature, indicating the semiconducting nature of the synthesized materials. The room temperature electrical resistivity increases from 10.22 to 40.01 x 10{sup 7} {Omega} cm with dopant concentration while the drift mobility ({mu}{sub d}) decreases from 21.3 to 1.42 x 10{sup -12} cm{sup 2} V{sup -1} S{sup -1}. The saturation magnetization (M{sub s}) increases from 18.33 to 38.39 emu g{sup -1} up to x = 0.2 and then decreases, while the coercivity (H{sub c}) decreases continuously with dopant concentration. The increase in the dc electrical resistivity and saturation magnetization make the synthesized materials suitable for their applications in microwave devices and high density recording media, respectively.

  9. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AIN and InN

    Science.gov (United States)

    1992-12-01

    AD-A258 804 Final Technical Report Ii Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent...Technical 6/1/86-12/31/92 4. TITLE AND SUBTITLE Growth, Nitrogen Vacancy Reduction and 5. FUNDING NUMBERS Solid Solution Formation in Cubic GaN Thin...According to the structural and chemical analyses, there is no reason to believe that a homogeneous solid solution close to this composition had

  10. Impact of Nd{sup 3+} in CoFe{sub 2}O{sub 4} spinel ferrite nanoparticles on cation distribution, structural and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Raghvendra Singh, E-mail: yadav@fch.vutbr.cz [Materials Research Centre, Brno University of Technology, Purkyňova 464/118, 61200 Brno (Czech Republic); Havlica, Jaromir; Masilko, Jiri; Kalina, Lukas; Wasserbauer, Jaromir; Hajdúchová, Miroslava; Enev, Vojtěch [Materials Research Centre, Brno University of Technology, Purkyňova 464/118, 61200 Brno (Czech Republic); Kuřitka, Ivo; Kožáková, Zuzana [Centre of Polymer Systems, University Institute, Tomas Bata University in Zlín, Nad Ovčírnou 3685, 760 01 Zlín (Czech Republic)

    2016-02-01

    Nd{sup 3+} doped cobalt ferrite nanoparticles have been synthesized by starch-assisted sol–gel auto-combustion method. The significant role played by Nd{sup 3+} added to cobalt ferrite in changing cation distribution and further in influencing structural and magnetic properties, was explored and reported. The crystal structure formation and crystallite size were studied from X-ray diffraction studies. The microstructural features were investigated by field emission scanning electron microscopy and transmission electron microscopy that demonstrates the nanocrystalline grain formation with spherical morphology. An infrared spectroscopy study shows the presence of two absorption bands related to tetrahedral and octahedral group complexes within the spinel ferrite lattice system. The change in Raman modes in synthesized ferrite system were observed with Nd{sup 3+} substitution, particle size and cation redistribution. The impact of Nd{sup 3+} on cation distribution of Co{sup 2+} and Fe{sup 3+} at octahedral and tetrahedral sites in spinel ferrite cobalt ferrite nanoparticles was investigated by X-ray photoelectron spectroscopy. Room temperature magnetization measurements showed that the saturation magnetization and coercivity increase with addition of Nd{sup 3+} substitution in cobalt ferrite. - Highlights: • Nd{sup 3+} doped CoFe{sub 2}O{sub 4} nanoparticles by starch-assisted sol–gel auto-combustion method. • The change in Raman modes with Nd{sup 3+} substitution. • Presence of absorption infrared bands related to octahedral and tetrahedral site. • The impact of Nd{sup 3+} on cation distribution at octahedral and tetrahedral sites. • Influence of Nd{sup 3+} substitution in cobalt ferrite on magnetic properties.

  11. Controlled cobalt doping in the spinel structure of magnetosome magnetite: new evidences from element- and site-specific X-ray magnetic circular dichroism analyses

    Science.gov (United States)

    Menguy, Nicolas; Arrio, Marie-Anne; Sainctavit, Philippe; Juhin, Amélie; Wang, Yinzhao; Chen, Haitao; Bunau, Oana; Otero, Edwige; Ohresser, Philippe; Pan, Yongxin

    2016-01-01

    The biomineralization of magnetite nanocrystals (called magnetosomes) by magnetotactic bacteria (MTB) has attracted intense interest in biology, geology and materials science due to the precise morphology of the particles, the chain-like assembly and their unique magnetic properties. Great efforts have been recently made in producing transition metal-doped magnetosomes with modified magnetic properties for a range of applications. Despite some successful outcomes, the coordination chemistry and magnetism of such metal-doped magnetosomes still remain largely unknown. Here, we present new evidences from X-ray magnetic circular dichroism (XMCD) for element- and site-specific magnetic analyses that cobalt is incorporated in the spinel structure of the magnetosomes within Magnetospirillum magneticum AMB-1 through the replacement of Fe2+ ions by Co2+ ions in octahedral (Oh) sites of magnetite. Both XMCD at Fe and Co L2,3 edges, and energy-dispersive X-ray spectroscopy on transmission electron microscopy analyses reveal a heterogeneous distribution of cobalt occurring either in different particles or inside individual particles. Compared with non-doped one, cobalt-doped magnetosome sample has lower Verwey transition temperature and larger magnetic coercivity, related to the amount of doped cobalt. This study also demonstrates that the addition of trace cobalt in the growth medium can significantly improve both the cell growth and the magnetosome formation within M. magneticum AMB-1. Together with the cobalt occupancy within the spinel structure of magnetosomes, this study indicates that MTB may provide a promising biomimetic system for producing chains of metal-doped single-domain magnetite with an appropriate tuning of the magnetic properties for technological and biomedical applications. PMID:27512138

  12. Controlled cobalt doping in the spinel structure of magnetosome magnetite: new evidences from element- and site-specific X-ray magnetic circular dichroism analyses.

    Science.gov (United States)

    Li, Jinhua; Menguy, Nicolas; Arrio, Marie-Anne; Sainctavit, Philippe; Juhin, Amélie; Wang, Yinzhao; Chen, Haitao; Bunau, Oana; Otero, Edwige; Ohresser, Philippe; Pan, Yongxin

    2016-08-01

    The biomineralization of magnetite nanocrystals (called magnetosomes) by magnetotactic bacteria (MTB) has attracted intense interest in biology, geology and materials science due to the precise morphology of the particles, the chain-like assembly and their unique magnetic properties. Great efforts have been recently made in producing transition metal-doped magnetosomes with modified magnetic properties for a range of applications. Despite some successful outcomes, the coordination chemistry and magnetism of such metal-doped magnetosomes still remain largely unknown. Here, we present new evidences from X-ray magnetic circular dichroism (XMCD) for element- and site-specific magnetic analyses that cobalt is incorporated in the spinel structure of the magnetosomes within Magnetospirillum magneticum AMB-1 through the replacement of Fe(2+) ions by Co(2+) ions in octahedral (Oh) sites of magnetite. Both XMCD at Fe and Co L2,3 edges, and energy-dispersive X-ray spectroscopy on transmission electron microscopy analyses reveal a heterogeneous distribution of cobalt occurring either in different particles or inside individual particles. Compared with non-doped one, cobalt-doped magnetosome sample has lower Verwey transition temperature and larger magnetic coercivity, related to the amount of doped cobalt. This study also demonstrates that the addition of trace cobalt in the growth medium can significantly improve both the cell growth and the magnetosome formation within M. magneticum AMB-1. Together with the cobalt occupancy within the spinel structure of magnetosomes, this study indicates that MTB may provide a promising biomimetic system for producing chains of metal-doped single-domain magnetite with an appropriate tuning of the magnetic properties for technological and biomedical applications. © 2016 The Author(s).

  13. Grain size effect on activation energy in spinel CoFe{sub 2}O{sub 4} ceramic

    Energy Technology Data Exchange (ETDEWEB)

    Supriya, Sweety, E-mail: sweety@iitp.ac.in; Kumar, Sunil; Kar, Manoranjan [Department of Physics, Indian Institute of Technology Patna, Patna-800013 (India)

    2016-05-23

    Cobalt ferrite of different average crystallites (from nanocrystallite to micro crystallites) has been prepared by the Sol-Gel Method. The X-ray diffraction (XRD) analysis confirms the cubic spinel phase with no trace of impurity phases. The effect of annealing temperature on micro structure and electric transport properties as a function of frequency and temperature has been studied. It is observed that the electric impedance and conductivity are strongly dependent on grain size. The impedance spectroscopic study is employed to understand the electrical transport properties of cobalt ferrite.

  14. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    Science.gov (United States)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  15. Tailoring structural, optical and magnetic properties of spinel type cobalt oxide (Co{sub 3}O{sub 4}) by manganese doping

    Energy Technology Data Exchange (ETDEWEB)

    Naveen, A. Nirmalesh, E-mail: nirmalesh.naveen@gmail.com; Selladurai, Subramanian

    2015-01-15

    To study the effects of manganese doping on structural, optical and magnetic properties of spinel type cobalt oxide (Co{sub 3}O{sub 4}) system, manganese ions were doped at different concentrations (5–20%) using co-precipitation method. Crystalline nature and phase purity of the prepared materials were investigated using XRD, FTIR and XPS measurements. Manganese ions played a major role in reducing crystallite size and introducing macro/micro-strains in the doped compounds. Surface morphology of the materials examined using FESEM images confirmed the role played by manganese ion in restraining particle growth. Manganese doping was further confirmed using EDS and XPS elemental analysis. From the XPS studies, manganese concentration in the doped samples were identified to be close to the initial doping percentage (Mn{sub x}Co{sub 3−x}O{sub 4}; x=4.61%, 8.25%, 14.13% and 18.10%). Presence of three types of manganese ions was revealed from the XPS study. Pair of absorption bands centered at 440 nm and 720 nm characteristic of spinel type cobalt oxide was observed for all the prepared materials. Micro- and macro-strains induced by manganese doping have created localized density of states reducing band energy gaps in the doped materials. Mn{sup 2+} ions replacing Co{sup 2+} ions in the tetrahedral site have enhanced the weak ferromagnetism observed for pristine cobalt oxide. Saturation magnetization, coercivity and remanent magnetization was found to increase with Mn{sup 2+} concentration.

  16. Charge structure and cation distribution on Fe-Ga chalcogenide spinel by neutron diffraction and Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sam Jin; Son, Bae Soon; Shim, In Bo; Kim, Chul Sung [Kookmin University, Seoul (Korea, Republic of); Hong, Kun Pyo [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    2005-07-01

    FeGa{sub x}Cr{sub 2-x}S{sub 4} (x=0.1 and 0.3) have been studied with x-ray, neutron difraction, and Moessbauer spectroscopy. Rietveld refinement of x-ray, neutron diffraction, and Moessbauer spectroscopy lead to the conclusion that the samples are in inverse spinel type, where the majority of Ga ions are present at tetrahedral site (A). The neutron diffractions on FeGa{sub x}Cr{sub 2-x}S{sub 4} (x=0.1) above 10 K show long range interaction behaviors and reveal an antiferromagnetic ordering, with the magnetic moment of Fe{sup 2+}(- 3.45 {mu}{sub B}) aligned antiparallel to Cr{sup 3+} (+2.89 {mu}{sub B}) at 10 K. Fe ions migrate from the tetrahedral (A) site to the octahedral (B) site with increase of Ga substitutions. The electric quadrupole splittings of the A and B sites in Moessbauer spectra give a direct evidence that Ga ion stimulate asymmetric charge distribution of Fe ions in the A site.

  17. General Approach for MOF-Derived Porous Spinel AFe2O4 Hollow Structures and Their Superior Lithium Storage Properties.

    Science.gov (United States)

    Yu, Hong; Fan, Haosen; Yadian, Boluo; Tan, Huiteng; Liu, Weiling; Hng, Huey Hoon; Huang, Yizhong; Yan, Qingyu

    2015-12-09

    A general and simple approach for large-scale synthesis of porous hollow spinel AFe2O4 nanoarchitectures via metal organic framework self-sacrificial template strategy is proposed. By employing this method, we can successfully synthesize uniform NiFe2O4, ZnFe2O4, and CoFe2O4 hollow architectures that are hierarchically assembled by nanoparticles. When these hollow microcubes were tested as anode for lithium ion batteries, good rate capability and long-term cycling stability can be achieved. For example, high specific capacities of 636, 449, and 380 mA h g(-1) were depicted by NiFe2O4, ZnFe2O4, and CoFe2O4, respectively, at a high current density of 8.0 A g(-1). NiFe2O4 exhibits high specific capacities of 841 and 447 mA h g(-1) during the 100th cycle when it was tested at current densities of 1.0 and 5.0 A g(-1), respectively. Discharge capacities of 390 and 290 mA h g(-1) were delivered by the ZnFe2O4 and CoFe2O4, respectively, during the 100th cycle at 5.0 A g(-1).

  18. Synthesis of Al3Fe5O12 Cubic Structure by Extremely Low Sintering Temperature of Sol Gel Technique

    Directory of Open Access Journals (Sweden)

    Noorhana Yahya

    2009-01-01

    Full Text Available Problem statement: Fabrication of nano materials particularly nano inductors at low sintering temperature remains a challenge. This study was carried out as our initial response to obtain a nano-size inductors, which is aluminium iron garnet using low sintering temperature. Approach: The aluminum iron garnet (Al3Fe5O12 nano crystals were prepared by sol-gel technique. The starting solution is a mixture of iron nitrate Fe(NO33.9H2O, yttrium nitrate Y(NO33.6H2O and aluminum nitrate Al(NO33.9H2O and were dissolved in 150 mL of citric acid, C6H8O7.H2O. The mixtures were stirred continuously, at about 250 r.p.m, in room temperature until the formation of a gel was observed. The gel was dried at 110°C in an oven to remove the unneeded water. The dried powder was calcined at 600°C, for 3 h in air and was wet crushed using a Fritsch Planetary Micromill for 6 h to obtain fine particles powder. The sample was then characterized by X-Ray Diffraction analysis (XRD to confirm the garnet phase. The sintered powder was characterized at different temperature by X-ray diffraction analysis and Raman Spectroscopy was used to study the vibration of atoms in a materials. Finally, Field Emission Scanning Electron Microscopy (FESEM was used to study the surface morphology of the sample. Results: The XRD results showed that, the best garnet cubic phase giving [1 0 4] plane of the Al3Fe5O12 crystallite appeared at 33.30 of the 2 theta. We report a clear cubic crystal structure of less than 62 nm, which was observed possible for the first time, for this type of garnet, Al3Fe5O12. The much lower sintering temperature 800°C comparing to the conventional method was attributed to the sol gel method. Conclusion: The long stirring time (one month that had allowed self assembly of the anions and cations to form the gelatin. In addition the small radius of aluminium prefers to occupy the tetrahedron and octahedron sites instead of the much larger dodecahedron site resulted to

  19. MZnFe{sub 2}O{sub 4} (M = Ni, Mn) cubic superparamagnetic nanoparticles obtained by hydrothermal synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Freire, R. M. [Universidade Federal do Ceara-UFC, Grupo de Quimica de Materiais Avancados (GQMAT)- Departamento de Quimica Analitica e Fisico-Quimica (Brazil); Ribeiro, T. S.; Vasconcelos, I. F. [Universidade Federal do Ceara, Departamento de Engenharia Metalurgica e de Materiais (Brazil); Denardin, J. C. [Universidad de Santiago de Chile, USACH, Departamento de Fisica (Chile); Barros, E. B. [Universidade Federal do Ceara-UFC, Departamento de Fisica (Brazil); Mele, Giuseppe [Universita del Salento, Dipartimento di Ingegneria dell' Innovazione (Italy); Carbone, L. [IPCF-CNR, UOS Pisa (Italy); Mazzetto, S. E.; Fechine, P. B. A., E-mail: fechine@ufc.br [Universidade Federal do Ceara-UFC, Grupo de Quimica de Materiais Avancados (GQMAT)- Departamento de Quimica Analitica e Fisico-Quimica (Brazil)

    2013-05-15

    MZnFe{sub 2}O{sub 4} (M = Ni or Mn) cubic nanoparticles have been prepared by hydrothermal synthesis in mild conditions and short time without any procedure of calcinations. The structural and magnetic properties of the mixed ferrites were investigated by X-ray diffraction, Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, Moessbauer spectroscopy, vibrating sample magnetometer, and Transmission electron microscopy (TEM). X-ray analysis showed peaks characteristics of the spinel phase. The average diameter of the nanoparticles observed by TEM measurements was approximately between 4 and 10 nm. Spectroscopy study of the spinel structure was performed based on Group Theory. The predicted bands were observed in FTIR and Raman spectrum. The magnetic parameters and Moessbauer spectroscopy were measured at room temperature and superparamagnetic behavior was observed for mixed ferrites. This kind of nanoparticles can be used as precursor in drug delivery systems, magnetic hyperthermia, ferrofluids, or magnetic imaging contrast agents.

  20. Structural Stability Driven by the Spin-Orbit Coupling and the Superconductivity in simple-cubic Polonium

    Science.gov (United States)

    Kang, Chang-Jong; Kim, Kyoo; Min, B. I.

    2013-03-01

    Polonium is the only element which has the simple-cubic (SC) structure in the periodic table. We have studied its structural stability based on the phonon dispersion calculations using the first-principles all-electron full-potential band method. We have demonstrated that the strong spin-orbit coupling (SOC) in SC-Po suppresses the Peierls instability and makes the SC structure stable. We have also discussed the structural chirality realized in beta-Po, as a consequence of the phonon instability. Further, we have investigated the possible superconductivity in SC-Po, and predicted that it becomes a superconductor with Tc ~ 4 K at ambient pressure. The transverse soft phonon mode at q ~ 2/3 R, which is greatly affected by the SOC, plays an important role both in the structural stability and the superconductivity in SC-Po. We have explored effects of the SOC and the volume variation on the phonon dispersions and superconducting properties of SC-Po.

  1. Crystal structures of spinel-type Na2MoO4 and Na2WO4 revisited using neutron powder diffraction

    Directory of Open Access Journals (Sweden)

    A. Dominic Fortes

    2015-06-01

    Full Text Available Time-of-flight neutron powder diffraction data have been collected from Na2MoO4 and Na2WO4 to a resolution of sin (θ/λ = 1.25 Å−1, which is substantially better than the previous analyses using Mo Kα X-rays, providing roughly triple the number of measured reflections with respect to the previous studies [Okada et al. (1974. Acta Cryst. B30, 1872–1873; Bramnik & Ehrenberg (2004. Z. Anorg. Allg. Chem. 630, 1336–1341]. The unit-cell parameters are in excellent agreement with literature data [Swanson et al. (1962. NBS Monograph No. 25, sect. 1, pp. 46–47] and the structural parameters for the molybdate agree very well with those of Bramnik & Ehrenberg (2004. However, the tungstate structure refinement of Okada et al. (1974 stands apart as being conspicuously inaccurate, giving significantly longer W—O distances, 1.819 (8 Å, and shorter Na—O distances, 2.378 (8 Å, than are reported here or in other simple tungstates. As such, this work represents an order-of-magnitude improvement in precision for sodium molybdate and an equally substantial improvement in both accuracy and precision for sodium tungstate. Both compounds adopt the spinel structure type. The Na+ ions have site symmetry .-3m and are in octahedral coordination while the transition metal atoms have site symmetry -43m and are in tetrahedral coordination.

  2. Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in hexagonal and cubic phases

    Indian Academy of Sciences (India)

    A Lekhal; F Z Benkhelifa; S Méçabih; B Abbar; B Bouhafs

    2016-02-01

    The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crystallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FPLAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters were in good agreement with experiment. Also, the structural and electronic properties of the non-magnetic half-Heusler YAuPb compound including the artificial YAuX (X = Ge and Si) calculated in cubic phase were determined. It was found that the half-Heusler YAuPb compound presented metallic character. The results showed that YAuGe in cubic phase is a semiconductor whereas the cubic YAuSi is an isolator.

  3. First-principles study of electronic structures and stability of body-centered cubic Ti-Mo alloys by special quasirandom structures.

    Science.gov (United States)

    Sahara, Ryoji; Emura, Satoshi; Ii, Seiichiro; Ueda, Shigenori; Tsuchiya, Koichi

    2014-06-01

    The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.

  4. Effects of Temperature on Structure and Mobility of the <100> Edge Dislocation in Body-Centred Cubic Iron

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry [Belgian Nuclear Research Centre, SCK-CEN; Osetskiy, Yury N [ORNL; Bacon, David J [University of Liverpool

    2010-01-01

    Dislocation segments with Burgers vector b = <1 0 0> are formed during deformation of body-centred-cubic (bcc) metals by the interaction between dislocations with b = 1/2<1 1 1>. Such segments are also created by reactions between dislocations and dislocation loops in irradiated bcc metals. The obstacle resistance produced by these segments on gliding dislocations is controlled by their mobility, which is determined in turn by the atomic structure of their cores. The core structure of a straight <1 0 0> edge dislocation is investigated here by atomic-scale computer simulation for {alpha}-iron using three different interatomic potentials. At low temperature the dislocation has a non-planar core consisting of two 1/2<1 1 1> fractional dislocations with atomic disregistry spread on planes inclined to the main glide plane. Increasing temperature modifies this core structure and so reduces the critical applied shear stress for glide of the <1 0 0> dislocation. It is concluded that the response of the <1 0 0> edge dislocation to temperature or applied stress determines specific reaction pathways occurring between a moving dislocation and 1/2<1 1 1> dislocation loops. The implications of this for plastic flow in unirradiated and irradiated ferritic materials are discussed and demonstrated by examples.

  5. Effects of temperature on structure and mobility of the <1 0 0> edge dislocation in body-centred cubic iron

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, D.A., E-mail: dterenty@sckcen.be [Nuclear Materials Science Institute, SCK CEN, Boeretang 200, B-2400, Mol (Belgium); Osetsky, Yu. N. [Materials Sciences and Technology, ORNL, Oak Ridge, TN 37831 (United States); Bacon, D.J. [Department of Engineering, University of Liverpool, Brownlow Hill, Liverpool L69 3GH (United Kingdom)

    2010-04-15

    Dislocation segments with Burgers vector b = <1 0 0> are formed during deformation of body-centred-cubic (bcc) metals by the interaction between dislocations with b = 1/2<1 1 1>. Such segments are also created by reactions between dislocations and dislocation loops in irradiated bcc metals. The obstacle resistance produced by these segments on gliding dislocations is controlled by their mobility, which is determined in turn by the atomic structure of their cores. The core structure of a straight <1 0 0> edge dislocation is investigated here by atomic-scale computer simulation for {alpha}-iron using three different interatomic potentials. At low temperature the dislocation has a non-planar core consisting of two 1/2<1 1 1> fractional dislocations with atomic disregistry spread on planes inclined to the main glide plane. Increasing temperature modifies this core structure and so reduces the critical applied shear stress for glide of the <1 0 0> dislocation. It is concluded that the response of the <1 0 0> edge dislocation to temperature or applied stress determines specific reaction pathways occurring between a moving dislocation and 1/2<1 1 1> dislocation loops. The implications of this for plastic flow in unirradiated and irradiated ferritic materials are discussed and demonstrated by examples.

  6. Sintering of Spherical Particles of Equal and Different Size Arranged in a Body Centered Cubic Structure

    DEFF Research Database (Denmark)

    Redanz, Pia; McMeeking, R. M.

    2003-01-01

    Solid-state sintering of a bcc structure of spherical particles has been studied numerically by use of simple shape parameters to describe the state of the unit cell. Both free and pressure-assisted sintering of particles of equal and different sizes for various ratios of boundary and surface...... to interact, or the next-nearest neighbours in the particle structure attain contact. Quantative measures of the density at the transition from open pore space between the particles to closed porosity as well as the density at which the next-nearest neighbours start to touch are derived. Furthermore...

  7. Crystallographic and magnetic structure in spinel system FeGa {sub x} Cr{sub 2-} {sub x} S{sub 4} by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Soon Son, Bae [Department of Physics, Kookmin University, Seoul 136-702 (Korea, Republic of); Jin Kim, Sam [Department of Physics, Kookmin University, Seoul 136-702 (Korea, Republic of); Shim, In-Bo [Department of Physics, Kookmin University, Seoul 136-702 (Korea, Republic of); Wha Lee, Bo [Department of Physics, Hankuk University of Foreign Studies, Yongin, Kyungki, 449-791 (Korea, Republic of); Sung Kim, Chul [Department of Physics, Kookmin University, Seoul 136-702 (Korea, Republic of)]. E-mail: cskim@phys.kookmin.ac.kr

    2006-09-15

    The samples of FeGa {sub x} Cr{sub 2-} {sub x} S{sub 4} (x=0.1, 0.3) were prepared by solid reaction method. The crystallographic structure and the magnetic properties of the obtained compounds were investigated by X-ray and neutron powder diffraction, vibrating sample magnetometer (VSM), and Moessbauer spectroscopy. The Cr ions occupy 16(d) site exclusively, while mixed spinel behaviors are developed with increase of Ga ions. Finally, it induces a large quadrupole splitting in octahedral (16d) sites. Neutron diffraction on FeGa {sub x} Cr{sub 2-} {sub x} S{sub 4} above 10 K shows that there is no crystallographic distortion and reveals antiferromagnetic ordering. The magnetic moment of Fe{sup 2+} (3.45 {mu} {sub B}) are found to be aligned antiparallel to Cr{sup 3+} (-2.89 {mu} {sub B}), in the sample x=0.1. Below the Neel temperature, magnetic peaks exist on the crystal diffraction peaks. It proves that spin structure of the same species are aligned parallel.

  8. Up-up-down-down magnetic chain structure of the spin-1/2 tetragonally distorted spinel GeC u2O4

    Science.gov (United States)

    Zou, T.; Cai, Y.-Q.; dela Cruz, C. R.; Garlea, V. O.; Mahanti, S. D.; Cheng, J.-G.; Ke, X.

    2016-12-01

    GeC u2O4 spinel exhibits a tetragonal structure due to the strong Jahn-Teller distortion associated with C u2 + ions. We show that its magnetic structure can be described as slabs composed of a pair of layers with orthogonally oriented spin-1/2 Cu chains in the basal a b plane. The spins between the two layers within a slab are collinearly aligned while the spin directions of neighboring slabs are perpendicular to each other. Interestingly, we find that spins along each chain form an unusual up-up-down-down (UUDD) pattern, suggesting a non-negligible nearest-neighbor biquadratic exchange interaction in the effective classical spin Hamiltonian. We hypothesize that spin-orbit coupling and orbital mixing of C u2 + ions in this system are non-negligible, which calls for future calculations using perturbation theory with extended Hilbert (spin and orbital) space and calculations based on density functional theory including spin-orbit coupling and looking at the global stability of the UUDD state.

  9. Self-focusing and solitonlike structures in materials with competing quadratic and cubic nonlinearities

    DEFF Research Database (Denmark)

    Bergé, L.; Bang, O.; Juul Rasmussen, J.;

    1997-01-01

    , mutually trapped waves can self-focus until collapse whenever their respective powers exceed some thresholds. On the contrary, coupled waves diffracting in a one-dimensional plane never collapse and may evolve towards stable solitonlike structures. For higher transverse dimension numbers, we investigate...

  10. Quantum mechanical method for estimating ionicity of spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Ji, D.H. [Hebei Advanced Thin Films Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); Tang, G.D., E-mail: tanggd@mail.hebtu.edu.cn [Hebei Advanced Thin Films Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); Li, Z.Z.; Hou, X.; Han, Q.J.; Qi, W.H.; Liu, S.R.; Bian, R.R. [Hebei Advanced Thin Films Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China)

    2013-01-15

    The ionicity (0.879) of cubic spinel ferrite Fe{sub 3}O{sub 4} has been determined, using both experimental magnetization and density of state calculations from the density functional theory. Furthermore, a quantum mechanical estimation method for the ionicity of spinel ferrites is proposed by comparing the results from Phillips' ionicity. On the basis of this, ionicities of the spinel ferrites MFe{sub 2}O{sub 4} (M=Mn, Fe, Co, Ni, Cu) are calculated. As an application, the ion distribution at (A) and [B] sites of (A)[B]{sub 2}O{sub 4} spinel ferrites MFe{sub 2}O{sub 4} (M=Fe, Co, Ni, Cu) are calculated using current ionicity values. - Highlights: Black-Right-Pointing-Pointer The ionicity of Fe{sub 3}O{sub 4} was determined as 0.879 by the density functional theory. Black-Right-Pointing-Pointer The ionicities of spinel ferrites were estimated by a quantum mechanical method. Black-Right-Pointing-Pointer A quantum mechanical method estimating ionicity is suitable for II-VI compounds. Black-Right-Pointing-Pointer The ion distributions of MFe{sub 2}O{sub 4} are calculated by current ionicities values.

  11. Origin of the catalytic activity of face-centered-cubic ruthenium nanoparticles determined from an atomic-scale structure.

    Science.gov (United States)

    Kumara, L S R; Sakata, Osami; Kohara, Shinji; Yang, Anli; Song, Chulho; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-11-09

    The 3-dimensional (3D) atomic-scale structure of newly discovered face-centered cubic (fcc) and conventional hexagonal close packed (hcp) type ruthenium (Ru) nanoparticles (NPs) of 2.2 to 5.4 nm diameter were studied using X-ray pair distribution function (PDF) analysis and reverse Monte Carlo (RMC) modeling. Atomic PDF based high-energy X-ray diffraction measurements show highly diffuse X-ray diffraction patterns for fcc- and hcp-type Ru NPs. We here report the atomic-scale structure of Ru NPs in terms of the total structure factor and Fourier-transformed PDF. It is found that the respective NPs have substantial structural disorder over short- to medium-range order atomic distances from the PDF analysis. The first-nearest-neighbor peak analyses show a significant size dependence for the fcc-type Ru NPs demonstrating the increase in the peak height due to an increase in the number density as a function of particle size. The bond angle and coordination number (CN) distribution for the RMC-simulated fcc- and hcp-type Ru NP models indicated inherited structural features from their bulk counterparts. The CN analysis of the whole NP and surface of each RMC model of Ru NPs show the low activation energy packing sites on the fcc-type Ru NP surface atoms. Finally, our newly defined order parameters for RMC simulated Ru NP models suggested that the enhancement of the CO oxidation activity of fcc-type NPs was due to a decrease in the close packing ordering that resulted from the increased NP size. These structural findings could be positively supported for synthesized low-cost and high performance nano-sized catalysts and have potential application in fuel-cell systems and organic synthesis.

  12. Spinel CuCo2O4 Nanoparticles: Facile One-Step Synthesis, Optical, and Electrochemical properties

    Science.gov (United States)

    Silambarasan, M.; Padmanathan, N.; Ramesh, P. S.; Geetha, D.

    2016-09-01

    Nanocrystalline CuCo2O4 spinel structure was prepared by a facile one-step route without any surfactant. The materials physio-chemical properties were systematically investigated with different analytical methods. It is observed that the spinel type CuCo2O4 nanoparticles showed interesting multi-functional features for both optical and electrochemical applications.Typical x-ray diffraction pattern indicates the growth of well-crystalline CuCo2O4 nanoparticles with a cubic spinel structure. From the transmission electron microscope images, a uniform particle distribution with an average size of ˜20 nm can be seen. UV-visible spectrum shows the absorption maximum at 264.5 nm and exhibits an optical band gap 4.02 eV. Electrochemical analysis further reveals the pseudo-capacitive behaviour with the specific capacitance of 290 F g-1 at 2 mA cm-2. In addition, the magnetic study of CuCo2O4 substantiates the presence of room temperature weak ferromagnetic ordering at low magnetic field strength.

  13. In-situ synchrotron PXRD study of spinel LiMn2O4 formation

    DEFF Research Database (Denmark)

    Birgisson, Steinar; Jensen, Kirsten Marie Ørnsbjerg; Christiansen, Troels Lindahl

    Spinel LiMn2O4 is a well-known cathode material for Li-ion batteries. It is considered to be a safer, more environmentally friendly and cheaper alternative to the widely used LiCoO2 cathode material. During charging/discharging of a Li-ion battery it is necessary for the Li-ions to be extracted....../inserted into the cathode material. The specific capacity of the cathode material is determined by how many Li-ions can diffuse in and out of the cathode material structure per mass unit. Furthermore the rate of the electrochemical reaction (and therefore the power output of the battery) can be limited by how fast the Li......-ions can diffuse in and out of the structure. The spinel structure of LiMn2O4 allows for a three dimensional Li-ion diffusion via tetrahedral and octahedral holes in the cubic close packed oxide structure. By using LiMn2O4 nanoparticles as a cathode material for Li-ion batteries instead of micronsized...

  14. Electronic Structure Studies and Photocatalytic Properties of Cubic Bi1.5ZnNb1.5O7

    Directory of Open Access Journals (Sweden)

    Ganchimeg Perenlei

    2015-01-01

    Full Text Available The photocatalytic ability of cubic Bi1.5ZnNb1.5O7 (BZN pyrochlore for the decolorization of an acid orange 7 (AO7 azo dye in aqueous solution under ultraviolet (UV irradiation has been investigated for the first time. BZN catalyst powders prepared using low temperature sol-gel and higher temperature solid-state methods have been evaluated and their reaction rates have been compared. The experimental band gap energy has been estimated from the optical absorption edge and has been used as reference for theoretical calculations. The electronic band structure of BZN has been investigated using first-principles density functional theory (DFT calculations for random, completely and partially ordered solid solutions of Zn cations in both the A and B sites of the pyrochlore structure. The nature of the orbitals in the valence band (VB and the conduction band (CB has been identified and the theoretical band gap energy has been discussed in terms of the DFT model approximations.

  15. Structural, elastic, and electronic properties of cubic perovskite BaHfO{sub 3} obtained from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Hongsheng [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China); Chang Aimin, E-mail: changam@ms.xjb.ac.c [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Wang Yunlan [Center for High Performance Computing, Northwestern Polytechnical University, Xi' an 710072 (China)

    2009-08-01

    We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO{sub 3} using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO{sub 3} is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C{sub 11}, C{sub 12}, and C{sub 44}), bulk modules B and its pressure derivatives B{sup '}, compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu,lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO{sub 3}. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and O atoms and the ionic bonds exist between the Ba atoms and HfO{sub 3} ionic groups in BaHfO{sub 3}.

  16. DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

    Directory of Open Access Journals (Sweden)

    M. Calvino

    2014-01-01

    Full Text Available A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC was performed using density functional theory (DFT and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase. Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H atoms and the others gradually replacing pairs of H atoms with oxygen (O atoms, fluorine (F atoms, and hydroxide (OH radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

  17. Black and green pigments based on chromium-cobalt spinels

    Energy Technology Data Exchange (ETDEWEB)

    Eliziario, Sayonara A., E-mail: sayonaraea@iq.unesp.br [Departamento de Fisico-Quimica, Instituto de Quimica, UNESP - Univ Estadual Paulista, Araraquara, SP (Brazil); Departamento de Quimica, CCEN, Universidade Federal da Paraiba, Campus I, Joao Pessoa, PB (Brazil); Andrade, Jeferson M. de [Departamento de Quimica, CCEN, Universidade Federal da Paraiba, Campus I, Joao Pessoa, PB (Brazil); Lima, Severino J.G. [Departamento de Engenharia Mecanica, CT, Universidade Federal da Paraiba, Campus I, Joao Pessoa, PB (Brazil); Paskocimas, Carlos A. [Universidade Federal do Rio Grande do Norte, CT, Natal, RN (Brazil); Soledade, Luiz E.B. [Departamento de Quimica, CCEN, Universidade Federal da Paraiba, Campus I, Joao Pessoa, PB (Brazil); Hammer, P.; Longo, E. [Departamento de Fisico-Quimica, Instituto de Quimica, UNESP - Univ Estadual Paulista, Araraquara, SP (Brazil); Souza, Antonio G.; Santos, Ieda M.G. [Departamento de Quimica, CCEN, Universidade Federal da Paraiba, Campus I, Joao Pessoa, PB (Brazil)

    2011-09-15

    Highlights: {yields} Co(Co{sub 2-x}Cr{sub x})O{sub 4} powders with different chromium concentrations (x = 0, 0.25 and 1) were prepared by the polymeric precursor method. {yields} Co(CoCr)O{sub 4} and Co(Co{sub 1.75}Cr{sub 0.25})O{sub 4} displayed a dark color and CoCr{sub 2}O{sub 4} was green. {yields} The colors were related to the different oxidation states of Cr and Co. {yields} Cobalt enrichment result in an increasing presence of Co(III) and a decrease amount of Cr(VI). - Abstract: Chromium and cobalt oxides are widely used in the manufacture of industrial pigments. In this work, the Co(Co{sub 2-x}Cr{sub x})O{sub 4} powders with different chromium concentrations (x = 0, 0.25 and 1) were synthesized by the polymeric precursor method, heat treatment between 600 and 1000 deg. C. These powders were characterized by X-ray diffraction, infrared spectroscopy, colorimetry, UV-vis absorption and X-ray photoelectron spectroscopies. Even with the addition of chromium, the XRD patterns revealed that all powders crystallize in a single spinel cubic structure. The spinels with higher cobalt amount, Co(CoCr)O{sub 4} and Co(Co{sub 1.75}Cr{sub 0.25})O{sub 4}, displayed a dark color, without the Co{sup 3+} reduction observed in Co{sub 3}O{sub 4} between 900 and 950 deg. C. The spinel with higher chromium amount, CoCr{sub 2}O{sub 4}, was green. The colors were directly related to the occupation of tetrahedral and octahedral sites by the chromophores, as well as to the different oxidation states of chromium and cobalt. The different optical band gap values estimated from UV-vis spectra suggested the existence of intermediary energy levels within the band gap. X-ray photoelectron spectroscopy confirmed an increasing presence of Co(III) and a decreasing amount of Cr(VI) with cobalt enrichment.

  18. First-principles study of the structural stability of cubic, tetragonal and hexagonal phases in Mn₃Z (Z=Ga, Sn and Ge) Heusler compounds.

    Science.gov (United States)

    Zhang, Delin; Yan, Binghai; Wu, Shu-Chun; Kübler, Jürgen; Kreiner, Guido; Parkin, Stuart S P; Felser, Claudia

    2013-05-22

    We investigate the structural stability and magnetic properties of the cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an important role as an intermediate state in the phase transition from the hexagonal to the tetragonal phases. Consequently, Mn3Ga and Mn3Ge behave differently from Mn3Sn, because the relative energies of the cubic and hexagonal phases are different. This result agrees with experimental observations for these three compounds. The weak ferromagnetism of the hexagonal phase and the perpendicular magnetocrystalline anisotropy of the tetragonal phase obtained in our calculations are also consistent with experiment.

  19. First-principles study of the structural stability of cubic, tetragonal and hexagonal phases in Mn3Z (Z=Ga, Sn and Ge) Heusler compounds

    Science.gov (United States)

    Zhang, Delin; Yan, Binghai; Wu, Shu-Chun; Kübler, Jürgen; Kreiner, Guido; Parkin, Stuart S. P.; Felser, Claudia

    2013-05-01

    We investigate the structural stability and magnetic properties of the cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an important role as an intermediate state in the phase transition from the hexagonal to the tetragonal phases. Consequently, Mn3Ga and Mn3Ge behave differently from Mn3Sn, because the relative energies of the cubic and hexagonal phases are different. This result agrees with experimental observations for these three compounds. The weak ferromagnetism of the hexagonal phase and the perpendicular magnetocrystalline anisotropy of the tetragonal phase obtained in our calculations are also consistent with experiment.

  20. Structural and electronic properties of cubic KNbO{sub 3} (0 0 1) surfaces: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Bingcheng [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Wang, Xiaohui, E-mail: wxh@mail.tsinghua.edu.cn [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Tian, Enke [School of Science, China University of Geosciences, Beijing 100083 (China); Li, Guowu [Crystal Structure Laboratory, National Laboratory of Mineral Materials, China University of Geosciences, Beijing 100083 (China); Li, Longtu [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

    2015-10-01

    Highlights: • To the best of our knowledge, the (0 0 1) surfaces of SrTiO{sub 3}, BaTiO{sub 3}, CaTiO{sub 3} and PbTiO{sub 3} have been extensively investigated, but few ab initio calculations of structural and electronic properties of cubic KNbO{sub 3} (0 0 1) surface are reported. • The surface energy for the KO terminated was 1.21 eV, higher than the calculated surface energy of 0.75 eV for NbO{sub 2} termination, revealing that it take much less energy to cleave on the NbO{sub 2} plane than on the KO plane. • Mulliken population showed a strong increase in the K−O chemical bonding on the top surface of the KO-terminated slab, while the Nb−O chemical bonding on the top surface of the NbO{sub 2}-terminated slab decreased by 50 me. • The bond populations for K−O were much smaller than that for Nb−O, indicating significant covalency for Nb−O bonding. - Abstract: We present the calculations of the cubic perovskite KNbO{sub 3} (0 0 1) surface with NbO{sub 2} and KO terminations within the first-principles density functional theory. The electronic structure, surface energy, and charge distribution for both termination are calculated. For the case of NbO{sub 2}-terminated surfaces, the largest atomic relaxation is in the first-layer atoms, while for KO terminations in the second-layer atoms. The surface energy for the KO terminated was 1.21 eV, higher than the calculated surface energy of 0.75 eV for NbO{sub 2} termination, revealing that it takes much less energy to cleave on NbO{sub 2} plane than on a KO plane. The band gaps for KO-terminated and NbO{sub 2}-terminated surface are 1.70 and 1.30 eV, respectively. Mulliken population analysis shows the strong increase in the K−O chemical bonding on the top surface of the KO-terminated slab and significant covalency for Nb−O bonding.

  1. Re4As6S3, a thio-spinel-related cluster system

    DEFF Research Database (Denmark)

    Besnard, Celine; Svensson, Christer; Ståhl, Kenny

    2003-01-01

    We have synthesized a new compound with formula Re4As6S3 and characterized its crystal structure by Rietveld powder diffraction methods. Re4As6S3 crystallizes in an face-centered cubic unit cell, space group F (4) over bar 3m (no. 216), with lattice constant a = 9.8608(1) Angstrom and Z = 4....... The rhenium atoms form tetrahedral clusters linked via tetrahedral arsenic clusters to produce an NaCl-type arrangement. The oxidation state of rhenium is IV and the number of electrons shared by the rhenium atoms in the cluster is 12. The structure is based on an ordered defect thio-spinel A((1-x))B(2)X(4......) where the B-type atoms form tetrahedral clusters....

  2. Structural and Optoelectronic Properties of Cubic CsPbF3 for Novel Applications

    Institute of Scientific and Technical Information of China (English)

    G. Murtaza; Iftikhar Ahmad; M. Maqbool; H. A. Rahnamaye Aliabad; A. Afaq

    2011-01-01

    Chemical bonding as well as structural, electronic and optical properties of CsPbF3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functional theory (DFT). The calculated lattice constant is found to be in good agreement with the experimental results. The electron density plots reveal strong ionic bonding in Cs-F and strong covalent bonding in Pb-F. The calculations show that the material is a direct and wide bandgap semiconductor with a fundamental gap at the R-symmetry point. Optical properties such as the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity and absorption coefficient are also calculated. Based on the calculated wide and direct bandgap, as well as other optical properties of the compound, it is predicted that CsPbF3 is suitable for optoelectronic devices and anti-reflecting coatings.%Chemical bonding as well as structural,electronic and optical properties of CsPbF3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functional theory (DFT).The calculated lattice constant is found to be in good agreement with the experimental results.The electron density plots reveal strong ionic bonding in Cs-F and strong covalent bonding in Pb-F.The calculations show that the material is a direct and wide bandgap semiconductor with a fundamental gap at the R-symmetry point.Optical properties such as the real and imaginary parts of the dielectric function,refractive index,extinction coefficient,reflectivity,optical conductivity and absorption coefficient are also calculated.Based on the calculated wide and direct bandgap,as well as other optical properties of the compound,it is predicted that CsPbF3 is suitable for optoelectronic devices and anti-reflecting coatings.Perovskites have gained high technological and fundamental importance

  3. Novel Cubic Magnetite Nanoparticle Synthesis Using Room Temperature Ionic Liquid

    Directory of Open Access Journals (Sweden)

    M. Sundrarajan

    2012-01-01

    Full Text Available Room Temperature Ionic liquids are relatively more useful in the synthesis of inorganic nanostructured materials because of their unique properties. To synthesize the iron oxide nanoparticle in simple precipitation method, a novel ionic liquid was used as the greener medium and stabilizing agent namely “1-n-butyl-3-methylimidazolium trifluoromethane sulfonate [BMIM][TfO]”. The crystallinity, chemical structure, morphology and magnetic properties of the synthesized magnetite nanoparticles have been characterized by using X-ray diffraction (XRD, Fourier Transform Infrared (FT-IR, Scanning electron microscopy (SEM, Atomic force microscopy(AFM, Transmission electron microscopy (TEM and Vibrating sample magnetometer (VSM studies. The XRD study is divulge that the synthesized magnetite nanoparticles have inverse spinel face centered cubic structure. The FT-IR vibration peaks show the formation of Fe3O4 nanoparticles, where the vibration peak for Fe-O is deliberately presence at 584 cm-1. The average particle size of the synthesized nanoparticles is found to be 35 nm. Homogeneously dispersed cubic shape with superstructure is found through SEM, AFM and TEM examination studies. The synthesized iron oxide nanoparticles have a high saturation magnetization value of 25 emu/g, which is very much useful for biomedical applications.

  4. Structural and electronic properties of V-doped cubic BN: A density functional theory study

    Science.gov (United States)

    Espitia R, Miguel J.; Díaz F, John H.; Rodríguez Martínez, Jairo Arbey

    2016-10-01

    The structural, electronic, and magnetic properties of c-BN compound doped with V atoms were calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B0.9375V0.0625N and B0.875V0.125N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 2.0 and 4.0 μβ per supercell, respectively. The main contribution to the magnetic moment comes from the V atom, with local moments of 1.61 μβ/V-atom. These compounds are good candidates for potential applications in spintronics and as spin injectors.

  5. Structural characterization and magnetic properties of the spinel compound CoIn{sub 0.5}Cr{sub 1.5}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, G.E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Sagredo, V. [Laboratorio de Magnetismo, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Bolzoni, F. [IMEM-CNR Institute, parco Area delle Scienze 37A, 4300 Fontanini, Parma (Italy)

    2008-02-15

    Single crystals of the magnetic semiconductor CoIn{sub 0.5}Cr{sub 1.5}S{sub 4}, belong to the system CoIn{sub (2-2X)}Cr{sub (2X)}S{sub 4} with x=0.75, was grown by the chemical transport method. X-ray powder diffraction characterization by the Rietveld method indicated that CoIn{sub 0.5}Cr{sub 1.5}S{sub 4} crystallizes in the space group Fd-3m, Z=8, with a=10.0700(6) A and V=1021.2(1) A{sup 3}, in a normal spinel structure. The temperature dependence of the DC magnetization suggests that the studied compound presents a ferromagnetic behavior with a Curie temperature T{sub c}=220 K. Sharp spin-glass like behavior was found also. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Structure of the body-centered cubic phase of lipid systems does not consist of indefinitely long straight rods

    OpenAIRE

    Luzzati, Vittorio; Tardieu, Annette; Gulik-Krzywicki, Tadeusz

    1981-01-01

    The observed intensities of the reflections from the body-centered cubic phase of lipid systems are shown to be incompatible with a recently reported model consisting of straight, indefinitely long rods.

  7. Dielectric behaviour of nano-crystalline spinel Ni0.2Ca0.8Fe2O4 and their nano-composite with polypyrrole

    Indian Academy of Sciences (India)

    Arun S Prasad; S N Dolia; P Predeep

    2011-12-01

    The spinel ferrite nano-particles of chemical composition Ni0.2Ca0.8Fe2O4 have been prepared by sol–gel method. Subsequently, the nanoparticles are encapsulated with the intrinsically conducting polymer shell of polypyrrole. The X-ray diffraction patterns confirm the single phase cubic spinel structure of the materials. To understand the dielectric properties of the materials, frequency-dependent dielectric measurement has been performed at 300 K in the range of 100 mHz to 2 MHz. On polymerization, both the dielectric strength as well the dielectric loss is significantly increased. Also, the dielectric conductivity, which arises from the electron hopping mechanism, is considerably increased on polymerization.

  8. Structural, dielectric and gas sensing behavior of Mn substituted spinel MFe{sub 2}O{sub 4} (M=Zn, Cu, Ni, and Co) ferrite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Ranjith Kumar, E., E-mail: ranjueaswar@gmail.com [Department of Physics, Dr. NGP Institute of Technology, Coimbatore 641048, Tamil Nadu (India); Siva Prasada Reddy, P.; Sarala Devi, G. [Inorganic and Physical Chemistry Division, Indian Institute Chemical Technology, Hyderabad 500607 (India); Sathiyaraj, S. [Department of Chemistry, Dr. NGP Institute of Technology, Coimbatore 641048, Tamil Nadu (India)

    2016-01-15

    Spinel ferrite (MnZnFe{sub 2}O{sub 4}, MnCuFe{sub 2}O{sub 4}, MnNiFe{sub 2}O{sub 4} and MnCoFe{sub 2}O{sub 4}) nanoparticles have been prepared by evaporation method. The annealing temperature plays an important role on changing particle size of the spinel ferrite nanoparticles was found out by X-ray diffraction and transmission electron microscopy. The role of manganese substitution in the spinel ferrite nanoparticles were also analyzed for different annealing temperature. The substitution of Mn also creates a vital change in dielectric properties have been measured in the frequency range of 100 kHz to 5 MHz. These spinel ferrites are decomposed to α-Fe{sub 2}O{sub 3} after annealing above 550 °C in air. Through the characterization of the prepared powder, the effect of annealing temperature, chemical composition and preparation technique on the microstructure, particle size and dielectric properties of the Mn substituted spinel ferrite nanoparticles are discussed. Furthermore, Conductance response of Mn substituted MFe{sub 2}O{sub 4} ferrite nanoparticles were measured by exposing the materials to reducing gas like liquefied petroleum gas (LPG). - Highlights: • The egg white support to achieve sample with shorter reaction time. • Manganese plays a significant role in sensor response. • Nature of the ferrites was affected with increasing annealing temperature.

  9. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    Energy Technology Data Exchange (ETDEWEB)

    Arghavani Nia, Borhan, E-mail: b.arghavani@gmail.com [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Sedighi, Matin [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Shahrokhi, Masoud [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Moradian, Rostam [Nano-Science and Nano-Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of); Computational Physics Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-1795, Tehran (Iran, Islamic Republic of)

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  10. A 3D oxalate-based network as a precursor for the CoMn₂O₄ spinel: synthesis and structural and magnetic studies.

    Science.gov (United States)

    Habjanič, Jelena; Jurić, Marijana; Popović, Jasminka; Molčanov, Krešimir; Pajić, Damir

    2014-09-15

    A novel heterometallic oxalate-based compound of the formula {[Co(bpy)3][Mn2(C2O4)3]·H2O}n (1; bpy = 2,2'-bipyridine) was synthesized and characterized by elemental analysis, IR spectroscopy, single-crystal X-ray diffraction (XRD), and magnetization measurement. The molecular structure of 1 is made of a three-dimensional (3D) anionic network, [Mn2(C2O4)3]n(2n-), and tris-chelated cations [Co(bpy)3](2+) occupying the vacancies of the framework. Splitting between the zero-field-cooled (ZFC) and field-cooled (FC) branches of susceptibility below the small peak at 13 K indicates magnetic ordering. Compound 1 was used as a single-source precursor for the formation of the mixed-metal oxide CoMn2O4. This conversion via thermal decomposition was explored by thermal analysis (TGA and DTA), IR spectroscopy, powder XRD, and magnetic susceptibility measurement. From refined structural parameters, it could be seen that the spinel obtained by the thermal treatment of 1 at 800 °C is characterized by the inversion parameter δ = 21%, and therefore the structural formula at room temperature can be written as (tet)[Co(0.79)Mn(0.21)](oct)[Co(0.105)Mn(0.895)]2O4. The temperature dependence of magnetization for CoMn2O4 points to at least three magnetic phases: the ferrimagnetic state is observed below 83 K, and up to 180 K blocking of the magnetic moments of nanocrystallites of 31 nm appears, transforming to paramagnetic-like behavior above 180 K. Microstructural characterization of the CoMn2O4 sample was carried out by means of XRD line-broadening analysis.

  11. Cubical sets and the topological topos

    DEFF Research Database (Denmark)

    Spitters, Bas

    2016-01-01

    Coquand's cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. This paper contributes to the understanding of this model. We make three contributions...... show that it can also be a target for cubical realization by showing that Coquand's cubical sets classify the geometric theory of flat distributive lattices. As a side result, we obtain a simplicial realization of a cubical set. 2. Using the internal `interval' in the topos of cubical sets, we...... construct a Moore path model of identity types. 3. We construct a premodel structure internally in the cubical type theory and hence on the fibrant objects in cubical sets....

  12. Recent developments in transparent spinel ceramic and composite windows

    Science.gov (United States)

    Bayya, Shyam; Villalobos, Guillermo; Kim, Woohong; Sanghera, Jas; Chin, Geoff; Hunt, Michael; Sadowski, Bryan; Miklos, Fritz; Aggarwal, Ishwar

    2013-09-01

    The U.S. Naval Research Laboratory has pioneered the development of sintering processes for making highly transparent optical ceramics. For example, we have demonstrated the fabrication of record low absorption loss spinel as an exit window for High Energy Laser systems and rare earth doped Y2O3 and Lu2O3 for solid-state ceramic lasers. We have also developed thick spinel windows for submarine photonic masts and predicted the performance of an imaging system using testing and modeling. More recently, we have developed a novel approach of hot pressing where a transparent ceramic is produced in the net shape without requiring post polishing. This technology will result in significant cost savings associated with polishing the final optical element. We are also developing motheye structures on spinel surface to provide rugged anti-reflective solutions. We had earlier identified a Barium GalloGermanate (BGG) glass with matching index and expansion coefficient to spinel. We had demonstrated fabrication of a laminated dome for the Joint Air to Ground Missile (JAGM) program and the technology was transitioned to industry. We have pushed this technology further by developing a BGG glass - spinel ceramic transparent micro-composite, which can be processed well below spinel sintering temperatures. To address the relatively lower strength of BGG glass compared with spinel, we developed an ion-exchange process and achieved strengths up to 450 MPa. This paper gives a summary of our recent findings.

  13. Temperature-Induced Phase Transition of In2O3 from a Rhombohedral Structure to a Body-Centered Cubic Structure

    Institute of Scientific and Technical Information of China (English)

    YANG Lin-Hong; DONG Hong-Xing; SUN Zheng; SUN Liao-Xin; SHEN Xue-Chu; CHEN Zhang-Hai

    2011-01-01

    @@ We report an experimental study on the temperature-induced phase transition of three-dimensional nanosheetbased flower-like microspheres(NBFMs)of In2O3.Using InOOH as precursor, rhombohedral-In2O3 NBFMs are fabricated.Temperature-induced phase transition of In2O3 NBFMs from a rhombohedral(rh) structure to a body-centered cubic(bcc) structure is examined by Raman spectroscopy and x-ray diffraction.The critical phase transition temperature is found to be about 500℃.Photoluminescence(PL)spectra of In2O3 are measured before annealing and after annealing at different temperatures.The PL spectral results provide further evidence for the phase transition, confirming the fabrication of bcc-In2O3 NBFMs via a simple annealing method.

  14. Magnetic domain structure in nanocrystalline Ni-Zn-Co spinel ferrite thin films using off-axis electron holography

    Science.gov (United States)

    Zhang, D.; Ray, N. M.; Petuskey, W. T.; Smith, D. J.; McCartney, M. R.

    2014-08-01

    We report a study of the magnetic domain structure of nanocrystalline thin films of nickel-zinc ferrite. The ferrite films were synthesized using aqueous spin-spray coating at low temperature (˜90 °C) and showed high complex permeability in the GHz range. Electron microscopy and microanalysis revealed that the films consisted of columnar grains with uniform chemical composition. Off-axis electron holography combined with magnetic force microscopy indicated a multi-grain domain structure with in-plane magnetization. The correlation between the magnetic domain morphology and crystal structure is briefly discussed.

  15. Local symmetry lowering in CdMn{sub 2}O{sub 4} spinel

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, G. N. P.; Lopes, A. M. L., E-mail: armandina.lima.lopes@cern.ch [CFNUL - Centro de Física Nuclear, Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003 Lisboa (Portugal); IFIMUP and IN-Institute of Nanoscience and Nanotechnology, Departamento de Física e Astronomia da Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto (Portugal); Teixeira, R.; Silva, M. R. [CFNUL - Centro de Física Nuclear, Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003 Lisboa (Portugal); Mendonça, T. M.; Araújo, J. P., E-mail: jearaujo@fc.up.pt [IFIMUP and IN-Institute of Nanoscience and Nanotechnology, Departamento de Física e Astronomia da Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto (Portugal); Correia, J. G. [C2TN, Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, Estrada Nacional 10, 2695-066 Bobadela LRS (Portugal)

    2014-12-14

    This work presents an atomic scale study of the electric field gradient (EFG) in the tetragonally distorted CdMn{sub 2}O{sub 4} spinel manganite. The EFG temperature dependence at the Cd and Mn sites was followed via perturbed angular correlation measurements with the {sup 111}In and {sup 111m}Cd probes, from 873 down to 12 K at Isolde-CERN. The results show that in the 12–600 K temperature range, a single Jahn-Teller distorted local phase exists. However above 100 K, a dynamic lattice distortion, evidenced by time dependent EFG fluctuations, sets in suggesting a structural instability. Above 600 K, a local MnO{sub 6} octahedra with relaxed Jahn-Teller distortions emerge and grow in the low temperature matrix, although no macroscopic tetragonal to cubic phase transition was observed.

  16. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

    Science.gov (United States)

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-01

    A density functional theory study of structural, electronical and optical properties of Ca3Sb2 compound in hexagonal and cubic phases is presented. In the exchange-correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca3Sb2 has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated.

  17. Structure, ac conductivity and complex impedance study of Co3O4 ...

    African Journals Online (AJOL)

    user

    structure of the single phased samples is cubic spinel phase with space .... The pre-sintered mixture was ground and pressed at 5 tons pressure into a disk of 13 mm ... heated at 2000C for 2 hours to make it little bit hard before placing the ...

  18. Cubic modification crystal structure of cesium neodymium tetrametaphosphates,. beta. -CsNd(POsub(3))sub(4) (CsNdP/sub 4/O/sub 12/)

    Energy Technology Data Exchange (ETDEWEB)

    Palkina, K.K.; Maksimova, S.I.; Chibiskova, N.T. (AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii)

    1981-01-01

    A complete X-ray structural investigation into ..beta..-CsNd (PO/sub 3/)/sub 4/ crystallites is presented. ..beta..-CsNd (PO/sub 3/)/sub 4/ is crystallized in the cubic crystal system; space group is 143 d; the parameters of the elementary cell are a=15.233 (3)A; Z=12, V=3535 4A/sup 3/, dsub(roent)=3.34 g/cm/sup 3/. Interatomic distances and valent angles of crystals are presented. It is shown that ..beta..- CsNd(NO/sub 3/)/sub 4/ noncentrosymmetric crystals are isotropic, as they belong to cubic crystal structure and must obviously combine simultaneously luminescent, optic non-linear and piezoelectric properties.

  19. First-principles study of the electronic structure of PbF{sub 2} in the cubic, orthorhombic, and hexagonal phases

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Huitian [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Orlando, Roberto [Dipartimento di Scienze e Tecnologie Avanzate, Universita del Piemonte Orientale, C. so Borsalino 54, I-15100 Alessandria (Italy); Blanco, Miguel A [Departamento de QuImica Fisica y Analitica, Universidad de Oviedo, 33006-Oviedo (Spain); Pandey, Ravindra [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States)

    2004-05-12

    The results of electronic structure calculations for PbF{sub 2} in ambient and high-pressure phases are reported here. We employ the linear combination of atomic orbital-density functional theory approximation using the CRYSTAL program package whose capabilities were expanded to include the so-called soft-core pseudopotentials with higher-order components (e.g. d, f, and g) of the angular momentum terms for heavier atoms in the periodic table. The band structure and density of states of the cubic, orthorhombic, and hexagonal phases were calculated. A direct band gap at X is predicted for the cubic phase, whereas an indirect band gap is predicted for the high-pressure phases. The density of states reveals hybridization features involving Pb s and F p orbitals in the upper valence band of PbF{sub 2}.

  20. SYNTHESIS AND MAGNETIC PROPERTIES OF Zn SPINEL CERAMICS

    Directory of Open Access Journals (Sweden)

    Huber Š.

    2013-06-01

    Full Text Available We present the synthesis and characterization of ZnTM2O4 spinels (where TM = Cr3+, Mn3+, Fe3+ and Co3+, which are possible impurity phases in TM-doped ZnO that represent a large family of diluted magnetic semiconductors (DMS. The aim of our study was to find a uniform technique simplifying the whole synthesis of zinc spinels and their magnetic characterization. The synthesis was carried out by a conventional ceramic route with one calcination and two sintering steps. The structure of the prepared samples was proofed by X-ray diffraction analysis and magnetic properties were studied using SQUID magnetometer. Excluding the cobalt spinel, all spinels were singe phase and showed antiferromagnetic behavior.

  1. Luminescence of divalent europium activated spinels synthesized by combustion and the enhanced afterglow by dysprosium incorporation

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Haoyi, E-mail: manofchina@gmail.com; Jin, Yahong

    2016-05-01

    Herein we report a luminescent phenomenon of Eu{sup 2+} in the spinel MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} samples which are successfully synthesized via a combustion method. The XRD shows cubic spinel structure is obtained from the prepared samples. The mean crystal sizes estimated from XRD data are 30 and 10 nm for MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} respectively, and the large grain particles are the agglomeration of crystallites. The Eu{sup 2+} ions show a blue emission at around 480 nm and an afterglow phenomenon is observed after the removal of excitation. The afterglow spectrum of MgAl{sub 2}O{sub 4}: Eu{sup 2+}, Dy{sup 3+} shows two emissions at 480 and 520 nm while only one at 480 nm is observed in ZnAl{sub 2}O{sub 4}: Eu{sup 2+}, Dy{sup 3+}. The afterglow intensity and the persisting duration can be substantially enhanced by the Dy{sup 3+} incorporation because the trapping ability of the electron traps is reinforced. This is confirmed by the TL curves of the samples.

  2. Synthesis of CoAl2O4 spinel with mesoporous structure by evaporation induced self-assembly method%蒸发诱导自组装法合成介孔铝酸钴尖晶石

    Institute of Scientific and Technical Information of China (English)

    田喜强; 董艳萍; 赵东江; 田军; 马松艳

    2012-01-01

    采用嵌段聚合物F127为表面活性剂,以硝酸铝和硝酸钴为无机先驱物,通过蒸发诱导自组装的方法合成了介孔结构的铝酸钴尖晶石.X射线衍射(XRD)表明样品具有单一的尖晶石型结构.利用氮气吸附-脱附比表面测定仪测得不同焙烧温度样品的比表面积和孔径,发现650℃焙烧的样品比表面积最大,为89.1 m2/ g,孔径为8.7 nm.通过紫外-可见光谱测定表明介孔铝酸钴样品为明亮的蓝色,在545、585、625 nm处有3重吸收峰.%Mesoporous CoAl2O4 spinel has been successfully synthesized by evaporation-induced self-assembly (EISA) method with aluminum nitrate and cobalt nitrate as inorganic precursors,triblock copolymer pluronic F-127 as surface active agent. X-ray diffraction (XRD) pattern showed that the sample was single-phase cubic material with the spineltype strac-ture.Specific surface area and porous size of the samples sintered under different temperatures were determined by nitrogen adsorptkm-desorption measurement.lt was found that the sample sintered under 650 X had the biggest surface area,and the surface area and pore size were 89.1 mVg and 7.8 nm,respectively/The CoA1204 spinel powders displayed bright blue color with a triple absorption peak around 545,585, and 625 nm by U V-visible spectrometer.

  3. Comparing the Pressure-Induced Structural Behavior of CuCr 2 O 4 and CuCr 2 Se 4 Spinels

    Energy Technology Data Exchange (ETDEWEB)

    Efthimiopoulos, I. [Department; Deutsches GeoForschungsZentrum (GFZ), Section 4.3,; Tsurkan, V. [Institute; Experimental; Loidl, A. [Experimental; Zhang, Dongzhou [Partnership; Wang, Y. [Department

    2017-07-20

    We have conducted high-pressure measurements on the CuCr2O4 and CuCr2Se4 spinels to unravel the structural systematics of these materials under compression. Our studies have revealed diverse structural behavior in these two compounds. In particular, CuCr2O4 retains its ambient-pressure I41/amd structure up to 50 GPa. Close inspection of the lattice and interatomic parameters reveals a compressibility change near 23 GPa, which is accompanied by an expansion of the apical Cr–O bond distances. We speculate that an outer Cr3+ 3d orbital reorientation might be at play in this system, manifesting as the change in compressibility at that pressure point. On the other hand, CuCr2Se4 undergoes a structural transformation from the starting Fd3¯m phase toward a monoclinic structure initiated at ~8 GPa and completed at ~20 GPa. This high-pressure behavior resembles that of ZnCr2Se4, and it appears that, unlike similar chalcogenide Cr spinels, steric effects take a leading role in this pressure-induced Fd3¯m → monoclinic transition. Close comparison of our results with the reported literature yields significant insights behind the pressure-induced structural systematics of this important family of materials, thus both allowing for the careful manipulation of the structural/physical properties of these systems by strain and promoting our understanding of similar pressure-induced effects in relevant systems.

  4. First principles study of the structural and electronic properties of double perovskite Ba2YTaO6 in cubic and tetragonal phases

    Science.gov (United States)

    Deluque Toro, C. E.; Rodríguez M., Jairo Arbey; Landínez Téllez, D. A.; Moreno Salazar, N. O.; Roa-Rojas, J.

    2014-12-01

    The Ba2YTaO6 double perovskite presents a transition from cubic (Fm-3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba2YTaO6 in space group Fm-3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba2YTaO6 (I4/m) phase is the most stable one. © 2013 Elsevier Science.

  5. Reply to “Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction”

    Energy Technology Data Exchange (ETDEWEB)

    Clemens, Oliver, E-mail: oliver.clemens@kit.edu [Technische Universität Darmstadt, Joint Research Laboratory Nanomaterials, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); Karlsruher Institut für Technologie, Institut für Nanotechnologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Berry, Frank J.; Wright, Adrian J. [School of Chemistry, The University of Birmingham, Birmingham B15 2TT (United Kingdom); Knight, Kevin S. [ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0QX (United Kingdom); Perez-Mato, J.M.; Igartua, J.M. [Departamentos de Física de la Materia Condensada y Física Aplicada II, Facultad de Ciencia y Tecnología, Universidad del País Vasco (UPV/EHU), Apdo. 644, 48080 Bilbao (Spain); Slater, Peter R. [School of Chemistry, The University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2015-03-15

    In this article we comment on the results published by Thompson et al. (, J. Solid State Chem. 219 (2014) 173–178) on the crystal structure of SrFeO{sub 2}F, who claim the compound to crystallize in the cubic space group Pm-3m. We give a more detailed explanation of the determination of our previously reported structural model with Imma symmetry (Clemens et al., J. Solid State Chem. 206 (2013) 158–169), with addition of variable temperature XRD measurements with high counting time to provide unambiguous evidence for the Imma model being correct for our sample. - Graphical abstract: The crystal structure of SrFeO{sub 2}F is discussed with regards to previous reports. - Highlights: • SrFeO{sub 2}F was synthesized by polymer based fluorination of SrFeO{sub 3}. • Evaluation of the diffraction data shows a pseudocubic cell metric. • Superstructure reflections at low d-spacings indicate deviation from cubic symmetry. • The phase transition temperature from orthorhombic to cubic was determined using variable temperature X-ray diffraction. • Results published by Thompson et al. are critically discussed with respect to those observations.

  6. First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1-x Mn x )2O4

    Science.gov (United States)

    Das, Debashish; Ghosh, Subhradip

    2017-02-01

    Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic \\text{CoC}{{\\text{r}}2}{{\\text{O}}4} indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in \\text{Co}{{≤ft(\\text{C}{{\\text{r}}1-x}\\text{M}{{\\text{n}}x}\\right)}2}{{\\text{O}}4} system and its consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides A{{≤ft({{B}1-x}{{C}x}\\right)}2}{{\\text{O}}4} in presence of

  7. Structure and magnetic properties of spinel-perovskite nanocomposite thin films on SrTiO3 (111) substrates

    Science.gov (United States)

    Kim, Dong Hun; Yang, Junho; Kim, Min Seok; Kim, Tae Cheol

    2016-09-01

    Epitaxial CoFe2O4-BiFeO3 nanocomposite thin films were synthesized on perovskite structured SrTiO3 (001) and (111) substrates by combinatorial pulsed laser deposition and characterized using scanning electron microscopy, x-ray diffraction, and vibrating sample magnetometer. Triangular BiFeO3 nanopillars were formed in a CoFe2O4 matrix on (111) oriented SrTiO3 substrates, while CoFe2O4 nanopillars with rectangular or square top surfaces grew in a BiFeO3 matrix on (001) substrates. The magnetic hysteresis loops of nanocomposites on (111) oriented SrTiO3 substrates showed isotropic properties due to the strain relaxation while those of films on SrTiO3 (001) substrates exhibited a strong out-of-plane anisotropy originated from shape and strain effects.

  8. Influence of Nb5+ Doping on Structure and Electrochemical Properties of Spinel Li1.02Mn2O4%Influence of Nb5+ Doping on Structure and Electrochemical Properties of Spinel Li1.02Mn2O4

    Institute of Scientific and Technical Information of China (English)

    Jianzhong Li; Yanwen Tian; Chaqing Xu

    2012-01-01

    The Li1.02NbxMn2-xO4 (x=0, 0.005, 0.01, 0.0:2, 0.04 and 0.1) materials were prepared by solid-state reaction method in which Li2CO3, electrolytic MnO2 and Nb2O5 were used as reactants. The influences of the Nb5+ doping on structure, morphology and electrochemical performance were systemically investigated by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), cyclic voltammetry (CV) and AC impedance. XRD test showed that the prepared samples had single spinel structure although there was impurity phase of LiNbO3 existing in Li1.02NbxMn2-xO4 phase after Nb5+ doping. The doped materials with Nb5+ had smaller lattice parameters and crystal volume compared with pristine Li1.02Mn2O4. The endurance of overcharge was largely improved. In addition, the small amount of Nb5+ doping could increase the material conductivity.

  9. AS Spinel toodab ja ehitab

    Index Scriptorium Estoniae

    1998-01-01

    1990. aastast tegutseb Eestis majade, suvilate, aiamajade, saunade jt. hoonete elementide komplektide valmistamisega AS Spinel. Märjamaal toodetakse freespuidust hoonete komplekte, Kõrvetagusel valmivad soojustatud puitkarkassil elemendid monteeritavate majade jaoks

  10. Effect of Precursor Mechanism on CO-NO Catalytic Reaction on Body-Centred Cubic Structure: Monte Carlo Simulation

    Institute of Scientific and Technical Information of China (English)

    A. U. Qaisrani; M. Khalid; M. K.Khan

    2005-01-01

    @@ The CO-NO catalytic reaction on body-centred cubic (bcc) lattice is studied by Monte Carlo simulation. The simple Langmuir-Hinshelwood (LH) mechanism yields a steady reactive window, which is separated by continuous and discontinuous irreversible phase transitions. The effect of precursor mechanism on the phase diagram of the system is also studied. According to this mechanism, the precursor motion of CO molecules is considered only on the surface of bcc lattice. Some interesting observations are reported.

  11. Development and Application of Spinel and High—alumina/Spinel Castables

    Institute of Scientific and Technical Information of China (English)

    YANGDean; CHENGGuoxiang; 等

    1998-01-01

    The development and application of domestic spinel and high-alumian/spinel(including corun-dum/spinel and calcined-bauxite/spinel) castables were disucssed in this paper,It expounded the tech-nical characters and virtues of high grade and medi-um grade spinel and the importance of the develop-met and successful application of calcined-bauxite/spinel castalbes.Because of the technical and eco-nomical feasibility,the developement and application of spinel and high-alumina/spinel castables,in which domestic refractory workers play an important role ,have been flurishing.

  12. Spinel electrodes from the Li-Mn-O system for rechargeable lithium battery applications

    Energy Technology Data Exchange (ETDEWEB)

    Thackeray, M.M.; de Kock, A.; Rossouw, M.H.; Liles, D. (Div. of Materials Science and Technology, CSIR, Pretoria 0001 (ZA)); Bittihn, R.; Hoge, D. (VARTA Batterie AG Research Center, D-6233 Kelkheim (DE))

    1992-02-01

    The electrochemical and structural properties of spinel phases in the Li-Mn-O system are discussed as insertion electrodes for rechargeable lithium batteries. In this paper the performance of button-type cells containing electrodes from the Li{sub 2}O yMnO{sub 2} system, e.g., the stoichiometric spinel Li{sub 4}Mn{sup 5}O{sub 12}(y = 2.5) and the defect spinel Li{sub 2}Mn{sub 4}O{sub 9}(y = 4.0), is highlighted and compared with a cell containing a standard LiMn{sub 2}O{sub 4} spinel electrode.

  13. Determination of the structure of the cubic phase in high-ZrO{sub 2}Y{sub 2}O{sub 2}-ZrO{sub 2} alloys by CBED

    Energy Technology Data Exchange (ETDEWEB)

    McClellan, K.J.; Xiao, S.Q.; Lagerlof, K.P.D.; Heuer, A.H. [Case Western Reserve Univ., Cleveland, OH (United States)

    1993-06-20

    Convergent beam electron diffraction (CBED) was used to determine the space group of 9.9 and 18 mol% Y{sub 2}O{sub 3}-stabilized cubic ZrO{sub 2} (Y-CSZ) single crystals. The result (P43m space group) is different from the known tetragonal structure (P4{sub 2}/nmc space group) present in lower solute (3.2 mol% Y{sub 2}O{sub 3}) alloys, and the cubic structure (space group Fm3m) traditionally assumed for cubic ZrO{sub 2}. The oxygen sublattice of the cubic structure is distorted from Fm3m, relative to the cation sublattice, by displacements along the <111> directions. Computer simulations of the CBED patterns agree with experiment and suggest an anion displacement of {approximately}0.3 {Angstrom} from the (1/4,1/4,1/4) positions of the ideal fluorite structure.

  14. The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

    Science.gov (United States)

    Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

    2015-11-01

    Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

  15. Polyethylene glycol coated CoFe{sub 2}O{sub 4} nanoparticles: A potential spinel ferrite for biomedical applications

    Energy Technology Data Exchange (ETDEWEB)

    Humbe, Ashok V.; Birajdar, Shankar D.; Jadhav, K. M., E-mail: drjadhavkm@gmail.com [Department of Physics, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad, (M. S.) (India); Bhandari, J. M. [Department of Physics, Gandhi College, Kada, Ashti, Beed, (M. S.) (India); Waghule, N. N. [Department of Physics, Bhagwan Mahavidyalay, Ashti, Beed, (M. S.) (India); Bhagwat, V. R. [Institute of Shipbuilding Technology, Bogda-Vasco, Goa (India)

    2015-06-24

    The structural and magnetic properties of the polyethylene glycol (PEG) coated cobalt spinel ferrite (CoFe{sub 2}O{sub 4}) nanoparticles have been reported in the present study. CoFe{sub 2}O{sub 4} nanoparticles were prepared by sol-gel auto-combustion method using citric acid + ethylene glycol as a fuel. The prepared powder of cobalt ferrite nanoparticles was annealed at 600°C for 6h and used for further study. The structural characterization of CoFe{sub 2}O{sub 4} nanoparticles were carried out by X-ray diffraction technique. The X-ray analysis confirmed the formation of single phase cubic spinel structure. The crystallite size, Lattice constant and X-ray density of the PEG coated CoFe{sub 2}O{sub 4} nanoparticles were calculated by using XRD data. The presence of PEG on CoFe{sub 2}O{sub 4} nanoparticles and reduced agglomeration in the CoFe{sub 2}O{sub 4} nanoparticles were revealed by SEM studies. The magnetic properties were studied by pulse field hysteresis loop tracer technique at a room temperature. The magnetic parameters such as saturation magnetization, remanence magnetization, coercivity etc have been obtained. These magnetic parameters were get decreased by PEG coating.

  16. Spinel LiMn2O4 nanorods as lithium ion battery cathodes.

    Science.gov (United States)

    Kim, Do Kyung; Muralidharan, P; Lee, Hyun-Wook; Ruffo, Riccardo; Yang, Yuan; Chan, Candace K; Peng, Hailin; Huggins, Robert A; Cui, Yi

    2008-11-01

    Spinel LiMn2O4 is a low-cost, environmentally friendly, and highly abundant material for Li-ion battery cathodes. Here, we report the hydrothermal synthesis of single-crystalline beta-MnO2 nanorods and their chemical conversion into free-standing single-crystalline LiMn2O4 nanorods using a simple solid-state reaction. The LiMn2O4 nanorods have an average diameter of 130 nm and length of 1.2 microm. Galvanostatic battery testing showed that LiMn2O4 nanorods have a high charge storage capacity at high power rates compared with commercially available powders. More than 85% of the initial charge storage capacity was maintained for over 100 cycles. The structural transformation studies showed that the Li ions intercalated into the cubic phase of the LiMn2O4 with a small change of lattice parameter, followed by the coexistence of two nearly identical cubic phases in the potential range of 3.5 to 4.3 V.

  17. Spinel LiMn 2 O 4 Nanorods as Lithium Ion Battery Cathodes

    KAUST Repository

    Kim, Do Kyung

    2008-11-12

    Spinel LiMn 2O 4 is a low-cost, environmentally friendly, and highly abundant material for Li-ion battery cathodes. Here, we report the hydrothermal synthesis of single-crystalline β-MnO 2 nanorods and their chemical conversion into free-standing single-crystalline LiMn 2O 4 nanorods using a simple solid-state reaction. The LiMn 2O 4 nanorods have an average diameter of 130 nm and length of 1.2 μm. Galvanostatic battery testing showed that LiMn 2O 4 nanorods have a high charge storage capacity at high power rates compared with commercially available powders. More than 85% of the initial charge storage capacity was maintained for over 100 cycles. The structural transformation studies showed that the Li ions intercalated into the cubic phase of the LiMn 2O 4 with a small change of lattice parameter, followed by the coexistence of two nearly identical cubic phases in the potential range of 3.5 to 4.3V. © 2008 American Chemical Society.

  18. NiCo2O4 spinel/ordered mesoporous carbons as noble-metal free electrocatalysts for oxygen reduction reaction and the influence of structure of catalyst support on the electrochemical activity of NiCo2O4

    Science.gov (United States)

    Bo, Xiangjie; Zhang, Yufan; Li, Mian; Nsabimana, Anaclet; Guo, Liping

    2015-08-01

    Three ordered mesoporous carbons (OMCs) with different structures are used as catalyst supports for growth of NiCo2O4 spinel. The high surface area of OMCs provides more active sites to adsorb metal precursors. The porous structure confines the growth of NiCo2O4 and supplies more efficient transport passage for reactant molecules to access the active sites. Due to the structural characteristics of OMCs and catalytic properties of NiCo2O4, NiCo2O4/OMCs composites are highly active, cheap, and selective noble metal-free electrocatalysts for the oxygen reduction reaction (ORR) in alkaline solution. The electrochemical activity of NiCo2O4 supported on three OMCs with different structures, surface areas, pore sizes, pore volumes, and defective sites is studied. NiCo2O4/OMCs composites may be further used as efficient and inexpensive noble metal-free ORR catalysts in alkaline solution.

  19. Structural,Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect

    Institute of Scientific and Technical Information of China (English)

    SHI Li-Wei; DUAN Yi-Feng; YANG Xian-Qing; QIN Li-Xia

    2010-01-01

    @@ Using the plane-wave pesudopotential(PWPP)method within the generalized gradient approximation(GGA),we investigate the hydrostatic pressure induced effect on the structural,electronic and elastic properties of cubic perovskites SrSnO3 and SrZrO3.The pressure dependence of the lattice constants,some indirect and direct band gaps,the upper valence bandwidths,the elastic stiffness constants and the aggregate elastic moduli,as well as the Debye temperature are investigated.Our calculated ground-state results are in good agreement with the available experimental and theoretical data.

  20. Anisotropic cubic curvature couplings

    CERN Document Server

    Bailey, Quentin G

    2016-01-01

    To complement recent work on tests of spacetime symmetry in gravity, cubic curvature couplings are studied using an effective field theory description of spacetime-symmetry breaking. The associated mass dimension 8 coefficients for Lorentz violation studied do not result in any linearized gravity modifications and instead are revealed in the first nonlinear terms in an expansion of spacetime around a flat background. We consider effects on gravitational radiation through the energy loss of a binary system and we study two-body orbital perturbations using the post-Newtonian metric. Some effects depend on the internal structure of the source and test bodies, thereby breaking the Weak Equivalence Principle for self-gravitating bodies. These coefficients can be measured in solar-system tests, while binary-pulsar systems and short-range gravity tests are particularly sensitive.

  1. A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3

    Science.gov (United States)

    Olsson, Emilia; Aparicio-Anglès, Xavier; de Leeuw, Nora H.

    2016-12-01

    SmCoO3 is a perovskite material that has gained attention as a potential substitute for La1-xSrxMnO3-d as a solid oxide fuel cell cathode. However, a number of properties have remained unknown due to the complexity of the material. For example, we know from experimental evidence that this perovskite exists in two different crystal structures, cubic and orthorhombic, and that the cobalt ion changes its spin state at high temperatures, leading to a semiconductor-to-metal transition. However, little is known about the precise magnetic structure that causes the metallic behavior or the spin state of the Co centers at high temperature. Here, we therefore present a systematic DFT+U study of the magnetic properties of SmCoO3 in order to determine what magnetic ordering is the one exhibited by the metallic phase at different temperatures. Similarly, mechanical properties are difficult to measure experimentally, which is why there is a lack of data for the two different phases of SmCoO3. Taking advantage of our DFT calculations, we have determined the mechanical properties from our calculated elastic constants, finding that both polymorphs exhibit similar ductility and brittleness, but that the cubic structure is harder than the orthorhombic phase.

  2. Cation disorder in high-dose, neutron-irradiated spinel

    Energy Technology Data Exchange (ETDEWEB)

    Sickafus, K.E.; Larson, A.C.; Yu, N. [Los Alamos National Lab., CA (United States)] [and others

    1995-04-01

    The objective of this effort is to determine whether MgAl{sub 2}O{sub 4} spinel is a suitable ceramic for fusion applications. The crystal structures of MgAl{sub 2}O{sub 4} spinel single crystals irradiated to high neutron fluences [>5{times}10{sup 26} n/m{sup 2} (E{sub n}>0.1 MeV)] were examined by neutron diffraction. Crystal structure refinement of the highese dose sample indicated that the average scattering strength of the tetrahedral crystal sites decreased by {approx}20% while increasing by {approx}8% on octahedral sites.

  3. Effects of Zn doping on the A-Site antiferromagnet spinel CuRh2O4

    Science.gov (United States)

    Zakjevskii, Alexander; Reig-I-Plessis, Dalmau; Thaler, Alexander; Huq, Ashfia; MacDougall, Gregory

    A major recent focus of the correlated electron community has been the investigation of 4d and 5d transition metal oxides, which are predicted to have novel phases arising from relativistic spin-orbit coupling. We have recently synthesized and characterized several compounds of the doped spinel series Cu1-xZnxRh2O4. The parent compound is a normal spinel which undergoes a cubic-tetragonal structural phase transition at T ~850K, and further undergoes a suspected antiferromagnetic transition at TN=22K. We have performed powder x-ray and neutron diffraction, and bulk magnetization measurements on members of the Zn-doping series. Magnetization measurements clearly indicate a monotonic suppression of the Néel temperature with increasing Zn content, to a quantum critical point at x ≅0.42. X-ray results indicate a change in structure occurring near the same doping. We will present these data and discuss the results within the context of exotic predictions in the literature. Lastly, we will discuss our recent neutron powder diffraction measurements and insights gleaned about the local spin state. This work was sponsored by the National Science Foundation, under Grant Number DMR14-55264.

  4. Average and equilibrium structures of methyl flouride studied by electron diffraction. A joint analysis with rotational constants and cubic force constants

    Science.gov (United States)

    Egawa, Toru; Yamamoto, Satoshi; Nakata, Munetaka; Kuchitsu, Kozo

    1987-02-01

    Electron diffraction intensity of methyl fluoride was measured and analyzed jointly with the rotational constants, Ao and Bo, of the normal species. The following structure was derived: rg(CF) = 1.391(1) Å, rg(CH) = 1.108(1) Å and β z(FCH) = 108.7(2)°, where the numbers in parentheses represent estimated limits of error. The effective anharmonic constants were derived using the rotational constants and the l-type doubling constants; the cubic force constants calculated by Kondo using a 6-311G** (MP2) basis set were also incorporated in the analysis. The following equilibrium structure was derived from the rz structure and the effective anharmonic constants: re(CF) = 1.383(1) Å, re(CH) = 1.086(2) Å and β e(FCH) = 108.8(3)°.

  5. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1992-06-01

    AD-A253 331 Semiannual Report Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication...Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using...34 substrates, such as using a graded AlxGal-xN solid solution as a buffer layer. E. Conclusion We have shown that in the use of our modified gas source MBE

  6. Structural relaxation and colour in the spinel-magnesiochromite (MgAl2O4-MgCr2O4) and gahnite-zincochromite (ZnAl2O4-ZnCr2O4) solid solution series

    Science.gov (United States)

    Hålenius, U.; Andreozzi, G. B.; Skogby, H.

    2009-04-01

    Recent studies on binary mineral solid solution series utilising synchrotron based x-ray absorption spectroscopies have indicated strong structural relaxation. For instance, it has been suggested that the real Cr-O bond distances remain nearly constant (relaxation parameter (ɛ) of 0.85, where ɛ=1 equals full relaxation) over the entire compositional range of the MgAl2O4-MgCr2O4 series (Juhin et al. 2007). In the present study we have measured room temperature optical absorption spectra of synthetic single crystals of the ZnAl2-2xCr2xO4 (0.03?x?1) and MgAl2-2xCr2xO4(0.02?x?1) series with the aim to explore the real architecture of the structure and in particular the Cr-O distance as function of composition. Our crystals were synthesized by means of flux-growth methods under atmospheric pressure and temperature profiles resulting in an estimated cation ordering temperature of ca 850 °C. Crystals close to the spinel (sensu stricto) and gahnite end-member compositions were faintly red in colour. With increasing Cr-content the crystals become more intensely red-coloured and at the higher Cr-contents there is a distinct shift towards a dark greenish colouration. These colour changes are reflected in the measured optical spectra by the position and intensity of the two spin-allowed electronic d-d transitions in octahedrally coordinated Cr3+ at ca 18000 (4A2g -4T2g (4F) transition) and 25000 cm-1(4A2g -4T1g (4F) transition). The energy of the first transition (?1-band) is ca 1200 cm-1 lower in magnesiochromite than in weakly Cr-doped spinel (x=0.02) and ca 1400 cm-1 lower in zincochromite than in gahnite with the lowest Cr-content (x=0.03). Concomitantly the energy of the second transition (?2-band) decreases with increasing Cr-content in both series by ca. 1800 cm-1. From the position of the ?1-band, a decrease in crystal field splitting, 10Dq, for six-coordinated Cr3+ with increasing Cr-content in the MgAl2-2xCr2xO4 and ZnAl2-2xCr2xO4 series of 6.5 and 7

  7. Elastic stability of high dose neutron irradiated spinel

    Energy Technology Data Exchange (ETDEWEB)

    Li, Z.; Chan, S.K. [Argonne National Lab., Chicago, IL (United States); Garner, F.A. [Pacific Northwest Lab., Richland, WA (United States)] [and others

    1995-04-01

    The objective of this effort is to identify ceramic materials that are suitable for fusion reactor applications. Elastic constants (C{sub 11}, C{sub 12}, and C{sub 44}) of spinel (MgAl{sub 2}O{sub 4}) single crystals irradiated to very high neutron fluences have geen measured by an ultrasonic technique. Although results of a neutron diffraction study show that cation occupation sites are significantly changed in the irradiated samples, no measurable differences occurred in their elastic properties. In order to understand such behavior, the elastic properties of a variety of materials with either normal or inverse spinel structures were studied. The cation valence and cation distribution appear to have little influence on the elastic properties of spinel materials.

  8. First-principles calculation of the structural, electronic, and magnetic properties of cubic perovskite RbXF3 (X = Mn, V, Co, Fe)

    Science.gov (United States)

    rehman Hashmi, Muhammad Raza ur; Zafar, Muhammad; Shakil, M.; Sattar, Atif; Ahmed, Shabbir; Ahmad, S. A.

    2016-11-01

    First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction (GGA+U) within the framework of spin polarized density functional theory (DFT+U) are used to study the structural, electronic, and magnetic properties of cubic perovskite compounds RbXF3 (X = Mn, V, Co, and Fe). It is found that the calculated structural parameters, i.e., lattice constant, bulk modulus, and its pressure derivative are in good agreement with the previous results. Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3. Cohesive energies and the magnetic moments of RbXF3 have also been calculated. The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3, making these materials suitable for spintronic applications.

  9. Visible light driven photocatalytic degradation of rhodamine B using Mg doped cobalt ferrite spinel nanoparticles synthesized by microwave combustion method

    Science.gov (United States)

    Sundararajan, M.; John Kennedy, L.; Nithya, P.; Judith Vijaya, J.; Bououdina, M.

    2017-09-01

    Co1-xMgxFe2O4 (0≤x≤0.5) spinel nanoparticles were synthesized by a simple microwave combustion method. The characterization of the samples were performed using X-ray diffraction (XRD) analysis, scanning electron (SEM) microscopy, energy dispersive X-ray (EDX) analysis, UV-visible and diffuse reflectance (DRS) spectroscopy, photoluminescence (PL) spectroscopy, Fourier transformed infrared (FT-IR) spectroscopy and vibrating sample magnetometry (VSM) analysis. The XRD patterns indicate the formation of cubic inverse spinel structure. The calculated average crystallite size using Debye Scherrer's equation is found to be around 46-38 nm. The morphology of spinel nanoparticles was observed from SEM images and the elemental mapping of magnesium doped cobalt ferrite was obtained by using energy dispersive X-ray technique. Optical studies were carried out for the deeper understanding of the conduction band (CB) and valence band (VB) edges of the synthesized nanoparticles. The intrinsic stretching vibrations of Fe3+-O2- in tetrahedral sites leads to the appearance of IR band at around 573 cm-1. The magnetic properties such as remanence magnetization (Mr), coercivity (Hc) and saturation magnetization (Ms) were calculated from the hysteresis curves. The maximum photocatalytic degradation efficiency for Co0.6Mg0.4Fe2O4 is around (99.5%) when compared to that of CoFe2O4 whose efficiency is around (73.0%). The improvement in photocatalytic degradation efficiency is due to the effective separation and prevention of electron-hole pair recombination. The R2 values for the first order rate kinetics are found to be better than R2 values for the second order rate kinetics and this proves that photocatalytic degradation of RhB dye follows first order kinetics. The probable mechanism for the photocatalytic degradation of RhB dye is proposed.

  10. Optical, structural and fluorescence properties of nanocrystalline cubic or monoclinic Eu:Lu{sub 2}O{sub 3} films prepared by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Martinet, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)]. E-mail: martinet@pcml.univ-lyon1.fr; Pillonnet, A. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France); Lancok, J. [Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic); Garapon, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)

    2007-10-15

    Eu{sup 3+}-doped lutetium oxide (Eu:Lu{sub 2}O{sub 3}) nanocrystalline films were grown on fused-silica substrates by pulsed laser deposition. Depending on deposition conditions (oxygen pressure, temperature and laser energy), the structure of the films changed from amorphous to crystalline and the cubic or monoclinic phases were obtained with varying preferential orientation and crystallite size. The monoclinic phase could be prepared for the first time at temperatures as low as 240 deg. C and in a narrow range of parameters. Although this phase has been previously reported for powder samples, it occurs only for high pressures and high temperatures preparation conditions. The refractive indices were measured by m-lines spectroscopy for both crystalline phases and their dispersion curve fitted by the Sellmeier expression. The specific Eu{sup 3+} fluorescence properties of the different phases, monoclinic and cubic, were registered and show modifications due to the disorder induced by the nanometric size of the crystallites, emphasised in particular by quasi-selective excitation in the charge transfer band.

  11. Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure

    Science.gov (United States)

    El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, A.; Ahuja, R.; Dujardin, F.

    2017-02-01

    The surface shell exchange coupling effect on the magnetic properties (surface shell, core, total longitudinal and total transverse magnetizations, susceptibility, phase diagram and hysteresis loops) of a transverse spin-1/2 Ising cubic nanowire is investigated, in the present work, by employing the effective-field theory based on the probability distribution technique with correlations, for both ferro- and antiferromagnetic cases. We have found that this parameter has a strong effect on the magnetic properties in both cases. In the ferromagnetic case, the total longitudinal magnetization curves display Q- and S-type behaviors and the hysteresis loop has just one loop, whereas in the antiferromagnetic case, the N-type behavior, in which one compensation temperature appears below the critical temperature, exists in the total longitudinal magnetization curve versus reduced temperature, and triple hysteresis loops are found. The effect of applied field is also investigated on the total longitudinal magnetization for the both cases, and we have found that a large applied field value can overcome the antiferromagnetic coupling leading to a ferromagnetic-like behavior.

  12. Effect of Surface Modification on Nano-Structured LiNi(0.5)Mn(1.5)O4 Spinel Materials.

    Science.gov (United States)

    Cho, Hyung-Man; Chen, Michael Vincent; MacRae, Alex C; Meng, Ying Shirley

    2015-08-05

    Fine-tuning of particle size and morphology has been shown to result in differential material performance in the area of secondary lithium-ion batteries. For instance, reduction of particle size to the nanoregime typically leads to better transport of electrochemically active species by increasing the amount of reaction sites as a result of higher electrode surface area. The spinel-phase oxide LiNi0.5Mn1.5O4 (LNMO), was prepared using a sol-gel based template synthesis to yield nanowire morphology without any additional binders or electronic conducting agents. Therefore, proper experimentation of the nanosize effect can be achieved in this study. The spinel phase LMNO is a high energy electrode material currently being explored for use in lithium-ion batteries, with a specific capacity of 146 mAh/g and high-voltage plateau at ∼4.7 V (vs Li/Li(+)). However, research has shown that extensive electrolyte decomposition and the formation of a surface passivation layer results when LMNO is implemented as a cathode in electrochemical cells. As a result of the high surface area associated with nanosized particles, manganese ion dissolution results in capacity fading over prolonged cycling. In order to prevent these detrimental effects without compromising electrochemical performance, various coating methods have been explored. In this work, TiO2 and Al2O3 thin films were deposited using atomic layer deposition (ALD) on the surface of LNMO particles. This resulted in effective surface protection by prevention of electrolyte side reactions and a sharp reduction in resistance at the electrode/electrolyte interface region.

  13. Hardness and thermal stability of cubic silicon nitride

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Kragh, Flemming; Frost, D. J.

    2001-01-01

    The hardness and thermal stability of cubic spinel silicon nitride (c-Si3N4), synthesized under high-pressure and high-temperature conditions, have been studied by microindentation measurements, and x-ray powder diffraction and scanning electron microscopy, respectively The phase at ambient...... temperature has an average hardness of 35.31 GPa, slightly larger than SiO2 stishovite, which is often referred to as the third hardest material after diamond and cubic boron nitride. The cubic phase is stable up to 1673 K in air. At 1873 K, alpha -and beta -Si3N4 phases are observed, indicating a phase...... transformation sequence of c-to-alpha -to-beta -Si3N4 phases....

  14. Cubic Subalgebras and Cubic Closed Ideals of B-algebras

    Directory of Open Access Journals (Sweden)

    Tapan Senapati

    2015-06-01

    Full Text Available In this paper, the concept of cubic set to subalgebras, ideals and closed ideals of B-algebras are introduced. Relations among cubic subalgebras with cubic ideals and cubic closed ideals of B-algebras investigated. The homomorphic image and inverse image of cubic subalgebras, ideals are studied and some related properties are investigated. Also, the product of cubic B-algebras are investigated.

  15. β-Mn-type Co(8+x)Zn(12-x) as a defect cubic Laves phase: site preferences, magnetism, and electronic structure.

    Science.gov (United States)

    Xie, Weiwei; Thimmaiah, Srinivasa; Lamsal, Jagat; Liu, Jing; Heitmann, Thomas W; Quirinale, Dante; Goldman, Alan I; Pecharsky, Vitalij; Miller, Gordon J

    2013-08-19

    The results of crystallographic analysis, magnetic characterization, and theoretical assessment of β-Mn-type Co-Zn intermetallics prepared using high-temperature methods are presented. These β-Mn Co-Zn phases crystallize in the space group P4(1)32 [Pearson symbol cP20; a = 6.3555(7)-6.3220(7)], and their stoichiometry may be expressed as Co(8+x)Zn(12-x) [1.7(2) phase with a Curie temperature of ∼420 K. Neutron powder diffraction and electronic structure calculations using the local spin density approximation indicate that the spontaneous magnetization of this phase arises exclusively from local moments at the Co atoms. Inspection of the atomic arrangements of Co(8+x)Zn(12-x) reveals that the β-Mn aristotype may be derived from an ordered defect, cubic Laves phase (MgCu2-type) structure. Structural optimization procedures using the Vienna ab initio simulation package (VASP) and starting from the undistorted, defect Laves phase structure achieved energy minimization at the observed β-Mn structure type, a result that offers greater insight into the β-Mn structure type and establishes a closer relationship with the corresponding α-Mn structure (cI58).

  16. Low temperature synthesis of magnesium oxide and spinel powders by a sol-gel process

    Directory of Open Access Journals (Sweden)

    Li-Zhai Pei

    2010-09-01

    Full Text Available Magnesium oxide and magnesium aluminate (MgAl2O4 spinel (MAS powders have been synthesized by a simple aqueous sol-gel process using citrate polymeric precursors derived from magnesium chloride, aluminium nitrate and citrate. The thermal decomposition of the precursors and subsequent formation of cubic MgO and MAS were investigated by X-ray diffraction (XRD, scanning electron microscopy (SEM, thermogravimetry-differential scanning calorimetry (TG-DSC and Fourier transform infrared spectra (FTIR. The single phase cubic MgO powder and MAS powder form after heat treatment at 800 and 1200 °C, respectively. The particle size of the MgO and MAS powders is about 100 nm and several micrometers, respectively. Ball milling eliminates the size of MgO and MgAl2O4 spinel powders by decreasing the conglomeration of the powders.

  17. First-principles calculations on the structural and electronic properties of cubic KCaF3 and NaCaF3 (001) surfaces

    Science.gov (United States)

    Yang, Kun; He, Yanqing; Cheng, Yi; Che, Li; Yao, Li

    2017-03-01

    First-principles density functional theory (DFT) calculations have been used to investigate the structural and electronic properties of the cubic KCaF3 and NaCaF3 (001) surfaces with MF (M = K or Na) and CaF2 terminations. For both KCaF3 and NaCaF3 (001) surfaces, the MF termination has stronger surface rumpling than the CaF2 termination. All the computed band gaps for the KCaF3 and NaCaF3 (001) surfaces are smaller than those of the bulks. Furthermore, separated bands that originate from surface layer F p states are introduced at the top of the valance band of MF-terminated surfaces, indicating the emergence of the surface states. The calculated surface energies show that the MF-terminated surface is energetically more favorable than the CaF2-terminated surface.

  18. Global Existence and Convergence of Solutions to a Cross-Diffusion Cubic Predator-Prey System with Stage Structure for the Prey

    Directory of Open Access Journals (Sweden)

    Shengmao Fu

    2010-01-01

    Full Text Available We study a cubic predator-prey system with stage structure for the prey. This system is a generalization of the two-species Lotka-Volterra predator-prey model. Firstly, we consider the asymptotical stability of equilibrium points to the system of ordinary differential equations type. Then, the global existence of solutions and the stability of equilibrium points to the system of weakly coupled reaction-diffusion type are discussed. Finally, the existence of nonnegative classical global solutions to the system of strongly coupled reaction-diffusion type is investigated when the space dimension is less than 6, and the global asymptotic stability of unique positive equilibrium point of the system is proved by constructing Lyapunov functions.

  19. Low temperature synthesis of magnesium oxide and spinel powders by a sol-gel process

    OpenAIRE

    Li-Zhai Pei; Wan-Yun Yin; Ji-Fen Wang; Jun Chen; Chuan-Gang Fan; Qian-Feng Zhang

    2010-01-01

    Magnesium oxide and magnesium aluminate (MgAl2O4) spinel (MAS) powders have been synthesized by a simple aqueous sol-gel process using citrate polymeric precursors derived from magnesium chloride, aluminium nitrate and citrate. The thermal decomposition of the precursors and subsequent formation of cubic MgO and MAS were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), thermogravimetry-differential scanning calorimetry (TG-DSC) and Fourier transform infrared spectr...

  20. Crystal structure and optical properties of the [Ag62S12(SBu(t))32](2+) nanocluster with a complete face-centered cubic kernel.

    Science.gov (United States)

    Jin, Shan; Wang, Shuxin; Song, Yongbo; Zhou, Meng; Zhong, Juan; Zhang, Jun; Xia, Andong; Pei, Yong; Chen, Man; Li, Peng; Zhu, Manzhou

    2014-11-05

    The crystal structure of the [Ag62S12(SBu(t))32](2+) nanocluster (denoted as NC-I) has been successfully determined, and it shows a complete face-centered-cubic (FCC) Ag14 core structure with a Ag48(SBu(t))32 shell configuration interconnected by 12 sulfide ions, which is similar to the [Ag62S13(SBu(t))32](4+) structure (denoted as NC-II for short) reported by Wang. Interestingly, NC-I exhibits prominent differences in the optical properties in comparison with the case of the NC-II nanocluster. We employed femtosecond transient absorption spectroscopy to further identify the differences between the two nanoclusters. The results show that the quenching of photoluminescence in NC-I in comparison to that of NC-II is caused by the free valence electrons, which dramatically change the ligand to metal charge transfer (LMCT, S 3p → Ag 5s). To get further insight into these, we carried out time-dependent density functional theory (TDDFT) calculations on the electronic structure and optical absorption spectra of NC-I and NC-II. These findings offer a new insight into the structure and property evolution of silver cluster materials.

  1. Integrated thick-film nanostructures based on spinel ceramics.

    Science.gov (United States)

    Klym, Halyna; Hadzaman, Ivan; Shpotyuk, Oleh; Brunner, Michael

    2014-03-26

    Integrated temperature-humidity-sensitive thick-film structures based on spinel-type semiconducting ceramics of different chemical compositions and magnesium aluminate ceramics were prepared and studied. It is shown that temperature-sensitive thick-film structures possess good electrophysical characteristics in the region from 298 to 358 K. The change of electrical resistance in integrated thick-film structures is 1 order, but these elements are stable in time and can be successfully used for sensor applications.

  2. Integrated thick-film nanostructures based on spinel ceramics

    OpenAIRE

    Klym, Halyna; Hadzaman, Ivan; Shpotyuk, Oleh; Brunner, Michael

    2014-01-01

    Integrated temperature-humidity-sensitive thick-film structures based on spinel-type semiconducting ceramics of different chemical compositions and magnesium aluminate ceramics were prepared and studied. It is shown that temperature-sensitive thick-film structures possess good electrophysical characteristics in the region from 298 to 358 K. The change of electrical resistance in integrated thick-film structures is 1 order, but these elements are stable in time and can be successfully used for...

  3. First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

    Science.gov (United States)

    Fu, Jia; Bernard, Fabrice; Kamali-Bernard, Siham

    2017-02-01

    X-ray method to test the material properties and to obtain elastic constants is commonly based on the Reuss model and Kroner model. Y parameter has been turned out to be an effective method to estimate elastic properties of polycrystalline material. Since Y-parameters of cubic polycrystalline material based on the certain uniform stress (Reuss model) has not been given, our work aims to complete this part of the theoretical analysis, which can effectively compare elastic constants measured by the X-ray diffraction method. The structural and the elastic properties of cubic structures (CaO and MgO) and hexagonal structures (CH and Calcite CaCO3) are investigated by the density functional theory method. And then the credibility of Y parameters for determing elastic moduli of cubic structures is proved and elastic properties in typical crystallographic planes of [100], [110] and [111] are also calculated. Meanwhile, Young's moduli of CH and Calcite structure are 58.08 GPa and 84.549 GPa, which are all close to references. Elastic properties of cubic and hexagonal structures under various pressures are calculated and the surface constructions of elastic moduli are drawn, showing the anisotropy at various directions. The crystal structure investigated in this work are typical of some primary or secondary components of Hardened Cements Pastes and their homogenized elastic properties are needed in a hierarchical multi-scale modeling, such as the one developed by some of the authors of this paper.

  4. The comparative study of the structural and the electrical properties of the nano spinel ferrites prepared by the soft mehanochemical synthesis

    Directory of Open Access Journals (Sweden)

    Sekulić D.L.

    2014-01-01

    Full Text Available Nano spinel ferrites MFe2O4 (M=Ni, Mn, Zn were obtained by soft mechanochemical synthesis in a planetary ball mill. The appropriate mixture of oxide and hydroxide powders was used as initial compounds. All of this mixture of powders was mechanically activated, uniaxial pressed and sintered at 1100°C/2h. The phase composition of the powders and sintered samples were analyzed by XRD and Raman spectroscopy. Morphologies were examined by SEM. In this study, the AC-conductivity and DC-resistivity of sintered samples of MFe2O4 (M= Ni, Mn, Zn ferrites were measured at different frequencies and at room temperature. The values of the electrical conductivities show an increase with increasing temperature, which indicated the semiconducting behavior of the studied ferrites. The conduction phenomenon of the investigated samples could be explained on the basis of hopping model. The complex impedance spectroscopy analysis was used to study the effect of grain and grain boundary on the electrical properties of all three obtained ferrites [Projekat Ministarstva nauke Republike Srbije, br. III 45003

  5. Cubic Curves, Finite Geometry and Cryptography

    CERN Document Server

    Bruen, A A; Wehlau, D L

    2011-01-01

    Some geometry on non-singular cubic curves, mainly over finite fields, is surveyed. Such a curve has 9,3,1 or 0 points of inflexion, and cubic curves are classified accordingly. The group structure and the possible numbers of rational points are also surveyed. A possible strengthening of the security of elliptic curve cryptography is proposed using a `shared secret' related to the group law. Cubic curves are also used in a new way to construct sets of points having various combinatorial and geometric properties that are of particular interest in finite Desarguesian planes.

  6. In-depth investigation of EPR spectra of Mn(2+) ions in ZnS single crystals with pure cubic structure.

    Science.gov (United States)

    Nistor, S V; Stefan, M

    2009-04-01

    The X (9.8 GHz)-band electron paramagnetic resonance (EPR) properties of substitutional Mn(2+) ions in high quality cubic ZnS single crystals grown from PbCl(2) flux have been thoroughly investigated. Accurate spin Hamiltonian (SH) parameters: g = 2.002 25 ± 0.000 06; a = (7.987 ± 0.008) × 10(-4) cm(-1) and A = -(63.88 ± 0.02) × 10(-4) cm(-1) were obtained by simulation and fitting to the experimentally allowed transitions recorded for the magnetic field aligned within ± 0.25° along the main crystal axes. The normally forbidden hyperfine [Formula: see text], Δm = ± 1 transitions were also observed. Their position was found to be in agreement, within the experimental accuracy of ΔH = ± 0.01 mT, with calculations using the same SH parameters. The angular variation of the ratios of the intensities of the central forbidden to the allowed transitions could be accounted for only by including an additional constant contribution. The observed line broadening of the [Formula: see text] and [Formula: see text] fine structure transitions and their line width variation in a (110) plane have been quantitatively described by considering a random distribution of lattice strains at the Mn(2+) impurity ions. The influence of the forbidden transitions and line broadening on the EPR spectra line shape of the Mn(2+) ions in cubic ZnS crystalline powders is also examined.

  7. Crystal structure of monoclinic samarium and cubic europium sesquioxides and bound coherent neutron scattering lengths of the isotopes {sup 154}Sm and {sup 153}Eu

    Energy Technology Data Exchange (ETDEWEB)

    Kohlmann, Holger [Leipzig Univ. (Germany). Inst. of Inorganic Chemistry; Hein, Christina; Kautenburger, Ralf [Saarland Univ., Saarbruecken (Germany). Inorganic Solid State Chemistry; Hansen, Thomas C.; Ritter, Clemens [Institut Laue-Langevin, Grenoble (France); Doyle, Stephen [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Synchrotron Radiation (ISS)

    2016-11-01

    The crystal structures of monoclinic samarium and cubic europium sesquioxide, Sm{sub 2}O{sub 3} and Eu{sub 2}O{sub 3}, were reinvestigated by powder diffraction methods (laboratory X-ray, synchrotron, neutron). Rietveld analysis yields more precise structural parameters than previously known, especially for oxygen atoms. Interatomic distances d(Sm-O) in Sm{sub 2}O{sub 3} range from 226.3(4) to 275.9(2) pm [average 241.6(3) pm] for the monoclinic B type Sm{sub 2}O{sub 3} [space group C2/m, a = 1418.04(3) pm, b = 362.660(7) pm, c = 885.48(2) pm, β = 100.028(1) ], d(Eu-O) in Eu{sub 2}O{sub 3} from 229.9(2) to 238.8(2) pm for the cubic bixbyite (C) type [space group Ia anti 3, a = 1086.87(1) pm]. Neutron diffraction at 50 K and 2 K did not show any sign for magnetic ordering in Sm{sub 2}O{sub 3}. Isotopically enriched {sup 154}Sm{sub 2}O{sub 3} and {sup 153}Eu{sub 2}O{sub 3} were used for the neutron diffraction work because of the enormous absorption cross section of the natural isotopic mixtures for thermal neutrons. The isotopic purity was determined by inductively coupled plasma - mass spectrometry to be 98.9% for {sup 154}Sm and 99.8% for {sup 153}Eu. Advanced analysis of the neutron diffraction data suggest that the bound coherent scattering lengths of {sup 154}Sm and {sup 153}Eu need to be revised. We tentatively propose b{sub c}({sup 154}Sm) = 8.97(6) fm and b{sub c}({sup 153}Eu) = 8.85(3) fm for a neutron wavelength of 186.6 pm to be better values for these isotopes, showing up to 8% deviation from accepted literature values. It is shown that inaccurate scattering lengths may result in severe problems in crystal structure refinements causing erroneous structural details such as occupation parameters, which might be critically linked to physical properties like superconductivity in multinary oxides.

  8. Synthesis and electrochemical study of Mg{sub 1.5}MnO{sub 3}: A defect spinel cathode for rechargeable magnesium battery

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Partha [Department of Bioengineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); US Department of Energy, National Energy Technology Laboratory, Morgantown, WV 26507 (United States); Jampani, Prashanth H., E-mail: pjampani@pitt.edu [Department of Bioengineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); Hong, DaeHo [Department of Bioengineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); Gattu, Bharat [Mechanical Engineering and Materials Science, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); Poston, James A.; Manivannan, Ayyakkannu [US Department of Energy, National Energy Technology Laboratory, Morgantown, WV 26507 (United States); Datta, Moni Kanchan [Department of Bioengineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); US Department of Energy, National Energy Technology Laboratory, Morgantown, WV 26507 (United States); Kumta, Prashant N., E-mail: pkumta@pitt.edu [Department of Bioengineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); US Department of Energy, National Energy Technology Laboratory, Morgantown, WV 26507 (United States); Mechanical Engineering and Materials Science, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); Chemical and Petroleum Engineering, Swanson School of Engineering, University of Pittsburgh, PA 15261 (United States); School of Dental Medicine, University of Pittsburgh, PA 15261 (United States); Center for Complex Engineered Multifunctional Materials, University of Pittsburgh, Pittsburgh, PA 15261 (United States)

    2015-12-15

    Graphical abstract: Mg{sub 1.5}MnO{sub 3}, a defect oxide spinel derived by the Pechini route, was tested as cathode for rechargeable magnesium battery. TEM and XRD analyses of Mg{sub 1.5}MnO{sub 3} shows the formation of ∼100 nm sized nano particles in the cubic defect spinel structure (space group: Fd3m; unit cell: 0.833294 nm). Cyclic voltammetry illustrates a reversible reaction occurring between 0.3 and 1.5 V versus magnesium. Galvanostatic cycling of the Mg{sub 1.5}MnO{sub 3} cathode exhibits a low capacity of ∼12.4 mAh/g up to 20 cycle with ∼99.9% Coulombic efficiency when cycled at a current rate of ∼C/27. XPS (X-ray photoelectron spectroscopy) surface probe of magnesiated/de-magnesiated electrodes confirm a change in the redox center of Mn-ions during intercalation/de-intercalation of Mg-ion from the Mg{sub 1.5}MnO{sub 3} electrode. The low capacity of Mg{sub 1.5}MnO{sub 3} electrode mainly stem from the kinetic limitation of Mg-ion removal from the defect oxide spinel as the electrochemical impedance spectroscopy results of electrodes after 1st and 2nd cycle show that charge transfer resistance, R{sub e}, increases post charge state whereas interfacial resistance, R{sub i}, increases after discharge state, respectively. - Highlights: • Pechini process yields 100 nm sized particles of the defect cubic spinel Mg{sub 1.5}MnO{sub 3}. • Stable capacity of ∼12.4 mAh/g obtained at C/27 rate and 99.9% Coulombic efficiency. • XPS shows change in valence state of Mn{sup 3+}/Mn{sup 4+} center with cycling. • Low capacity stems from increase in charge-transfer and interfacial resistances with cycling. - Abstract: Mg{sub 1.5}MnO{sub 3}, a defect oxide spinel (space group: Fd3m; unit cell: 0.833294 nm) of particle size ∼100 nm derived by the Pechini route was tested as a cathode for rechargeable magnesium battery. Cyclic voltammetry illustrates a reversible reaction occurring in the 0.3–2.0 V potential window versus magnesium. The spinel however

  9. The body-centered cubic structure of methyllithium tetramer crystal: staggered methyl conformation by electrostatic stabilization via intratetramer multipolarization.

    Science.gov (United States)

    Ohta, Yusuke; Demura, Akimitsu; Okamoto, Takuya; Hitomi, Haruko; Nagaoka, Masataka

    2006-06-29

    The methyllithium tetramer (CH3Li)4 structure in the bcc crystal has been theoretically optimized with the use of density functional theory calculations under the periodic boundary condition. The X-ray structure shows that the methyl-group conformation in tetramer in crystal takes the staggered form rather than the eclipsed form that is taken in the isolated tetramer, i.e., the crystal packing effect, and this has been reproduced for the first time. It is concluded that the staggered form is advantageous in crystal, as a whole, due to the larger electrostatic stabilization via the induced intratetramer multipolarization, although it should cause, simultaneously, smaller destabilization in intratetramer electronic energy.

  10. Semisymmetric Cubic Graphs of Order 162

    Indian Academy of Sciences (India)

    Mehdi Alaeiyan; Hamid A Tavallaee; B N Onagh

    2010-02-01

    An undirected graph without isolated vertices is said to be semisymmetric if its full automorphism group acts transitively on its edge set but not on its vertex set. In this paper, we inquire the existence of connected semisymmetric cubic graphs of order 162. It is shown that for every odd prime , there exists a semisymmetric cubic graph of order 162 and its structure is explicitly specified by giving the corresponding voltage rules generating the covering projections.

  11. Infrared Transparent Spinel Films with p -Type Conductivity

    Energy Technology Data Exchange (ETDEWEB)

    Windisch, Charles F.; Exarhos, Gregory J.; Ferris, Kim F.; Engelhard, Mark H.; Stewart, Donald C.

    2001-11-29

    Spinel oxide films containing at least two transition metal cations were found to exhibit p-type conductivity with high optical transparency from the visible to wavelengths near 15 micrometers. Resistivities as low as 0.003 ohm-cm were measured on 100 nm thick rf sputter deposited films that contained nickel and cobalt. Optical spectra, Raman scattering and XPS measurements indicated the valency of nickel localized on octahedral sites within the spinel lattice determines these properties. Electronic band structure calculations corroborated the experimental results. A resistivity minimum was found at the composition NiCo2O4 deposited from aqueous or alcoholic solutions followed by subsequent annealing at 400 degrees C in air. Solution deposited films richer in nickel than this stoichiometry always were found to phase separate into nickel oxide and a spinel phase with concomitant loss in conductivity. However, the phase stability region could be extended to higher nickel contents when rf-sputter deposition techniques were used. Sputter deposited spinel films having a nickel to cobalt ratio less than 2 were found to exhibit the highest conductivity. Results suggest that the phase stability region for these materials can be extended through appropriate choice of deposition conditions. A possible mechanism that promotes high conductivity in this system is thought to be charge transfer between the resident di- and trivalent cations that may be assisted by the magnetic nature of the oxide film.

  12. Einsteinian cubic gravity

    Science.gov (United States)

    Bueno, Pablo; Cano, Pablo A.

    2016-11-01

    We drastically simplify the problem of linearizing a general higher-order theory of gravity. We reduce it to the evaluation of its Lagrangian on a particular Riemann tensor depending on two parameters, and the computation of two derivatives with respect to one of those parameters. We use our method to construct a D -dimensional cubic theory of gravity which satisfies the following properties: (1) it shares the spectrum of Einstein gravity, i.e., it only propagates a transverse and massless graviton on a maximally symmetric background; (2) it is defined in the same way in general dimensions; (3) it is neither trivial nor topological in four dimensions. Up to cubic order in curvature, the only previously known theories satisfying the first two requirements are the Lovelock ones. We show that, up to cubic order, there exists only one additional theory satisfying requirements (1) and (2). Interestingly, this theory is, along with Einstein gravity, the only one which also satisfies (3).

  13. Synthesis, crystal structure, and bonding analysis of the hypoelectronic cubic phase Ca5Pd6Ge6.

    Science.gov (United States)

    Doverbratt, Isa; Ponou, Siméon; Wang, Fei; Lidin, Sven

    2015-09-21

    The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is hypoelectronic with predominantly multicenter-type interatomic interactions involving all three elements and essentially a Hume-Rothery-like regime of electronic stabilization. The similar electronegativity between germanium and palladium atoms has a decisive impact on the bonding picture of the system.

  14. Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

    Science.gov (United States)

    Pishtshev, A.; Karazhanov, S. Zh.

    2017-02-01

    Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

  15. Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties.

    Science.gov (United States)

    Pishtshev, A; Karazhanov, S Zh

    2017-02-14

    Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns-strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d(10) closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

  16. The distribution of chromium among orthopyroxene, spinel and silicate liquid at atmospheric pressure

    Science.gov (United States)

    Barnes, S. J.

    1986-01-01

    The Cr distributions for a synthetic silicate melt equilibrated with bronzitic orthopyroxene and chromite spinel between 1334 and 1151 C over a range of oxygen fugacities between the nickel-nickel oxide and iron-wuestite buffers are studied. The occurrence, chemical composition, and structure of the orthopyroxene-silicate melt and the spinel-silicate melt are described. It is observed that the Cr content between bronzite and the melt increases with falling temperature along a given oxygen buffer and decreases with falling oxygen fugacity at a given temperature; however, the Cr content of the melt in equilibrium with spinel decreases with falling temperature and increases with lower oxygen fugacity.

  17. Electrochemical properties of spinel LiMn2O4 and LiAl0.1Mn1.9O3.9F0.1 synthesized by solid-state reaction

    Institute of Scientific and Technical Information of China (English)

    Tao Li; Weihua Qiu; Hailei Zhao; Jingjing Liu

    2008-01-01

    Two types of spinel cathode powders, LiMn2O4 and LiAl0.1Mn1.9O3.9F0.1, were synthesized by solid-state reaction. X-ray diffraction (XRD) patterns of the prepared samples were identified as the spinel structure with a space group of Fd3 m. The cubic lattice parameter was determined from least-squares fitting of the XRD data. The LiAl0.1Mn1.9O3.9F0.1 sample showed a little lower initial capacity, but better cycling performance than the LiMn2O4 sample at both room temperature and an elevated temperature. The Vanderbilt method was used to test the electrochemical conductivity of the LiMn2O4 samples. The electrochemical impedance spec- troscopy (EIS) method was employed to investigate the electrochemical properties of these spinel LiMn2O4 samples,C 2008 University of Science and Technology Beijing. All fights reserved.

  18. Spinel-olivine-pryoxene equilibrium iron isotopic fractionation and applications to natural peridotites

    Energy Technology Data Exchange (ETDEWEB)

    Roskosz, Mathieu; Sio, Corliss K. I.; Dauphas, Nicolas; Bi, Wenli; Tissot, Francois L. H.; Hu, Michael Y.; Zhao, Jiyong; Alp, Esen E.

    2015-11-15

    Eight spinel-group minerals were synthesized by a flux-growth method producing spinels with varying composition and Fe3+/Fe-tot ratios. The mean force constants of iron bonds in these minerals were determined by synchrotron nuclear resonant inelastic X-ray scattering (NRIXS) in order to determine the reduced isotopic partition function ratios (beta-factors) of these spinels. The mean force constants are strongly dependent on the Fe3+/Fe-tot of the spinel but are independent, or weakly dependent on other structural and compositional parameters. From our spectroscopic data, it is found that a single redox-dependent calibration line accounts for the effects of Fe3+/Fe-tot on the beta-factors of spinels. This calibration successfully describes the equilibrium Fe isotopes fractionation factors between spinels and silicates (olivine and pyroxenes). Our predictions are in excellent agreement with independent determinations for the equilibrium Fe isotopic fractionations for the magnetite- fayalite and the magnetite-hedenbergite couples. Our calibration applies to the entire range of Fe3+/Fe-tot ratios found in natural spinels and provides a basis for interpreting iron isotopic variations documented in mantle peridotites. Except for a few exceptions, most of the samples measured so far are in isotopic disequilibrium, reflecting metasomatism and partial melting processes.

  19. Structural and optical properties of zinc titanates synthesized by precipitation method

    Indian Academy of Sciences (India)

    Lokesh Budigi; Madhusudhana Rao Nasina; Kaleemulla Shaik; Sivakumar Amaravadi

    2015-03-01

    Synthesis of zinc titanates was carried out using a simple precipitation method followed by calcination at different temperatures to obtain different phases of the material. The phase transition characteristics, presence of functional groups, structural aspects and optical bandgaps with respect to calcination temperature were studied by thermal analysis, EDAX, FT-IR, powder XRD, Raman and UV-Vis spectroscopy respectively. The compound on heat treatment at 100°C for 24 h showed broadened peaks in XRD.With increasing temperature of calcination, the compound appeared to turn to crystalline phase and cubic ZnTiO3 phase was observed at 600°C. Partial phase transformation of cubic phase ZnTiO3 into hexagonal ilmenite type ZnTiO3 was observed in the temperature range 700°C to 900°C. At 1000°C both cubic and hexagonal ilmenite phases decomposed into cubic phase Zn2TiO4 and rutile TiO2. FT-IR showed M-O bonds in the range of 400 cm−1 to 700 cm−1. Raman spectra of cubic defect spinel ZnTiO3 and cubic inverse spinel Zn2TiO4 were found to be similar. The optical bandgap calculated using diffuse reflectance spectra was found to be in the range of 3.59 to 3.84 eV depending on calcination temperature.

  20. Versatile electronic behavior of the Li{sub x}Mn{sub 3−x−y}Fe{sub y}O{sub 4} spinels

    Energy Technology Data Exchange (ETDEWEB)

    Alonso-Domínguez, D. [Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); CEI Moncloa, UCM-UPM, Madrid (Spain); Álvarez-Serrano, I., E-mail: ias@quim.ucm.es [Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); López, M.L.; Veiga, M.L.; Pico, C. [Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); Mompeán, F.; García-Hernández, M. [Instituto de Ciencia de Materiales, CSIC, Cantoblanco, 28049 Madrid (Spain); Cuello, G.J. [Institut Laue-Langevin, 6 rue Jules Horowitz, F-38042 Grenoble (France)

    2013-11-15

    Highlights: •The Li{sub x}Mn{sub 3−x−y}Fe{sub y}O{sub 4} spinels show a versatile electronic behavior. •Optimal compositional ranges for different application fields are proposed. •Frustrated ferromagnetic response is compositionally driven. •High ε′ values are obtained when B sites are occupied by both Mn and Fe cations. •High lithium contents are linked to the electrochemical behavior. -- Abstract: The detailed structural and electronic characterization of microcrystalline powders of new spinels Li{sub x}Mn{sub 3−x−y}Fe{sub y}O{sub 4} (0.4 ⩽ x ⩽ 1.33; 0 ⩽ y ⩽ 1.30), obtained by the “liquid mix” method, is reported. Compositional characterization was carried out by means of thermogravimetric analysis, energy-dispersive X-ray spectroscopy and electron energy loss spectroscopy, and their structure was refined from neutron and X-ray diffraction showing a cubic symmetry between 5 and 550 K, Space Group Fd3{sup ¯}m. However, at temperatures above ca. 950 K, a reversible transformation, probably implying the formation of an ordered vacant phase, has been detected. The magnetic behavior, analyzed from neutron diffraction data and magnetization measurements, is interpreted considering an “incomplete” ferrimagnetic response, due to magnetic frustration in the B sites. Potential applications have been evaluated from the magnetocaloric, electrochemical and dielectric behavior in selected compositional ranges.

  1. Guarded Cubical Type Theory

    DEFF Research Database (Denmark)

    Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald;

    2016-01-01

    This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning with co...

  2. Temperature dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La1-xSrxMnO3

    Energy Technology Data Exchange (ETDEWEB)

    Arenholz, Elke; Mannella, N.; Booth, C.H.; Rosenhahn, A.; Sell, B.C.; Nambu, A.; Marchesini, S.; Mun, B. S.; Yang, S.-H.; Watanabe, M.; Ibrahim, K.; Arenholz, E.; Young, A.; Guo, J.; Tomioka, Y.; Fadley, C.S.

    2007-12-06

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La{sub 1-x}Sr{sub x}MnO{sub 3} (x= 0.3-0.4) with core and valence level photoemission (PE), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), resonant inelastic x-ray scattering (RIXS), extended x-ray absorption fine structure (EXAFS) spectroscopy and magnetometry. As the temperature is varied across the Curie temperature T{sub c}, our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from {approx} 3 {micro}B to {approx} 4 {micro}B, and a modification of the local chemical environment of the other constituent atoms indicative of electron localization on the Mn atom. These effects are reversible and exhibit a slow-timescale {approx}200 K-wide hysteresis centered at T{sub c}. Based upon the probing depths accessed in our PE measurements, these effects seem to survive for at least 35-50 {angstrom} inward from the surface, while other consistent signatures for this modification of the electronic structure are revealed by more bulk sensitive spectroscopies like XAS and XES/RIXS. We interpret these effects as spectroscopic fingerprints for polaron formation, consistent with the presence of local Jahn-Teller distortions of the MnO{sub 6} octahedra around the Mn atom, as revealed by the EXAFS data. Magnetic susceptibility measurements in addition show typical signatures of ferro-magnetic clusters formation well above the Curie temperature.

  3. Structural, electronic, optical and thermodynamic properties of cubic REGa{sub 3} (RE = Sc or Lu) compounds: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar (Pakistan); Gupta, S.K. [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Alahmed, Z.A. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Khachai, H. [Physics Department, Djillali Liabes University of Sidi Bel-Abbes (Algeria); Jha, P.K. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia)

    2014-06-01

    Highlights: • REGa{sub 3} (RE = Sc or Lu) compounds are mechanical stabile. • Both ScGa{sub 3} and LuGa{sub 3} exhibit metallic behavior just like other REGa{sub 3} compounds. • Melting temperature T{sub m} (K) for ScGa{sub 3} and LuGa{sub 3} are 1244.2 and 1143.8. • High absorption observed in the visible energy region. • The present study would be helpful for future experimental/theoretical explorations. - Abstract: Structural, elastic, optoelectronic and thermodynamic properties of REGa{sub 3} (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at the level of Perdew–Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional in addition to modified Becke–Johnson (mBJ) potential. Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. Analysis of the calculated band structure of ScGa{sub 3} and LuGa{sub 3} compounds demonstrates their metallic character. Moreover, a positive value of calculated Cauchy pressure, in addition to reflecting their ductile nature, endorses their metallic character as well. To understand optical behavior calculations related to the important optical parameters; real and imaginary parts of the dielectric function, reflectivity R(ω), refractive index n(ω) and electron energy-loss function L(ω) have also been performed. In the present work, thermodynamically properties are also investigated by employing lattice vibrations integrated in quasi harmonic Debye model. Obtained results of volume, heat capacity and Debye temperature as a function of temperature for both compounds, at different values of pressure, are found to be consistent. The calculated value of melting temperature for both compounds (ScGa{sub 3} and Lu

  4. KBi(2-x)Pbx (0 phase evolving from a distortion of the cubic Laves-phase structure.

    Science.gov (United States)

    Ponou, Siméon; Müller, Noémi; Fässler, Thomas F; Häussermann, Ulrich

    2005-10-17

    The quasibinary system KBi(2-x)Pbx has been investigated, both experimentally and theoretically. Phases with compositions 0 Laves-phase structure MgCu2 (space group Fdm), which contains a rigid framework of corner-condensed symmetry-equivalent tetrahedra formed by randomly distributed Bi and Pb atoms. For compositions x > or = 0.6, these tetrahedra become alternately elongated and contracted. The distortion of the framework lowers the space-group symmetry to F43m (KBi(1.2)Pb(0.8), F43m, Z = 8, a = 9.572(1) A). Magnetometer measurements show that KBi2 (x = 0) is metallic and goes through a superconducting transition below 3.5 K. First principles calculations reveal that the Fd3m --> F43m distortion is largest for KBiPb (x = 1.0), which at the same time turns into a semiconductor. Thus, F43m KBiPb corresponds to a proper charge-balanced Zintl phase, K+[BiPb]-, with separated polyanionic tetrahedra, (Bi2Pb2)2-. However, it was not possible to prepare F43m KBiPb. Syntheses attempting to increase the Pb content in KBi(2-x)Pbx above x = 0.8 yielded additional, not yet characterized, ternary phases.

  5. Synthesis and Characterization of Porous Magnesium Aluminate Spinel by Hydrothermal Process

    Institute of Scientific and Technical Information of China (English)

    WANG; Xiuhui; DUAN; Jinxia; LU; Shengbo; YIN; Jianlong; SU; Zhenguo; GAO; Hong; YANG; Jinlong

    2015-01-01

    Magnesium aluminate spinel has a great prospect in catalyst supports due to the porous structure, good catalytic activity, high thermal stability and the presence of two active centers as acid and alkaline. The magnesium aluminate spinel powders were synthesized by a hydrothermal process. The samples were characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction and N2 adsorption-desorption isotherms, respectively. The particle surface with the laminated structure increases with the increase of hydrothermal temperature and hydrothermal time. The spinel has a worm-like porous structure, and the pores become smaller and well-distributed under hexadecyl trimethyl ammonium bromide condition. The phase of the spinel appears at 450°C and the perfect crystalline structure emerges at 600°C. The percentage of Mg Al2O4 spinel increases with the increase of heat treatment temperature. The spinel has a great specific surface area(i.e., 245.68–58.65 m2/g) when the calcinating temperature increases from 500 to 1200°C. Moreover, the specific surface area is 195.11 m2/g 1 at.% hexadecyl trimethyl ammonium bromide.

  6. Frustration effects in spinel compound GeCo2O4 studied by ultrasound velocity measurements

    Science.gov (United States)

    Watanabe, Tadataka; Hara, Shigeo; Ikeda, Shin-Ichi

    2009-03-01

    Ultrasound velocity measurements of the cubic spinel GeCo2O4 in the single crystal have been performed for the investigations of shear and compression moduli. The shear moduli reveal the absence of Jahn-Teller activity despite the presence of the orbital degeneracy in the Co2+ ions. This Jahn-Teller inactivity indicates that the intersite orbital-orbital interaction is much stronger than the Jahn-Teller coupling. The compression moduli reveal that the dominant path of the exchange interactions for the antiferromagnetic transition lies in the [111] direction. This exchange-path anisotropy is consistent with the antiferromagnetic structure with the wave vector q parallel [111], suggesting the presence of bond frustration among several ferromagnetic and antiferromagientic interactions. In the JT-inactive condition, the bond frustration can be induced by geometrical orbital frustration of t2g-t2g interaction between the Co2+ ions which can be realized in the pyrochlore lattice of the high spin Co2+ with t2g -orbital degeneracy. In GeCo2O4, the tetragonal elongation below TN releases the orbital frustration by quenching the orbital degeneracy.

  7. Elastic properties of the vanadate spinel MnV2O4

    Science.gov (United States)

    Keppens, V.; Luan, Y.; Garlea, V. O.; Jin, R.; Mandrus, D.

    2008-03-01

    Spinel vanadates AV2O4 are known to undergo a cubic-to-tetragonal structural phase transition (SPT) at temperature TS and order magnetically at lower temperature TN. ZnV2O4 is characteristic of the entire series and has received extensive theoretical attention. When Mn occupies the A site there is an additional superexchange interaction between Mn and V. This superexchange interaction leads to ferrimagnetic order at about 56 K, involving a ferromagnetic configuration of the V spins. The current work focuses on the elastic properties of MnV2O4. Resonant Ultrasound Spectroscopy (RUS) has been used to measure the elastic response of the sample, as a function of temperature (5-300K) and magnetic field (0-7 Tesla). The temperature dependence of the frequencies is found to be quite unusual, displaying a softening over a large temperature range. Measurements in magnetic field reveal an additional feature near 50 K, which could represent a striking manifestation of direct spin-orbital coupling.

  8. Structural and magnetic properties of Co{sub 1-x}Mn{sub x}Fe{sub 2}O{sub 4} (0 {<=} x {<=} 0.4) spinel ferrites synthesized by combustion route

    Energy Technology Data Exchange (ETDEWEB)

    Kambale, R.C., E-mail: rckambale@gmail.co [Composite Materials Laboratory, Department of Physics, Shivaji University, Kolhapur-416 004 (M.S.) (India); Shaikh, P.A.; Harale, N.S.; Bilur, V.A. [Composite Materials Laboratory, Department of Physics, Shivaji University, Kolhapur-416 004 (M.S.) (India); Kolekar, Y.D., E-mail: ydkolekar@gmail.co [Department of Physics, University of Pune, Ganeshkhind, Pune-411 007 (M.S.) (India); Bhosale, C.H. [Composite Materials Laboratory, Department of Physics, Shivaji University, Kolhapur-416 004 (M.S.) (India); Rajpure, K.Y., E-mail: rajpureky@gmail.co [Composite Materials Laboratory, Department of Physics, Shivaji University, Kolhapur-416 004 (M.S.) (India)

    2010-02-04

    The structural and magnetic properties of Co{sub 1-x}Mn{sub x}Fe{sub 2}O{sub 4} (0 {<=} x {<=} 0.4) spinel ferrites synthesized by combustion route have been studied. The thermogravimetric study reveals that the stable phase formation takes place above {approx}620 {sup o}C. Structural characterization of all the samples was carried out by using the X-ray diffraction technique. The X-ray diffraction study reveals that the lattice constant of cobalt ferrite increases with the increase of Mn content. Room temperature magnetization measurements showed that for the substitution of Co by Mn, there is an initial increase in the saturation magnetization (M{sub s}) and remanence (M{sub r}) for x = 0.0 to x = 0.3 and decrease for x = 0.4. The coercivity of the samples increases with increase of Mn content. The sample Co{sub 0.7}Mn{sub 0.3}Fe{sub 2}O{sub 4} exhibit the superior magnetic properties, which can be further employed to form magnetoelectric (ME) composites useful for sensor applications.

  9. Phase stability, elastic anisotropy and electronic structure of cubic MAl2 (M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

    Science.gov (United States)

    Kong, Yuanyuan; Duan, Yonghua; Ma, Lishi; Li, Runyue

    2016-10-01

    By performing first-principles calculations within the generalized gradient approximation, the phase stability, elastic constant and anisotropy, and density of states of cubic C15-type MAl2 (M = Mg, Ca, Sr and Ba) Laves phases have been investigated. Optimized equilibrium lattice parameters and formation enthalpies agree well with the available experimental data. Elastic constants C ij have been evaluated, and these C15-type MAl2 Laves phases are mechanically stable due to the meeting of C ij to the mechanical stability criteria. Polycrystalline elastic moduli have been deduced from elastic constants by Voigt-Reuss-Hill approximation. Plastic properties were characterized via values of B/G, Poisson’s ratio ν and Cauchy pressure (C 12-C 44). The elastic anisotropy has been considered by several anisotropy indexes (A U , A Z , A shear and A comp), anisotropy of shear modulus, and 3D surface constructions of bulk and Young’s moduli. Additionally, the sound velocity anisotropy and Debye temperature were predicted. Finally, electronic structures were carried out to reveal the underlying phase stability mechanism of these Laves phases.

  10. Structural, magnetic, and magneto-optical properties of nanocrystalline face centered cubic Co70Cr30/Pt multilayers with perpendicular magnetic anisotropy.

    Science.gov (United States)

    Papaioannou, E Th; Angelakeris, M; Poulopoulos, P; Tsiaoussis, I; Rüdt, C; Fumagalli, P; Flevaris, N K

    2007-12-01

    Co70Cr30 alloyed layers are combined with extremely thin Pt layers in order to produce novel face-centered-cubic multilayered films to be considered as a potential perpendicular magnetic recording medium. The films were grown on Si, glass and polyimide substrates by e-beam evaporation at a temperature slightly higher than room temperature. The multilayered structure of the films was verified by X-ray diffraction experiments. Plane-view transmission electron microscopy images have revealed the formation of very small grains in the range of 7-9 nm. Hysteresis loops as a function of temperature were recorded via the magneto-optic Kerr effect in the polar geometry configuration. The system exhibits perpendicular magnetic anisotropy, which enhances with decreasing temperature. Hysteresis loops with a squareness of 1 and a coercivity of 1.45 kOe were obtained at 10 K. Furthermore, complete magneto-optic spectra of the films are recorded, showing a strong magneto-optic enhancement in the ultraviolet region at around 4.5 eV.

  11. Structural and magnetic properties of Co substituted Li{sub 0.5}Fe{sub 2.5}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Patil, R.P., E-mail: raj_rbm_raj@yahoo.co.in [Department of Chemistry, M.H. Shinde Mahavidyalaya, Tisangi 416206, MH (India); Patil, S.B. [Department of Physics, Krantisinh Nana Patil College Walwa, Sangli 416313, MH (India); Jadhav, B.V. [Department of Chemistry, Changu Kana Thakur Arts, Commerce and Science College, New Panvel 400035, MH (India); Delekar, S.D.; Hankare, P.P. [Department of Chemistry, Shivaji University, Kolhapur 416004, MH (India)

    2016-03-01

    Nanocrystalline Li{sub 0.5}Fe{sub 2.5−x}Co{sub x}O{sub 4} (2.5≥x≥0) system was prepared by sol–gel route. Formation of single phase cubic spinel structure for all the compositions was confirmed from their X-ray diffraction studies. These ferrite samples existed as homogenous and uniform grains as observed from Scanning Electron Microscopy technique. The magnetic studies indicated that, the ferrimagnetic behavior decreases with Cobalt substitution. In general, the substitution of cobalt plays an important role in changing the structural and magnetic properties of these ferrites. - Highlights: • Novel Co doped Li{sub 0.5}Fe{sub 2.5}O{sub 4} system. • Sol–gel method synthesized Co–Lithium ferrites. • Single Phase Cubic spinel structure. • Homogenous and uniform grain size of samples. • Ferrimagnetic behavior for all the samples.

  12. The Spinel Explorer--Interactive Visual Analysis of Spinel Group Minerals.

    Science.gov (United States)

    Luján Ganuza, María; Ferracutti, Gabriela; Gargiulo, María Florencia; Castro, Silvia Mabel; Bjerg, Ernesto; Gröller, Eduard; Matković, Krešimir

    2014-12-01

    Geologists usually deal with rocks that are up to several thousand million years old. They try to reconstruct the tectonic settings where these rocks were formed and the history of events that affected them through the geological time. The spinel group minerals provide useful information regarding the geological environment in which the host rocks were formed. They constitute excellent indicators of geological environments (tectonic settings) and are of invaluable help in the search for mineral deposits of economic interest. The current workflow requires the scientists to work with different applications to analyze spine data. They do use specific diagrams, but these are usually not interactive. The current workflow hinders domain experts to fully exploit the potentials of tediously and expensively collected data. In this paper, we introduce the Spinel Explorer-an interactive visual analysis application for spinel group minerals. The design of the Spinel Explorer and of the newly introduced interactions is a result of a careful study of geologists' tasks. The Spinel Explorer includes most of the diagrams commonly used for analyzing spinel group minerals, including 2D binary plots, ternary plots, and 3D Spinel prism plots. Besides specific plots, conventional information visualization views are also integrated in the Spinel Explorer. All views are interactive and linked. The Spinel Explorer supports conventional statistics commonly used in spinel minerals exploration. The statistics views and different data derivation techniques are fully integrated in the system. Besides the Spinel Explorer as newly proposed interactive exploration system, we also describe the identified analysis tasks, and propose a new workflow. We evaluate the Spinel Explorer using real-life data from two locations in Argentina: the Frontal Cordillera in Central Andes and Patagonia. We describe the new findings of the geologists which would have been much more difficult to achieve using the

  13. Synthesis and Characterization of Porous Magnesium Aluminate Spinel by Hydrothermal Process

    Institute of Scientific and Technical Information of China (English)

    WANG Xiuhui; DUAN Jinxia; LU Shengbo; YIN Jianlong; SU Zhenguo; GAO Hong; YANG Jinlong

    2015-01-01

    Magnesium aluminate spinel has a great prospect in catalyst supports due to the porousstructure, good cata-lytic activity, high thermal stability and the presence of two active centers as acid and alkaline. The magnesium alumi-nate spinel powders were synthesized by a hydrothermal process. The samples were characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction and N2adsorption-desorption isotherms, respectively. The particle surface with the laminated structure increases with the increase of hydrothermal temperature and hydro-thermal time. The spinel has a worm-like porous structure, and the pores become smaller and well-distributed under hexadecyl trimethyl ammonium bromide condition. The phase of the spinel appears at 450°C and the perfect crystalline structure emerges at 600°C. The percentage of MgAl2O4spinel increases with the increase of heat treatment temperature. The spinel has a great specific surface area (i.e., 245.68–58.65 m2/g) when the calcinating temperature increases from 500 to 1200°C. Moreover, the specific surface area is 195.11 m2/g 1 at.% hexadecyl trimethyl ammonium bromide.

  14. Guarded Cubical Type Theory

    DEFF Research Database (Denmark)

    Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald;

    2016-01-01

    This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type-checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, is conjectured to have decidable type checking, and has an implemented type-checker. Our new type theory, called guarded cubical type theory, provides a computational interpretation of extensionality for guarded recursive...

  15. Guarded Cubical Type Theory

    DEFF Research Database (Denmark)

    Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald;

    2016-01-01

    This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, enjoys canonicity for the natural numbers type, and is conjectured to support decidable type-checking. Our new type theory, guarded cubical type theory (GCTT), provides a computational interpretation of extensionality...

  16. Synthesis of octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals and their structure-activity relationship for the decomposition of hydrazine in aqueous solution to hydrogen

    Science.gov (United States)

    Li, Chun; Wang, Tao; Chu, Wei; Wu, Ping; Tong, Dong Ge

    2016-03-01

    We developed a co-reduction method to synthesize octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals. The shape/size distribution, structural characteristics, and composition of the Rh2Ni nanocrystals are investigated, and their possible formation mechanism at high temperatures in margaric acid/1-aminoheptadecane solution in the presence of tetraethylgermanium and borane trimethylamine complexes is proposed. A preliminary probing of the structure-activity dependence of the surface ``clean'' Rh2Ni nanocrystals supported on carbon towards hydrazine (N2H4) in aqueous solution dehydrogenation revealed that the higher the percentage of {111} facets, the higher is the activity and H2 selectivity of the nanocrystals. This result was attributed to the {111} facets not only introducing more basic sites, but also weakening the interaction between the produced adspecies (including H2 and NHx) and surface metal atoms in comparison with those of {100} facets. Furthermore, the as-prepared Rh2Ni nanooctahedra exhibited 100% H2 selectivity and high activity at room temperature for H2 generation via N2H4 decomposition. The activation energy of the Rh2Ni nanooctahedra was 41.6 +/- 1.2 kJ mol-1. The Rh2Ni nanooctahedra were stable catalysts for the hydrolytic dehydrogenation of N2H4, providing 27 723 total turnovers in 30 h. Our work provides a new perspective concerning the possibility of constructing hydrogen-producing systems based on N2H4 and surface ``clean'' Rh2Ni nanocrystal catalysts with defined shapes supported on carbon that possess a competitive performance in comparison with NaBH4 and NH3BH3 hydrogen-producing systems for fuel cell applications.We developed a co-reduction method to synthesize octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals. The shape/size distribution, structural characteristics, and composition of the Rh2Ni nanocrystals are investigated, and their possible formation mechanism at high temperatures in margaric acid/1

  17. Cubic spline symplectic algorithm for dynamic analysis of space truss structure%网架结构动力分析的三次样条辛算法

    Institute of Scientific and Technical Information of China (English)

    李纬华; 王堉; 罗恩

    2013-01-01

    According to the basic idea of dual-complementarity,the unconventional Hamilton-type variational principle in phase space for dynamic analysis of space truss structure was introduced,which can fully characterize this kind of dynamic initial-boundary-value problems.In addition,its Euler equation is of symplectic structure character.Based on this vairiational principle,a symplectic algorithm was presented,combining the finite element method in space domain with the time subdomain method,in which the cubic spline interpolation was applied as approximation.The results of numerical examples show that the method is a highly efficient method with better computational performance and superior ability of stability compared with Wilson-θ and Newmark-β methods.%根据对偶互补的思想,建立了网架结构动力学的相空间非传统Hamilton型变分原理.这种变分原理不仅能反映这种动力学初值-边值问题的全部特征,而且它的欧拉方程具有辛结构.基于该变分原理,空间域采用有限元法与时间子域采用三次样条函数插值的时间子域法相结合,构造了求解网架结构动力响应的一种辛算法,给出了逐步递推计算格式.数值算例结果表明,这种新方法的稳定性、计算精度和效率都明显高于Wilson-θ法和Newmark-β法.

  18. Effect of Gd3+ doping on structural, optical and frequency-dependent dielectric response properties of pseudo-cubic BaTiO3 nanostructures

    Science.gov (United States)

    Borah, Manjit; Mohanta, Dambarudhar

    2014-06-01

    We report on the structural, optical and dielectric characterization of solid state derived, pseudo-cubic nanoscale barium titanates (BTs) with gadolinium (Gd3+) as substitutional dopant. Referring to X-ray diffractograms, apart from the BT peaks related to perovskite structure, the non-existence of any additional peaks due to byproducts has revealed that Gd3+ has undergone substitutional doping into the BT host lattice. The well-separated BT nanoparticles of typical size ˜10-15 nm were observed through electron microscopy studies. Following a direct, allowed type carrier transition ( n=1/2), a reduction in the optical band gap value (from 3.28 to 3.255 eV) was observed when the Gd-doping level was varied within 0-7 %. Conversely, the Urbach energy followed an increasing trend, from a value of 0.741 to 1.879 eV. Furthermore, the dielectric constant showed a decreasing tendency with doping content and with increasing frequency. However, in the low-frequency region, the loss tangent (tan δ), which is the combined result of orientational polarization and electrical conduction, was found to be quite high in the doped samples as compared to their un-doped counterpart. The frequency-dependent electrical data were also analyzed in the framework of conductivity and impedance formalisms. In particular, the ac conductivity which varies as ˜ ω s approaches ideal Debye behavior ( s→1) for a low Gd level and a higher doping concentration did not show improved dielectric feature of the host. The incorporation of rare-earth (Gd3+) ions into the BT host system could greatly manifest dielectric relaxation and carrier conduction mechanisms, in a given frequency range, and thus can find immense scope in miniaturized nanoelectronic elements including ceramic capacitors and transducers.

  19. 尖晶石结构Li1.33Mn1.67O4的磁学性质%Magnetic Properties of Li1. 33 Mn1. 67 04 with Spinel Structure

    Institute of Scientific and Technical Information of China (English)

    王丽萍; 高春歌; 陈红; 王春忠; 陶莹

    2011-01-01

    The sample of Li1.33 Mn1.6704 with spinel structure was prepared by means of solid state sintering technology. The ground state of Li1.33 Mn1.67 04 shows cluster spin glass state identified by analyzing DC magnetization under different magnetic fields, magnetic hysteresis and AC susceptibility. The calculating results of geometrical frustration show that nonmagnetic Li + -doping destroyed the frustrated kagome lattice,induced the competition between ferromagnetic and antiferromagnetic interaction, and made the system present spin glass state.%采用固相烧结法制备尖晶石结构 Li1.33Mn1.67O4 样品.不同磁场下的直流磁化率曲线、磁滞回线和交流磁化率均表明该样品在低温呈团簇自旋玻璃态.通过计算材料的几何失措因子,可知掺杂非磁性Li离子破坏了失措的Kagome点阵,从而诱导铁磁与反铁磁相互作用的竞争,使体系呈自旋玻璃态.

  20. Thermally-induced electronic relaxation in structurally-modified Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} spinel ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, O., E-mail: shpotyuk@novas.lviv.ua [Institute of Materials, Scientific Research Company “Carat”, 202, Stryjska Street, Lviv 79031 (Ukraine); Institute of Physics, Jan Dlugosz University, 13/15, al. Armii Krajowej, Czestochowa 42200 Poland (Poland); Balitska, V. [Institute of Materials, Scientific Research Company “Carat”, 202, Stryjska Street, Lviv 79031 (Ukraine); Lviv State University of Vital Activity Safety, 35, Kleparivska Street, Lviv 79007 (Ukraine); Brunner, M. [Fachhochschule Köln/University of Applied Sciences, 2, Betzdorfer Strasse, Köln 50679 (Germany); Hadzaman, I. [Institute of Materials, Scientific Research Company “Carat”, 202, Stryjska Street, Lviv 79031 (Ukraine); Drohobych Ivan Franko State Pedagogical University, 24, I. Franko Street, Drohobych 82100 (Ukraine); Klym, H. [Institute of Materials, Scientific Research Company “Carat”, 202, Stryjska Street, Lviv 79031 (Ukraine); Lviv Polytechnic National University, 12, Bandera Street, Lviv 79013 (Ukraine)

    2015-02-15

    Thermally-induced electronic relaxation in structurally-modified Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} spinel ceramics is shown to be adequately described by stretched exponential function on time. This kinetics is defined by microsctructure perfectness of the relaxing media, showing obvious onset to stretched exponential behaviour with non-exponentionality index attaining close to 0.43 values for high-monolith ceramics and smaller ones in fine-grained ceramics. Percolation threshold in relaxation-degradation kinetics is detected for ceramics with 10% of NiO extractions, showing the smallest but most prolonged single-path degradation effect. This finding is treated in terms of Phillips’ axiomatic diffusion-to-trap model, where only one of two relaxation channels (caused by operative short-range forces) occurs to be effective, while additional non-operative channels contribute to electronic relaxation in fine-grained ceramics.

  1. Spinel-embedded lithium-rich oxide composites for Li-ion batteries

    Science.gov (United States)

    Park, Kwangjin; Yeon, Donghee; Kim, Jung Hwa; Park, Jin-Hwan; Doo, Seokgwang; Choi, Byungjin

    2017-08-01

    Spinel-embedded lithium-rich oxides are synthesized and their structural phases are analyzed. The type of spinel LiM0.5Mn1.5O4 (M = Ni, Co, Mn) embedded is varied by controlling the spinel composition and content. Of the various composites fabricated with different spinel phases, the LiCo0.5Mn1.5O4-embedded over-lithiated layered oxide (OLO) shows the best electrochemical performance as a cathode because of the absence of a parasitic phase and its high structural stability. The formation energy of the LiCo0.5Mn1.5O4-embedded oxide is determined through first-principles calculations and is found to be lower than that of the pristine oxide as well as other spinel-phase-embedded oxides. It is also observed that use of OLO with optimal embedded spinel LiCo0.5Mn1.5O4 in a cylindrical 18650-type cell results in improvement in the full-cell electrochemical performance.

  2. Phase boundary between cubic B1 and rhombohedral structures in (Mg,Fe)O magnesiowüstite determined by in situ X-ray diffraction measurements

    Science.gov (United States)

    Dymshits, Anna M.; Litasov, Konstantin D.; Shatskiy, Anton; Chanyshev, Artem D.; Podborodnikov, Ivan V.; Higo, Yuji

    2017-06-01

    The phase relations and equation of state of (Mg0.08Fe0.92)O magnesiowüstite (Mw92) have been studied using the Kawai-type high-pressure apparatus coupled with synchrotron radiation. To determine the phase boundary between the NaCl-type cubic (B1) and rhombohedral (rB1) structures in Mw92, in situ X-ray observations were carried out at pressures of 0-35 GPa and temperatures of 300-1473 K. Au and MgO were used as the internal pressure markers and metallic Fe as oxygen fugacity buffer. The phase boundary between B1 and rB1 structures was described by a linear equation P (GPa) = 1.6 + 0.033 × T (K). The Clapeyron slope (dP/dT) determined in this study is close to that obtained at pressures above 70 GPa but steeper than that obtained for FeO. An addition of MgO to FeO structure expands the stability field of the rB1 phase to lower pressures and higher temperatures. Thus, the rB1 phase may be stabilized with respect to the B1 phase at a lower pressures. The pressure-volume-temperature equation of state of B1-Mw92 was determined up to 30 GPa and 1473 K. Fitting the hydrostatic compression data up to 30 GPa with the Birch-Murnaghan equation of state (EoS) yielded: unit cell volume (V 0,T0), 79.23 ± 4 Å3; bulk modulus (K 0,T0), 183 ± 4 GPa; its pressure derivative (K' T ), 4.1 ± 0.4; (∂K 0,T /∂T) = -0.029 ± 0.005 GPa K‒1; a = 3.70 ± 0.27 × 10-5 K-1 and b = 0.47 ± 0.49 × 10-8 K-2, where α0,T = a + bT is the volumetric thermal expansion coefficient. The obtained bulk modulus of Mw92 is very close to the value expected for stoichiometric iron-rich (Mg,Fe)O. This result confirms the idea that the bulk modulus of (Mg,Fe)O is greatly affected by the actual defect structure, caused by either Mg2+ or vacancies.

  3. The Effect of Cr content on the Reflectance Properties of Mg-Spinel

    Science.gov (United States)

    Williams, K. B.; Jackson, C.; Cheek, L.; Prissel, T. C.; Parman, S. W.; Pieters, C. M.

    2012-12-01

    Recent analyses of Moon Mineralogy Mapper (M3) data have identified an Mg-spinel lithology previously unobserved on the lunar surface [1,2]. Although some examples of chromite have been identified in M3 spectra for the Sinus Aestuum region [3], most spinel observations thus far appear to be Mg-Al spinel. This study seeks to identify the influence of chromium content on spectral characteristics of synthetic spinel in order to provide a calibration for interpreting spinel composition from M3 observations. Experiments to constrain the Cr and Fe content of the Mg-rich spinel will help characterize the melt involved in its formation, providing valuable information for models of its petrogenesis. Previous studies indicate that spinel displays a 2 μm absorption, corresponding to tetrahedrally coordinated Fe2+. At FeO contents ≥5 wt% [4], synthetic spinel have a 1 μm octahedral absorption due to the availability of Fe2+ to occupy additional sites in the mineral structure [5]. A separate absorption, centered at 0.55 μm, has been attributed to Cr3+. Given the competition between Cr3+ and Al3+ for octahedral crystallographic sites in spinel, the presence of Cr may influence the strength of the 1 μm iron absorption. Fe content and grain size have well-known effects on spectral reflectance band depth, however due to competition for octahedral sites the effect of Cr on reflectance properties within the 0.55-1 μm wavelengths has yet to be clearly identified. Two preliminary experiments successfully produced Mg-spinel containing Cr in octahedral sites, as evidenced by a well-defined 0.55 μm absorption in the spectra. The samples were produced by mixing reagent-grade oxide powders in approximately stoichiometric proportions, and sintering in a horizontal gas mixing furnace at fO2 IW for 72 hours. Sample 1 (mixed with Al2O3 in excess) resulted in spinel with 6% Cr2O3, 6% FeO. Sample 2 (mixed with stoichiometric Al2O3) contained 5% Cr2O3, 5% FeO. Microprobe analyses of this

  4. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1990-12-01

    Laboratories, Inc. 3. Structural Analysis Reflection high-energy electron diffraction performed during growth indicated that the BGaN film remained...was used (Hitachi H-800) to more closely examine the microstructural evolution of the BN/ BGaN /GaN epitaxial films. Cross-section TEM specimens were... BGaN layer to be a mixture of cubic and wurtzitic phases. This layer was heavily faulted. The latter phenomenon is to be expected given the high

  5. Exploiting the P L2,3 absorption edge for optics: spectroscopic and structural characterization of cubic boron phosphide thin films

    NARCIS (Netherlands)

    Huber, S.P.; Medvedev, V.V.; Meyer-Ilse, J.; Gullikson, E.; Padavala, B.; Edgar, J.H.; Sturm, J.M.; Kruijs, van de R.W.E.; Prendergast, D.; Bijkerk, F.

    2016-01-01

    The transmission of cubic boron phosphide (c-BP) thin films, prepared by chemical vapor deposition (CVD), was evaluated near the phosphorous L2,3 and boron K absorption edge. The c-BP films were analyzed with transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray ab

  6. Thermobarometry for spinel lherzolite xenoliths in alkali basalts

    Science.gov (United States)

    Ozawa, Kazuhito; Youbi, Nasrrddine; Boumehdi, Moulay Ahmed; Nagahara, Hiroko

    2016-04-01

    Application of geothermobarometers to peridotite xenoliths has been providing very useful information on thermal and chemical structure of lithospheric or asthenospheric mantle at the time of almost instantaneous sampling by the host magmas, based on which various thermal (e.g., McKenzie et al., 2005), chemical (e.g., Griffin et al., 2003), and rheological (e.g., Ave Lallemant et al., 1980) models of lithosphere have been constructed. Geothermobarometry for garnet or plagioclase-bearing lithologies provide accurate pressure estimation, but this is not the case for the spinel peridotites, which are frequently sampled from Phanerozoic provinces in various tectonic environments (Nixon and Davies, 1987). There are several geobarometers proposed for spinel lherzolite, such as single pyroxene geothermobarometer (Mercier, 1980) and geothermobarometer based on Ca exchange between olivine and clinopyroxene (Köhler and Brey, 1990), but they have essential problems and it is usually believed that appropriated barometers do not exist for spinel lherzolites (O'Reilly et al., 1997; Medaris et al., 1999). It is thus imperative to develop reliable barometry for spinel peridotite xenoliths. We have developed barometry for spinel peridotite xenoliths by exploiting small differences in pressure dependence in relevant reactions, whose calibration was made through careful evaluation of volume changes of the reactions. This is augmented with higher levels of care in application of barometer by choosing mineral domains and their chemical components that are in equilibrium as close as possible. This is necessary because such barometry is very sensitive to changes in chemical composition induced by transient state of the system possibly owing to pressure and temperature changes as well as chemical modification, forming chemical heterogeneity or zoning frequently reported from various mantle xenoliths (Smith, 1999). Thus very carful treatment of heterogeneity, which might be trivial for

  7. Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl{sub 2}O{sub 4}, ZnGa{sub 2}O{sub 4} and ZnIn{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Dixit, H; Saniz, R; Lamoen, D; Partoens, B [CMT-group and EMAT, Departement Fysica, Universiteit Antwerpen Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Tandon, N [Instituut voor Kern- en Stralingsfysica, K U Leuven Celestijnenlaan 200D, B-3001 Leuven (Belgium); Cottenier, S; Van Speybroeck, V; Waroquier, M, E-mail: Hemant.Dixit@ua.ac.be [Center for Molecular Modeling, Ghent University Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2011-06-15

    We examine the electronic structure of the family of ternary zinc spinel oxides ZnX{sub 2}O{sub 4} (X=Al, Ga and In). The band gap of ZnAl{sub 2}O{sub 4} calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.8-3.9 eV. The DFT band gap of ZnGa{sub 2}O{sub 4} is 2.82 eV and is underestimated compared with the experimental value of 4.4-5.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl{sub 2}O{sub 4} probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified Becke-Johnson (MBJ) potential approximation, to calculate the band gap of ZnX{sub 2}O{sub 4}. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl{sub 2}O{sub 4}, the predicted band gap values are >6 eV, i.e. {approx}2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.

  8. The Cd{sub (1-x)}Mn{sub (x)}In{sub 2}S{sub 4} (0.5{<=}x{<=}1.0) spinel system: an X-ray powder diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, G.E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Betancourt, L.; Sagredo, V. [Laboratorio de Magnetismo, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Moron, M.C. [Instituto de Ciencia de Materiales de Aragon, C.S.I.C. - Universidad de Zaragoza, 50009, Zaragoza (Spain)

    2006-12-15

    Compositions of the Cd{sub (1-x)}Mn{sub (x)}In{sub 2}S{sub 4} system (0.5 {<=}x{<=} 1.0) were synthesized by the melt and annealing technique and grown by the chemical vapor transport method. The magnetic cation distributions have been estimated by X-ray powder diffraction structure refinements using the Rietveld method. These alloys form a solid solution in all the range of compositions and crystallize with cubic symmetry in the space group Fd 3m. All phases show a spinel structure with a random arrangement of cations. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Low temperature formation of higher-k cubic phase HfO{sub 2} by atomic layer deposition on GeO{sub x}/Ge structures fabricated by in-situ thermal oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, R., E-mail: zhang@mosfet.t.u-tokyo.ac.jp [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Department of Information Science and Electronic Engineering, Zhejiang University, 38 Zheda Road, Hangzhou 310027 (China); Huang, P.-C.; Taoka, N.; Yokoyama, M.; Takenaka, M.; Takagi, S. [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan)

    2016-02-01

    We have demonstrated a low temperature formation (300 °C) of higher-k HfO{sub 2} using atomic layer deposition (ALD) on an in-situ thermal oxidation GeO{sub x} interfacial layer. It is found that the cubic phase is dominant in the HfO{sub 2} film with an epitaxial-like growth behavior. The maximum permittivity of 42 is obtained for an ALD HfO{sub 2} film on a 1-nm-thick GeO{sub x} form by the in-situ thermal oxidation. It is suggested from physical analyses that the crystallization of cubic phase HfO{sub 2} can be induced by the formation of six-fold crystalline GeO{sub x} structures in the underlying GeO{sub x} interfacial layer.

  10. Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations.

    Science.gov (United States)

    Chartier, Alain; Golovchuk, Bogdan; Gossé, Stéphane; Van Brutzel, Laurent

    2013-10-07

    A novel empirical potential has been developed to evaluate the thermodynamic stability of Ni(1-x)Fe(x)Cr2O4 spinels. The simulations confirm the hypothesis that the NiCr2O4-FeCr2O4 pseudo-binary has normal structure spinel up to 1000 K and stabilizes as a solid solution. However, the disordering energy (normal to inverse spinel) is found higher for FeCr2O4 than for NiCr2O4 spinel. The formation energies of tilt, twist, and random grain boundaries have been calculated in pure NiCr2O4 and FeCr2O4. The same behavior has been found for both spinels. Detail analysis of the grain boundaries structure shows that the cation coordination number is a key parameter for the stability of the grain boundaries. With this criterion, we evidenced that the structural and energetic differences are caused only by nickel and iron cations.

  11. Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

    DEFF Research Database (Denmark)

    Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

    2008-01-01

    We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock...... copolymers. Aqueous solutions of F127 copolymers used as received form fee ordered micellar structure. Copolymers depleted with respect to the diblock impurity, resulting in a pure PEO-PPO-PEO triblock copolymer system, form bcc ordered micelles within the major parts of the gel phase. However, close...

  12. Crystal Structure of Garnet-Related Li-Ion Conductor Li7–3x Ga x La3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    OpenAIRE

    Wagner, Reinhard; Redhammer, Günther J.; Rettenwander, Daniel; Senyshyn, Anatoliy; Schmidt, Walter; Wilkening, Martin; Amthauer, Georg

    2016-01-01

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga3+ shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characteriz...

  13. Structural stabilities, surface morphologies and electronic properties of spinel LiTi2O4 as anode materials for lithium-ion battery: A first-principles investigation

    Science.gov (United States)

    Wang, Qi; Yu, Hai-Tao; Xie, Ying; Li, Ming-Xia; Yi, Ting-Feng; Guo, Chen-Feng; Song, Qing-Shan; Lou, Ming; Fan, Shan-Shan

    2016-07-01

    The thermodynamic stabilities, surface morphologies, and electronic structures of the LiTi2O4 compound were investigated by the first-principles methods. The formation enthalpies and lattice constants of LixTi2O4 decrease at first and then increase again. This phenomenon is related to the balance between Lisbnd O attractions and Lisbnd Li repulsions. Population analysis revealed that pure ionic and strong covalent bonds are formed respectively between lithium and oxygen and between titanium and oxygen in LiTi2O4 material. These interactions are very crucial for the thermodynamic stability of the compounds. The surface stability was considered as functions of the chemical potentials, and five terminations, (100)-Ti2O4, (110)-Ti2O4, (210)-Ti2O4, (111)-LiTiO4, and (310)-Ti2O8ones, are dominant in the stability diagram. Our calculation showed that a particle morphology with mono (110) facet can be obtained at Ti- and/or O-moderate conditions, and this morphology will be very helpful for improving the rate performance of the material via reduction of the lithium diffusion distance. Furthermore, partially filled electronic states at the Fermi energy were confirmed for bulk LiTi2O4 and some of the surfaces, and they are responsible for the excellent electronic conductivity of the material. Further calculations showed that the work functions are sensitive to the stoichiometry of the surfaces.

  14. The effect of temperature on the structure and magnetic properties of Co0.5Ni0.5Fe2O4 spinel nanoferrite

    Science.gov (United States)

    Abdallah, Hafiz M. I.; Moyo, Thomas; Ngema, Nokwanda

    2015-11-01

    Nanocrystalline Co0.5Ni05Fe2O4 ferrite with average crystallite size of 7.6 nm and lattice constant of 0.8372 nm was synthesized via a glycol-thermal process. The structure parameters and morphology of the as-synthesized sample and annealed samples were characterized by XRD, EDX, FTIR, HRSEM and HRTEM. The hyperfine interactions, iron distribution on the tetrahedral and octahedral sites for the as-synthesized sample and samples annealed at 500 °C were deduced by Mössbauer spectroscopy measurements at 300 K. The magnetization measurements for the as-synthesized and annealed samples (300-900 °C) were obtained by a vibrating sample magnetometer on a cryogen free measurement system at different isothermal temperatures (4-300 K) in external applied magnetic fields of ±5 T. The temperature dependence of the magnetic properties such as coercive field, saturation magnetization, remanent magnetization and squareness of hysteresis loops were investigated. The sample transformed from single-domain to multi-domain configuration at particle size of about 31 nm. At 300 K, the sample annealed at 700 °C exhibits a maximum coercivity. The as-prepared sample shows a substantial increase in coercivity from 0.182 kOe at 300 K to 6.018 kOe at 4 K.

  15. Preparation of cubic Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} solid electrolyte using a nano-sized core–shell structured precursor

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanhua; Cai, Jin [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Chen, Fei, E-mail: chenfei027@gmail.com [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Massachusetts Institute of Technology, 77 Massachusetts Avenue, W20-021 Cambridge, MA 02139-4307 (United States); Tu, Rong; Shen, Qiang; Zhang, Xulong [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zhang, Lianmeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Massachusetts Institute of Technology, 77 Massachusetts Avenue, W20-021 Cambridge, MA 02139-4307 (United States)

    2015-09-25

    Highlights: • A core–shell nano-sized precursor was synthesized by a two-step precipitation. • Cubic LLZO dense body was obtained at low temperatures by the novel precursor. • The cubic LLZO sintered body showed an extremely high Li ionic conductivity. - Abstract: Nano-sized Al-doped Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} (LLZO) precursor is successfully synthesized by a novel two-step precipitation method. Microstructure and thermal behavior of the prepared LLZO precursor powders and properties of the sintered LLZO pellets are comprehensively investigated. Results show that the obtained precursor powders have a special core–shell structure that a coating of Li{sub 2}C{sub 2}O{sub 4} covers on the surface of the lanthanum and zirconium co-precipitate products. Pure cubic LLZO powders can be obtained at a low calcination temperature of 900 °C. Sample sintered by field assisted sintering technology at 1000 °C has a high relative density of 96.5% with a total ionic conductivity of as high as 3.32 × 10{sup −4} S cm{sup −1} (corresponding to the activation energy of 0.32 eV) at room temperature. The reported method provides a simple and low-temperature synthesis of high quality LLZO solid electrolytes.

  16. Magnetism and electronic structure for RMn{sub 2} (R=Y and lanthanoids) with the cubic Laves phase (C15) structure

    Energy Technology Data Exchange (ETDEWEB)

    Terao, Kiyosi E-mail: terk005@gipac.shinshu-u.ac.jp; Yamada, Hideji

    2004-05-01

    Ab initio calculations for the electronic structure are carried out by means of LMTO-ASA with and without the GGA correction. The observed antiferromagnetic state with complicated spin configuration has slightly higher energy than that with the layered spin configuration near the observed volume and slightly lower than that for larger volume. In ferromagnetic configuration, Mn moment shows complicated dependence on volume and magnetic field.

  17. Microwave dielectric properties of spinel-structured Li0.5Ga2.5O4 ceramics with cation ordering on octahedral sites

    Science.gov (United States)

    Takahashi, Susumu; Kan, Akinori; Ogawa, Hirotaka

    2016-10-01

    The effect of firing temperature on the cation distributions of Li+ and Ga3+ in the tetrahedral and octahedral sites of Li0.5Ga2.5O4 ceramics was investigated and the microwave dielectric properties of the ceramics were also characterized in this study. 7Li and 71Ga solid-state nuclear magnetic resonance (NMR) spectra revealed the preferential occupations of the Ga3+ cations in tetrahedral sites of the Li0.5Ga2.5O4 ceramics, whereas the octahedral sites of the ceramics were occupied by the Li+ and Ga3+ cations. Moreover, the order/disorder behavior of Li+ and Ga3+ cations on the octahedral sites was examined by Raman spectroscopy and crystal structure refinements; the fractions of disordered (Fd3m) Li0.5Ga2.5O4 ceramic increased from 0.9 to 10.3%, depending on the firing temperature. From this result, it is considered that the coexistence of the ordered (P4332) and disordered Li0.5Ga2.5O4 ceramics is suggested. As a result, the covalency of the cation-oxygen bonds in the GaO4 tetrahedron and MO6 octahedron (M = Li+ and Ga3+) was strongly affected by the order/disorder behavior of the Li+ and Ga3+ cation in the tetrahedral and octahedral sites. The ɛr of the ceramics increased from 6.1 to 10.1 with increasing firing temperature, depending on the relative density and fraction of the disordered phase. Q · f also markedly improved from 18,546 to 237,962 GHz.

  18. Lattice parameters and stability of the spinel compounds in relation to the ionic radii and electronegativities of constituting chemical elements.

    Science.gov (United States)

    Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata

    2014-05-19

    A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

  19. Co3+-modified Surface of LiMn2O4 Spinel for its Improvement of Electrochemical Properties

    Institute of Scientific and Technical Information of China (English)

    Zishan ZHENG; Zilong TANG; Zhongtai ZHANG; Junbiao LU; Wanci SHEN

    2003-01-01

    Cobalt was used to modify the surface of spinel LiMn2O4 by a solution technique to produce Co3+-modified surface material (COMSM). Cobalt was only doped into the surface of LiMn2O4 spinel. XPS(X-ray photoelectron spectroscopy) analysis confirms the valence state of Co3+. COMSM has stable spinel structure and can prevent active materials from the corrosion of electrolyte. The ICP(inductively coupled plasma) determination of the spinel dissolution in electrolyte showed the content of Mn dissolved from COMSM was smaller than that from the pure spinel. AC impedance patterns show that the charge-transfer resistance (Rct) for COMSM is smaller than that for pure spinel. The particles of COMSM are bigger in size than those of pure spinel according to the micrographs of SEM(scanning electron microscopy). The determinations of the electrochemical characterization show that COMSM has both good cycling performance and high initial capacity of 124.1 mA/h at an average capacity loss of 0.19 mAh/g per cycle.

  20. Syndeformation Chrome Spinels Inclusions in the Plastically Deformed Olivine Aggregates (Kraka Ophiolites, the Southern Urals

    Directory of Open Access Journals (Sweden)

    D. E. Saveliev

    2015-12-01

    Full Text Available This article presents the results of structural, petrographic, mineralogical and chemical studies of dunite veinlets in spinel peridotite from the Kraka ophiolites. It is demonstrated that plastic deformation of polycrystalline olivine, which form dunite, was accompanied by precipitation of impurities (aluminum and chrome as newly formed chrome spinels. The thinnest acicular inclusions of 0.3-0.5 micron thick are aligned in olivine grains along [010] axis. Bigger elongated irregular chrome spinel grains usually occur along grain and sub-grain olivine boundaries, and, occasionally, inside the grains along [100] axis. Alteration from the fine xenomorphic grains of chrome spinels to the bigger idiomorphic crystals was observed. Analogically to dynamic ageing (dispersion hardening in metals, the structural and chemical alterations in dunites are interpreted as deformation induced segregation of impurities. It is suggested that the euhedral chrome spinel grains typical for ophiolitic dunites were formed by coalescence and spheroidization. This process may be a key factor in the formation of ophiolitic chrome ore deposits.

  1. Direct observation of cation distributions of ideal inverse spinel CoFe2O4 nanofibres and correlated magnetic properties

    KAUST Repository

    Zeng, Xue

    2017-04-25

    Low-dimensional spinel ferrites have recently attracted increasing attention because their tunable magnetic properties make them attractive candidates as spin-filtering tunnel barriers in spintronic devices and as magnetic components in artificial multiferroic heterostructures. Although we know that the distribution of cations (Fe3+ and Co2+) in a spinel structure governs its magnetic properties, their distribution in the so-called ideal inverse spinel structure of a ferrite, CoFe2O4, has not yet been imaged with sub-ångstrom resolution. In this work, we fill this gap in evidence by reporting a direct observation of the distribution of cations in an ideal inverse spinel structure of CoFe2O4 nanofibres using aberration-corrected transmission electron microscopy (TEM). The ordering of Co2+ and Fe3+ at the octahedral sites imaged along either [001], [011] or [-112] orientation was identified as 1 : 1, in accordance with the ideal inverse spinel structure. The saturation magnetisation calculated based on the crystal structure as determined from the TEM image is in good agreement with that measured experimentally on the spinel CoFe2O4 nanofibres, further confirming results from TEM.

  2. Neutron scattering studies of a frustrated spinel antiferromagnet in zero and high magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, M [Quantum Beam Science Directorate, Japan Atomic Energy Agency (JAEA), Tokai, Ibaraki 319-1195 (Japan)

    2006-11-15

    A review is given of the neutron scattering studies on a frustrated spinel antiferromagnet CdCr{sub 2}O{sub 4}. As observed in ZnCr{sub 2}O{sub 4}, which has been most extensively studied in the Cr-based spinel oxides, CdCr{sub 2}O{sub 4} also shows an antiferromagnetic phase transition and a structural phase transition simultaneously, indicating a strong spin-lattice coupling. The magnetic structure of CdCr{sub 2}O{sub 4}was determined by neutron scattering studies. The neutron scattering study in magnetic field up to 10 T indicates an orientation of magnetic domains.

  3. Structural and magnetic studies of Cr doped nickel ferrite thin films

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Kalpana, E-mail: kalpanapanwar99@gmail.com [Department of Pure & Applied Physics, University of Kota, Kota-324010 (India); Department of Physics, Govt. Women Engg. College, Ajmer-305002 (India); Heda, N. L. [Department of Pure & Applied Physics, University of Kota, Kota-324010 (India); Tiwari, Shailja [Department of Physics, Govt. Women Engg. College, Ajmer-305002 (India); Bapna, Komal; Ahuja, B. L. [Department of Physics, M. L. Sukhadia University, Udaipur-313001 (India); Choudhary, R. J.; Phase, D. M. [UGC-DAE Consortium for Scientific Research, University Campus, Indore-452017 (India)

    2016-05-23

    We have studied the structural and magnetic properties of Cr doped nickel ferrite thin films deposited on Si (100) and Si (111) using pulsed laser deposition technique. The films were deposited under vacuum and substrate temperature was kept at 700°C. X-ray diffraction analysis revealed that films on both substrates have single phase cubic spinel structure. However, the film grown on Si (111) shows better crystalline behavior. Fourier transform infrared spectroscopy suggests that films on both substrates have mixed spinel structure. These films show magnetic hysteresis behavior and magnetization value of film on Si (100) is larger than that on Si (111). It turns out that structural and magnetic properties of these two films are correlated.

  4. Solid state synthesis of extra phase-pure Li4Ti5O12 spinel

    Directory of Open Access Journals (Sweden)

    Veljković I.

    2011-01-01

    Full Text Available Extra phase-pure Li4Ti5O12 spinel with particle sizes less than 500 nm was synthesized by solid state reaction of mechanochemicaly activated mixture of nano anatase and Li2CO3 for a very short annealing time, 4 h at 800°C. Structural and microstructural properties, the mechanism of solid state reaction between anatase and Li2CO3 as well as thermal stability of prepared spinel were investigated using XRPD, SEM and TG/DSC analysis. The mechanism of reaction implies decomposition of Li2CO3 below 250ºC, formation of monoclinic Li2TiO3 as intermediate product between 400 and 600°C and its transformation to Li4Ti5O12 between 600-800ºC. The spinel structure is stable up to 1000ºC when it is decomposed due to Li2O evaporation.

  5. Radiation resistance of (Ni,Fe)Cr{sub 2}O{sub 4} spinels by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Van Brutzel, Laurent, E-mail: laurent.vanbrutzel@cea.fr; Alvarez, Pierre; Chartier, Alain

    2014-05-01

    Molecular dynamics simulations are carried out to study primary radiation damage in NiCr{sub 2}O{sub 4} and FeCr{sub 2}O{sub 4} spinels, which are part of the corrosion layer of the vapour generators used in nuclear reactors. The radiation resistance of both spinels is evaluated by studying point defect recombination processes, threshold displacement energies, and 20 keV displacement cascades initiated with different PKA masses. Results are mainly in agreement with previous studies involving MgAl{sub 2}O{sub 4} showing that radiation facilitates the transition to inverse spinel structure or NaCl structure. However, we find some differences between the two studied spinels indicating that NiCr{sub 2}O{sub 4} is more sensitive to radiation.

  6. Frustration effects in spinel compound GeCo{sub 2}O{sub 4} studied by ultrasound velocity measurements

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Tadataka [Department of Physics, College of Science and Technology (CST), Nihon University, Chiyoda-ku, Tokyo 101-8308 (Japan); Hara, Shigeo; Ikeda, Shin-Ichi, E-mail: tadataka@phys.cst.nihon-u.ac.j [Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan)

    2009-03-01

    Ultrasound velocity measurements of the cubic spinel GeCo{sub 2}O{sub 4} in the single crystal have been performed for the investigations of shear and compression moduli. The shear moduli reveal the absence of Jahn-Teller activity despite the presence of the orbital degeneracy in the Co{sup 2+} ions. This Jahn-Teller inactivity indicates that the intersite orbital-orbital interaction is much stronger than the Jahn-Teller coupling. The compression moduli reveal that the dominant path of the exchange interactions for the antiferromagnetic transition lies in the [111] direction. This exchange-path anisotropy is consistent with the antiferromagnetic structure with the wave vector q || [111], suggesting the presence of bond frustration among several ferromagnetic and antiferromagientic interactions. In the JT-inactive condition, the bond frustration can be induced by geometrical orbital frustration of t{sub 2g}-t{sub 2g} interaction between the Co{sup 2+} ions which can be realized in the pyrochlore lattice of the high spin Co{sup 2+} with t{sub 2g} -orbital degeneracy. In GeCo{sub 2}O{sub 4}, the tetragonal elongation below T{sub N} releases the orbital frustration by quenching the orbital degeneracy.

  7. Processing method and process modeling of large aperture transparent magnesium aluminate spinel domes

    Science.gov (United States)

    Yu, Jian; McWilliams, Brandon; Kilczewski, Steven; Gilde, Gary; Lidie, Ashley; Sands, James

    2009-05-01

    Polycrystalline spinel serves as an alternative to materials such as sapphire and magnesium fluoride that are currently being used in electromagnetic window applications such as missile domes, where high strength, high hardness and high transmittance in the visible and infrared spectra are required. The cubic crystal lattice of spinel imparts an isotropy to the bulk optical property, which eliminates optical distortion due to birefringence that occurs in sapphire and other non-cubic materials. The current study is to find a reliable manufacturing process to produce large magnesium aluminate spinel domes from powder consolidation efficiently. A binder-less dry ball milling process was used to deflocculate the spinel powder to increase its fluidity in an effort to ease the shape-forming. Dry ball milling time trials were conducted at several intervals to determine the appropriate level of time required to break up both the hard and soft agglomerates associated with the virgin spinel powder. The common problems encountered in dry powder shape-forming are crack growth and delamination of the green body during cold isostatic pressing (CIPing). The cracking and the delamination are due to the buildup of stress gradients on the green body that are created by the frictional force between the powder and the die wall or mold wall. To understand the stresses during the CIPing process, a finite element analysis of stresses on the green body was conducted. The simulation was used to evaluate the effect of die tooling and process characteristics on the development of stress gradients in the green body dome. Additionally, the effect of friction between the die wall and powder was examined by the simulation. It was found that by mitigating the frictional forces, cracking and delamination on the green body could be eliminated. A stepped-pressure CIPing technique was developed to reduce stress gradient build-up during CIPing. Also, oleic acid lubricant was applied to the die wall to

  8. Crystal Structure of Garnet-Related Li-Ion Conductor Li7-3x Ga x La3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    Science.gov (United States)

    Wagner, Reinhard; Redhammer, Günther J; Rettenwander, Daniel; Senyshyn, Anatoliy; Schmidt, Walter; Wilkening, Martin; Amthauer, Georg

    2016-03-22

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga(3+) shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characterization of Ga-stabilized LLZO is performed by means of single-crystal X-ray diffraction. Coarse-grained samples with crystal sizes of several hundred micrometers are obtained by solid-state reaction. Single-crystal X-ray diffraction results show that Li7-3x Ga x La3Zr2O12 with x > 0.07 crystallizes in the acentric cubic space group I-43d. This is the first definite record of this cubic modification for LLZO materials and might explain the superior electrochemical performance of Ga-stabilized LLZO compared to its Al-stabilized counterpart. The phase transition seems to be caused by the site preference of Ga(3+). (7)Li NMR spectroscopy indicates an additional Li-ion diffusion process for LLZO with space group I-43d compared to space group Ia-3d. Despite all efforts undertaken to reveal structure-property relationships for this class of materials, this study highlights the potential for new discoveries.

  9. Porous nanoarchitectures of spinel-type transition metal oxides for electrochemical energy storage systems.

    Science.gov (United States)

    Park, Min-Sik; Kim, Jeonghun; Kim, Ki Jae; Lee, Jong-Won; Kim, Jung Ho; Yamauchi, Yusuke

    2015-12-14

    Transition metal oxides possessing two kinds of metals (denoted as AxB3-xO4, which is generally defined as a spinel structure; A, B = Co, Ni, Zn, Mn, Fe, etc.), with stoichiometric or even non-stoichiometric compositions, have recently attracted great interest in electrochemical energy storage systems (ESSs). The spinel-type transition metal oxides exhibit outstanding electrochemical activity and stability, and thus, they can play a key role in realising cost-effective and environmentally friendly ESSs. Moreover, porous nanoarchitectures can offer a large number of electrochemically active sites and, at the same time, facilitate transport of charge carriers (electrons and ions) during energy storage reactions. In the design of spinel-type transition metal oxides for energy storage applications, therefore, nanostructural engineering is one of the most essential approaches to achieving high electrochemical performance in ESSs. In this perspective, we introduce spinel-type transition metal oxides with various transition metals and present recent research advances in material design of spinel-type transition metal oxides with tunable architectures (shape, porosity, and size) and compositions on the micro- and nano-scale. Furthermore, their technological applications as electrode materials for next-generation ESSs, including metal-air batteries, lithium-ion batteries, and supercapacitors, are discussed.

  10. Transparent magnesium aluminate spinel: a prospective biomaterial for esthetic orthodontic brackets.

    Science.gov (United States)

    Krishnan, Manu; Tiwari, Brijesh; Seema, Saraswathy; Kalra, Namitha; Biswas, Papiya; Rajeswari, Kotikalapudi; Suresh, Madireddy Buchi; Johnson, Roy; Gokhale, Nitin M; Iyer, Satish R; Londhe, Sanjay; Arora, Vimal; Tripathi, Rajendra P

    2014-11-01

    Adult orthodontics is recently gaining popularity due to its importance in esthetics, oral and general health. However, none of the currently available alumina or zirconia based ceramic orthodontic brackets meet the esthetic demands of adult patients. Inherent hexagonal lattice structure and associated birefringence limits the visible light transmission in polycrystalline alumina and make them appear white and non transparent. Hence focus of the present study was to assess the feasibility of using magnesium aluminate (MgAl2O4) spinel; a member of the transparent ceramic family for esthetic orthodontic brackets. Transparent spinel specimens were developed from commercially available white spinel powder through colloidal shaping followed by pressureless sintering and hot isostatic pressing at optimum conditions of temperature and pressure. Samples were characterized for chemical composition, phases, density, hardness, flexural strength, fracture toughness and optical transmission. Biocompatibility was evaluated with in-vitro cell line experiments for cytotoxicity, apoptosis and genotoxicity. Results showed that transparent spinel samples had requisite physico-chemical, mechanical, optical and excellent biocompatibility for fabricating orthodontic brackets. Transparent spinel developed through this method demonstrated its possibility as a prospective biomaterial for developing esthetic orthodontic brackets.

  11. Micromagnetic simulations of spinel ferrite particles

    Energy Technology Data Exchange (ETDEWEB)

    Dantas, Christine C., E-mail: ccdantas@iae.cta.b [Divisao de Materiais (AMR), Instituto de Aeronautica e Espaco (IAE), Departamento de Ciencia e Tecnologia Aeroespacial - DCTA (Brazil); Gama, Adriana M., E-mail: adriana-gama@uol.com.b [Divisao de Materiais (AMR), Instituto de Aeronautica e Espaco (IAE), Departamento de Ciencia e Tecnologia Aeroespacial - DCTA (Brazil)

    2010-10-15

    This paper presents the results of simulations of the magnetization field ac response (at 2-12 GHz) of various submicron ferrite particles (cylindrical dots). The ferrites in the present simulations have the spinel structure, expressed here by M{sub 1}-{sub n}Zn{sub n}Fe{sub 2}O{sub 4} (where M stands for a divalent metal), and the parameters chosen were the following: (a) for n=0: M={l_brace}Fe, Mn, Co, Ni, Mg, Cu {r_brace}; (b) for n=0.1: M = {l_brace}Fe, Mg{r_brace} (mixed ferrites). These runs represent full 3D micromagnetic (one-particle) ferrite simulations. We find evidences of confined spin waves in all simulations, as well as a complex behavior nearby the main resonance peak in the case of the M = {l_brace}Mg, Cu{r_brace} ferrites. A comparison of the n=0 and n=0.1 cases for fixed M reveals a significant change in the spectra in M = Mg ferrites, but only a minor change in the M=Fe case. An additional larger scale simulation of a 3 by 3 particle array was performed using similar conditions of the Fe{sub 3}O{sub 4} (magnetite; n=0, M = Fe) one-particle simulation. We find that the main resonance peak of the Fe{sub 3}O{sub 4} one-particle simulation is disfigured in the corresponding 3 by 3 particle simulation, indicating the extent to which dipolar interactions are able to affect the main resonance peak in that magnetic compound.

  12. Dopants and defects in conductive oxide spinels

    Science.gov (United States)

    Zakutayev, Andriy; Perkins, John; Parilla, Phillip; Paudel, Tula; Lany, Staphan; Ginely, David; Zunger, Alex

    2011-03-01

    We will discuss the effects of extrinsic and intrinsic imperfections (dopants and defects) in a group of conductive oxide materials related to Co3O4. Co3O4 is a spinel with Co2+ and Co3+ on tetrahedral and octahedral sites, respectively. Doping of Co3O4 with Zn and Ni represent two limiting cases: Zn2+ ions have a preference to occupy tetrahedral (Co2+) sites and are predicted to be unable to dope effectively; Ni2+ ions have a preference to occupy octahedral (Co3+) sites, so these atoms are expected to be efficient dopants. We found that substitution of Co3O4 spinel with up to 33 percent of Zn and Ni results in formation of ZnCo2O4 normal spinel and NiCo2O4 inverse spinel, and causes 100-fold and 1000-fold increases in conductivity, respectively, matching the predicted trend. Increase in Zn and Ni concentraion up to 40 percent cause phase separation of ZnO and NiO and leveling out of the conductivity. The conductivity decreases sharply above 50-60 percent Zn and Ni substitution level. Small differences with the theoretical predictions may be explained by non-equilibrium character of the thin film deposition process. This work was supported by the ``Center for Inverse Design'' EFRC of the Department of Energy.

  13. The Coulombic Lattice Potential of Ionic Compounds: The Cubic Perovskites.

    Science.gov (United States)

    Francisco, E.; And Others

    1988-01-01

    Presents coulombic models representing the particles of a system by point charges interacting through Coulomb's law to explain coulombic lattice potential. Uses rubidium manganese trifluoride as an example of cubic perovskite structure. Discusses the effects on cluster properties. (CW)

  14. Face-Centered-Cubic Nanostructured Polymer Foams

    Science.gov (United States)

    Cui, C.; Baughman, R. H.; Liu, L. M.; Zakhidov, A. A.; Khayrullin, I. I.

    1998-03-01

    Beautifully iridescent polymer foams having Fm-3m cubic symmetry and periodicities on the scale of the wavelength of light have been synthesized by the templating of porous synthetic opals. These fabrication processes involve the filling of porous SiO2 opals (with typical cubic lattice parameters of 250 nm) with either polymers or polymer precursors, polymerization of the precursors if necessary, and removal of the fcc array of SiO2 balls to provide an all-polymer structure. The structures of these foams are similar to periodic minimal surfaces, although the Gaussian curvature can have both positive and negative values. Depending upon whether the internal surfaces of the opal are polymer filled or polymer coated, the polymer replica has either one or two sets of independent channels. We fill these channels with semiconductors, metals, or superconductors to provide electronic and optical materials with novel properties dependent on the nanoscale periodicity.

  15. Analytical Description of Degradation-Relaxation Transformations in Nanoinhomogeneous Spinel Ceramics

    Science.gov (United States)

    Shpotyuk, O.; Brunner, M.; Hadzaman, I.; Balitska, V.; Klym, H.

    2016-11-01

    Mathematical models of degradation-relaxation kinetics are considered for jammed thick-film systems composed of screen-printed spinel Cu0.1Ni0.1Co1.6Mn1.2O4 and conductive Ag or Ag-Pd alloys. Structurally intrinsic nanoinhomogeneous ceramics due to Ag and Ag-Pd diffusing agents embedded in a spinel phase environment are shown to define governing kinetics of thermally induced degradation under 170 °C obeying an obvious non-exponential behavior in a negative relative resistance drift. The characteristic stretched-to-compressed exponential crossover is detected for degradation-relaxation kinetics in thick-film systems with conductive contacts made of Ag-Pd and Ag alloys. Under essential migration of a conductive phase, Ag penetrates thick-film spinel ceramics via a considerable two-step diffusing process.

  16. Crystal Structure of Garnet-Related Li-Ion Conductor Li7–3xGaxLa3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    Science.gov (United States)

    2016-01-01

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga3+ shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characterization of Ga-stabilized LLZO is performed by means of single-crystal X-ray diffraction. Coarse-grained samples with crystal sizes of several hundred micrometers are obtained by solid-state reaction. Single-crystal X-ray diffraction results show that Li7–3xGaxLa3Zr2O12 with x > 0.07 crystallizes in the acentric cubic space group I-43d. This is the first definite record of this cubic modification for LLZO materials and might explain the superior electrochemical performance of Ga-stabilized LLZO compared to its Al-stabilized counterpart. The phase transition seems to be caused by the site preference of Ga3+. 7Li NMR spectroscopy indicates an additional Li-ion diffusion process for LLZO with space group I-43d compared to space group Ia-3d. Despite all efforts undertaken to reveal structure–property relationships for this class of materials, this study highlights the potential for new discoveries. PMID:27019548

  17. Enhanced electrochemical performances of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} spinel via ethylene glycol-assisted synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xianfa; Liu Jing [Institute of Functional Materials, Department of Chemistry, Northeast Normal University, Changchun, Jilin 130024 (China); LIB Engineering Laboratory, Materials Science and Technology Center, Changchun, Jilin 130024 (China); Yu Haiying [College of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); Yang Guiling; Wang Jiawei; Yu Zijia; Xie Haiming [Institute of Functional Materials, Department of Chemistry, Northeast Normal University, Changchun, Jilin 130024 (China); LIB Engineering Laboratory, Materials Science and Technology Center, Changchun, Jilin 130024 (China); Wang Rongshun, E-mail: wangrs@nenu.edu.c [Institute of Functional Materials, Department of Chemistry, Northeast Normal University, Changchun, Jilin 130024 (China); LIB Engineering Laboratory, Materials Science and Technology Center, Changchun, Jilin 130024 (China)

    2010-02-28

    A simple and effective method, ethylene glycol-assisted co-precipitation method, has been employed to synthesize LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} spinel. As a chelating agent, ethylene glycol can realize the homogenous distributions of metal ions at the atomic scale and prevent the growth of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} particles. XRD reveals that the prepared material is a pure-phase cubic spinel structure (Fd3m) without any impurities. SEM images show that it has an agglomerate structure with the primary particle size of less than 100 nm. Electrochemical tests demonstrate that the as-prepared LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} possesses high capacity and excellent rate capability. At 0.1 C rate, it shows a discharge capacity of 137 mAh g{sup -1} which is about 93.4% of the theoretical capacity (146.7 mAh g{sup -1}). At the high rate of 5 C, it can still deliver a discharge capacity of 117 mAh g{sup -1} with excellent capacity retention rate of more than 95% after 50 cycles. These results show that the as-prepared LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} is a promising cathode material for high power Li-ion batteries.

  18. A Cubic Tree Taper Model

    National Research Council Canada - National Science Library

    Goodwin, Adrian N

    2009-01-01

    A flexible tree taper model based on a cubic polynomial is described. It is algebraically invertible and integrable, and can be constrained by one or two diameters, neither of which need be diameter at breast height (DBH...

  19. Chemical and physical characterizations of spinel ferrite nanoparticles containing Nd and B elements.

    Science.gov (United States)

    Iwamoto, Takashi; Komorida, Yuki; Mito, Masaki; Takahara, Atsushi

    2010-05-15

    We first succeeded in synthesizing ferrite nanoparticles containing Nd and B elements by a chemical route using a polyol process. The lattice constants of the ferrite nanoparticles were equivalent to 8.39Å of the lattice constant for Fe(3)O(4) with the spinel structure in a bulk state independently of the size in diameter and composition (Fe:Nd:B). The size in diameter was actually dominated by the amount of ligands (oleic acid and oleylamine) coating the nanoparticles and easily tuned by changing refluxing-time under reaction. The spinel-structured ferrite nanoparticles containing Nd and B elements showed large coercivity as compared to Fe(3)O(4) nanoparticles with the spinel structure, which were prepared by the same chemical method. By doping Nd and B elements into the spinel structure of ferrite, magnetic anisotropy increased in comparison with Fe(3)O(4) nanoparticles. According to the analysis of magnetization curve using the modified Langevin function, the ferrite nanoparticles displayed the coexistence of superparamagnetic and antiferromagnetic phases. The ferrite nanoparticles containing Nd and B elements exhibited magnetic core/shell structure on the basis of various magnetic properties. The interface effect between the superparamagnetic core and antiferromagnetic shell might enhance the effective magnetic anisotropy of the ferrite nanoparticles containing Nd and B elements.

  20. Theory of the formation of P4132(P4332)-phase spinels

    Science.gov (United States)

    Talanov, V. M.; Talanov, M. V.; Shirokov, V. B.

    2016-03-01

    A group-theoretical, thermodynamic, and structural study of the formation of P4132( P4332) spinel modification has been performed. In particular, the occurrence of unique hyper-kagome atomic order is analyzed. The critical order parameter inducing a phase transition is established. It is shown that the calculated structure of the low-symmetry P4132( P4332) phase is formed as a result of displacements of atoms of all types and due to the cation and anion ordering. The problem of the occurrence of unique hyper-kagome atomic order in the structures of P4132( P4332) spinel modifications is considered theoretically. It is proven within the Landau theory of phase transitions that the P4132( P4332) phase can be formed from the high-symmetry Fd3 m phase with an ideal spinel structure only as a result of first-order phase transition. Therefore, the formation of hyper-kagome sublattice in the P4132( P4332) phase is accompanied by a significant transformation of the spinel structure.

  1. Distinction of gem spinels from the himalayan mountain belt.

    Science.gov (United States)

    Malsy, Anna; Klemmb, Leonhard

    2010-01-01

    Gem spinel deposits in Myanmar, Vietnam and Tajikistan have their formation in association with Himalayan orogenesis. Gem-quality orange, pink, red and purple spinels from deposits at Mogok (Myanmar), Luc Yen (Vietnam), and Kuh-i-Lal (Tajikistan) have been investigated by 'standard' gemological testing and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Microscopic examination yielded apatite and calcite inclusions together with octahedral negative crystals to be most frequently present in Mogok spinels. The presence of dislocation systems and titanite inclusions are indicative inclusion features for spinels from Luc Yen. Trace elements such as Ti, Fe, Ni, Zn, Zr and Sn differ slightly in spinels from the sources investigated. A distinction of spinels from these deposits is therefore possible by trace element chemistry. This is especially helpful for gem spinels, which often show few inclusions or completely lack inclusion features.

  2. Electronic structure and magnetic properties of doped Al1- x Ti x N ( x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data

    Science.gov (United States)

    Bannikov, V. V.; Beketov, A. R.; Baranov, M. V.; Elagin, A. A.; Kudyakova, V. S.; Shishkin, R. A.

    2016-05-01

    The phase stability, electronic structure, and magnetic properties of Al1- x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low ( x = 0.03) and high ( x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (˜0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1- x Ti x N cubic phases have been considered.

  3. Geometric structure, electronic structure and optical absorption properties of one-dimensional thiolate-protected gold clusters containing a quasi-face-centered-cubic (quasi-fcc) Au-core: a density-functional theoretical study.

    Science.gov (United States)

    Ma, Zhongyun; Wang, Pu; Pei, Yong

    2016-09-29

    Based on the recently reported atomic structures of thiolate-protected Au28(SR)20, Au36(SR)24, Au44(SR)28, and Au52(SR)32 clusters, a family of homogeneous, linear, thiolate-protected gold superstructures containing novel quasi-face-centered-cubic (quasi-fcc) Au-cores is theoretically envisioned, denoted as the Au20+8N(SR)16+4N cluster. By means of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, a unified view of the geometric structure, electronic structure, magic stable size and size-dependent NIR absorption properties of Au20+8N(SR)16+4N clusters is provided. We find that the Au20+8N(SR)16+4N clusters demonstrate oscillating transformation energies dependent on N. The odd-N clusters show more favorable (negative) reaction energies than the even-N clusters. The magic stability of recently reported Au28(SR)20, Au36(SR)24, Au44(SR)28, Au52(SR)32 and Au76(SR)44 clusters can be addressed from the relative reaction energies and geometric distortion of Au-cores. A novel 4N + 4 magic electron-number is suggested for the Au20+8N(SR)16+4N cluster. Using the polyhedral skeletal electron pair theory (PSEPT) and the extended Hückel molecular orbital (EHMO) calculations, we suggest that the magic 4N + 4 electron number is correlated with the quasi-fcc Au-cores, which can be viewed as double helical tetrahedron-Au4 chains. The size-dependent optical absorption properties of Au20+8N(SR)16+4N clusters are revealed based on TD-DFT calculations. We propose that these clusters are potential candidates for the experimental synthesis of atomically precise one-dimensional ligand protected gold superstructures with tunable NIR absorption properties.

  4. Synthesis and characterization of inverse spinels, intercalation materials for Li-ion batteries

    NARCIS (Netherlands)

    Van Landschoot, N.

    2006-01-01

    Chapter 2 describes the solid-state synthesis of LiNiVO4 and LiCoVO4. The materials are prepared at 800C and are phase pure, as shown by X-ray diffraction and have the inverse spinel structure. Due to the solid-state synthesis the particle size is quite large and the particle size distribution is la

  5. SPINEL METAL INTERFACES IN LASER COATED STEELS - A TRANSMISSION ELECTRON-MICROSCOPY STUDY

    NARCIS (Netherlands)

    ZHOU, XB; DEHOSSON, JTM

    1991-01-01

    This paper reports on coating a Duplex steel SAF 2205 and stainless steel 304 by bringing a mixture of Cr2O3 and Fe powder into a laser beam. Transmission electron microscopy reveals that in the case of proper bonding between substrate and coating a spinel structure around the composition FeCr2O4 co

  6. Spinel/Metal Interfaces in Laser Coated Steels : A Transmission Electron Microscopy Study

    NARCIS (Netherlands)

    Zhou, X.B.; Hosson, J.Th.M. De

    1991-01-01

    This paper reports on coating a Duplex steel SAF 2205 and stainless steel 304 by bringing a mixture of Cr2O3 and Fe powder into a laser beam. Transmission electron microscopy reveals that in the case of proper bonding between substrate and coating a spinel structure around the composition FeCr2O4 co

  7. Synthesis and characterization of inverse spinels, intercalation materials for Li-ion batteries

    NARCIS (Netherlands)

    Van Landschoot, N.

    2006-01-01

    Chapter 2 describes the solid-state synthesis of LiNiVO4 and LiCoVO4. The materials are prepared at 800C and are phase pure, as shown by X-ray diffraction and have the inverse spinel structure. Due to the solid-state synthesis the particle size is quite large and the particle size distribution is

  8. Avalanche criticalities and elastic and calorimetric anomalies of the transition from cubic Cu-Al-Ni to a mixture of 18 R and 2 H structures

    Science.gov (United States)

    Vives, Eduard; Baró, Jordi; Gallardo, María Carmen; Martín-Olalla, José-María; Romero, Francisco Javier; Driver, Sarah L.; Carpenter, Michael A.; Salje, Ekhard K. H.; Stipcich, Marcelo; Romero, Ricardo; Planes, Antoni

    2016-07-01

    We studied the two-step martensitic transition of a Cu-Al-Ni shape-memory alloy by calorimetry, acoustic emission (AE), and resonant ultrasound spectroscopy (RUS) measurements. The transition occurs under cooling from the cubic (β , F m 3 m ) parent phase near 242 K to a mixture of orthorhombic 2 H and monoclinic 18 R phases. Heating leads first to the back transformation of small 18 R domains to β and/or 2 H near 255 K, and then to the transformation 2 H to β near 280 K. The total transformation enthalpy is Δ HT=328 ±10 J/mol and is observed as one large latent heat peak under cooling. The back-transformation entropy under heating breaks down into a large component 18 R to β at 255 K and a smaller, smeared component of the transformation 2 H to β near 280 K. The proportions inside the phase mixture depend on the thermal history of the sample. The elastic response of the sample is dominated by large elastic softening during cooling. The weakening of the elastic shear modulus shows a peak at 242 K, which is typical for the formation of complex microstructures. Cooling the sample further leads to additional changes of the microstructure and domain wall freezing, which is seen by gradual elastic hardening and increasing damping of the RUS signal. Heating from 220 K to room temperature leads to elastic anomalies due to the initial transformation, which is now shifted to high temperatures. The transition is smeared over a wider temperature interval and shows strong elastic damping. The shear modulus of the cubic phase is recovered at 280 K. The phase transformation leads to avalanches, which were recorded by AE and by time-resolved calorimetry. The cooling transition shows very extended avalanche signals in calorimetry with power-law distributions. Cooling and heating runs show AE signals over a large temperature interval above 260 K. Splitting the transformation into two martensite phases leads to power-law exponents ɛ ˜2 (β ↔ 18 R ) and ɛ ˜1.5 (β ↔ 2

  9. Synthesis and electrochemical performance of 5V spinel LiNi0.5Mn1.5O4 prepared by solid-state reaction

    Institute of Scientific and Technical Information of China (English)

    SUN Qiang; LI Xin-hai; WANG Zhi-xing; JI Yong

    2009-01-01

    Spinel compound LiNi0.5Mn1.5O4 with high capacity and high rate capability was synthesized by solid-state reaction. At first, MnCl2·4H2O and NiCl2·6H2O were reacted with (NH4)2C2O4·H2O to produce a precursor via a low-temperature solid-state route, then the precursor was reacted with Li2CO3 to synthesize LiNi0.5Mn1.5O4. The effects of calcination temperature and time on the physical properties and electrochemical performance of the products were investigated. Samples were characterized by thermal gravimetric analysis(TGA), scanning electron microscopy(SEM), X-ray diffractometry(XRD), charge-discharge tests and cyclic voltammetry measurements. Scanning electron microscopy(SEM) image shows that as calcination temperature and time increase, the crystallinity of the samples is improved, and their grain sizes are obviously increased. It is found that LiNi0.5Mn1.5O4 calcined at 800 ℃ for 6 h exhibits a typical cubic spinel structure with a space group of Fd3m. Electrochemical tests demonstrate that the sample obtained possesses high capacity and excellent rate capability. When being discharged at a rate as high as 5C after 30 cycles, the as-prepared LiNi0.5Mn1.5O4 powders can still deliver a capacity of 101 mA-h/g, which shows to be a potential cathode material for high power batteries.

  10. Aprotic synthesis and structural determination of the nanosized nonprotonated nu3-octahedral [Pt6Ni38(CO)48]6- hexaanion stabilized as a cubic solvated [NMe4]+ salt.

    Science.gov (United States)

    de Silva, Namal; Dahl, Lawrence F

    2006-10-30

    The nonprotonated member, 1 (n = 6), of the previously established nanosized nu3-octahedral [H(6-n)Pt6Ni38(CO)48]n- series (n = 3-6) has been isolated from an aprotic synthetic route and stabilized as the crystal-ordered cyclohexane/acetonitrile-solvated [NMe4]+ salt. A highly precise X-ray determination (cubic; Pa3; Z = 4 with 1 possessing -3 site symmetry) has allowed a comparative analysis of the nonprotonated pseudo-D3d structure of 1 with the monoprotonated structure of 2 (n = 5), which constitutes the only previously reported complete geometry of any member of this extraordinary Pt6-encapsulated nu3-octahedral Pt6Ni38 cluster series.

  11. Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Eungje; Blauwkamp, Joel; Castro, Fernando C.; Wu, Jinsong; Dravid, Vinayak P.; Yan, Pengfei; Wang, Chongmin; Kim, Soo; Wolverton, Christopher; Benedek, Roy; Dogan, Fulya; Park, Joong Sun; Croy, Jason R.; Thackeray, Michael M.

    2016-10-19

    Recent reports have indicated that a manganese oxide spinel component, when embedded in a relatively small concentration in layered xLi2MnO3(1-x)LiMO2 (M=Ni, Mn, Co) electrode systems, can act as a stabilizer that increases their capacity, rate capability, cycle life, and first-cycle efficiency. These findings prompted us to explore the possibility of exploiting lithiated cobalt oxide spinel stabilizers by taking advantage of (1) the low mobility of cobalt ions relative to manganese and nickel ions in close-packed oxides and (2) their higher potential (~3.6 V vs. Li0) relative to manganese oxide spinels (~2.9 V vs. Li0) for the spinel-to-lithiated spinel electrochemical reaction. In particular, we have revisited the structural and electrochemical properties of lithiated spinels in the LiCo1-xNixO2 (0x0.2) system, first reported almost 25 years ago, by means of high-resolution (synchrotron) X-ray diffraction, transmission electron microscopy, nuclear magnetic resonance spectroscopy, electrochemical cell tests, and theoretical calculations. The results provide a deeper understanding of the complexity of intergrown layered/lithiated spinel LiCo1-xNixO2 structures, when prepared in air between 400 and 800 C, and the impact of structural variations on their electrochemical behavior. These structures, when used in low concentration, offer the possibility of improving the cycling stability, energy, and power of high energy (≥3.5 V) lithium-ion cells.

  12. Exploring Lithium-Cobalt-Nickel-Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells.

    Science.gov (United States)

    Lee, Eungje; Blauwkamp, Joel; Castro, Fernando C; Wu, Jinsong; Dravid, Vinayak P; Yan, Pengfei; Wang, Chongmin; Kim, Soo; Wolverton, Christopher; Benedek, Roy; Dogan, Fulya; Park, Joong Sun; Croy, Jason R; Thackeray, Michael Makepeace

    2016-10-04

    Recent reports have indicated that a manganese oxide spinel component, when embedded in a relatively small concentration in layered xLi2MnO3●(1-x)LiMO2 (M=Ni, Mn, Co) electrode systems, can act as a stabilizer that increases their capacity, rate capability, cycle life, and first-cycle efficiency. These findings prompted us to explore the possibility of exploiting lithiated cobalt oxide spinel stabilizers by taking advantage of (1) the low mobility of cobalt ions relative to manganese and nickel ions in close-packed oxides and (2) their higher potential (~3.6 V vs. Li(0)) relative to manganese oxide spinels (~2.9 V vs. Li(0)) for the spinel-to-lithiated spinel electrochemical reaction. In particular, we have revisited the structural and electrochemical properties of lithiated spinels in the LiCo1-xNixO2 (0≤x≤0.2) system, first reported almost 25 years ago, by means of high-resolution (synchrotron) X-ray diffraction, transmission electron microscopy, nuclear magnetic resonance spectroscopy, electrochemical cell tests, and theoretical calculations. The results provide a deeper understanding of the complexity of intergrown layered/lithiated spinel LiCo1-xNixO2 structures, when prepared in air between 400 and 800 °C, and the impact of structural variations on their electrochemical behavior. These structures, when used in low concentration, offer the possibility of improving the cycling stability, energy, and power of high energy (≥3.5 V) lithium-ion cells.

  13. Ultrahard nanotwinned cubic boron nitride.

    Science.gov (United States)

    Tian, Yongjun; Xu, Bo; Yu, Dongli; Ma, Yanming; Wang, Yanbin; Jiang, Yingbing; Hu, Wentao; Tang, Chengchun; Gao, Yufei; Luo, Kun; Zhao, Zhisheng; Wang, Li-Min; Wen, Bin; He, Julong; Liu, Zhongyuan

    2013-01-17

    Cubic boron nitride (cBN) is a well known superhard material that has a wide range of industrial applications. Nanostructuring of cBN is an effective way to improve its hardness by virtue of the Hall-Petch effect--the tendency for hardness to increase with decreasing grain size. Polycrystalline cBN materials are often synthesized by using the martensitic transformation of a graphite-like BN precursor, in which high pressures and temperatures lead to puckering of the BN layers. Such approaches have led to synthetic polycrystalline cBN having grain sizes as small as ∼14 nm (refs 1, 2, 4, 5). Here we report the formation of cBN with a nanostructure dominated by fine twin domains of average thickness ∼3.8 nm. This nanotwinned cBN was synthesized from specially prepared BN precursor nanoparticles possessing onion-like nested structures with intrinsically puckered BN layers and numerous stacking faults. The resulting nanotwinned cBN bulk samples are optically transparent with a striking combination of physical properties: an extremely high Vickers hardness (exceeding 100 GPa, the optimal hardness of synthetic diamond), a high oxidization temperature (∼1,294 °C) and a large fracture toughness (>12 MPa m(1/2), well beyond the toughness of commercial cemented tungsten carbide, ∼10 MPa m(1/2)). We show that hardening of cBN is continuous with decreasing twin thickness down to the smallest sizes investigated, contrasting with the expected reverse Hall-Petch effect below a critical grain size or the twin thickness of ∼10-15 nm found in metals and alloys.

  14. Universal Reconfiguration of (Hyper-)cubic Robots

    OpenAIRE

    Abel, Zachary; Kominers, Scott D.

    2008-01-01

    We study a simple reconfigurable robot model which has not been previously examined: cubic robots comprised of three-dimensional cubic modules which can slide across each other and rotate about each others' edges. We demonstrate that the cubic robot model is universal, i.e., that an n-module cubic robot can reconfigure itself into any specified n-module configuration. Additionally, we provide an algorithm that efficiently plans and executes cubic robot motion. Our results directly extend to a...

  15. Evaluation of thermobarometry for spinel lherzolite fragments in alkali basalts

    Science.gov (United States)

    Ozawa, Kazuhito; Youbi, Nasrrddine; Boumehdi, Moulay Ahmed; McKenzie, Dan; Nagahara, Hiroko

    2017-04-01

    Geothermobarometry of solid fragments in kimberlite and alkali basalts, generally called "xenoliths", provides information on thermal and chemical structure of lithospheric and asthenospheric mantle, based on which various chemical, thermal, and rheological models of lithosphere have been constructed (e.g., Griffin et al., 2003; McKenzie et al., 2005; Ave Lallemant et al., 1980). Geothermobarometry for spinel-bearing peridotite fragments, which are frequently sampled from Phanerozoic provinces in various tectonic environments (Nixon and Davies, 1987), has essential difficulties, and it is usually believed that appropriated barometers do not exist for them (O'Reilly et al., 1997; Medaris et al., 1999). Ozawa et al. (2016; EGU) proposed a method of geothermobarometry for spinel lherzolite fragments. They applied the method to mantle fragments in alkali basalts from Bou Ibalhatene maars in the Middle Atlas in Morocco (Raffone et al. 2009; El Azzouzi et al., 2010; Witting et al., 2010; El Messbahi et al., 2015). Ozawa et al. (2016) obtained 0.5GPa pressure difference (1.5-2.0GPa) for 100°C variation in temperatures (950-1050°C). However, it is imperative to verify the results on the basis of completely independent data. There are three types of independent information: (1) time scale of solid fragment extraction, which may be provided by kinetics of reactions induced by heating and/or decompression during their entrapment in the host magma and transportation to the Earth's surface (Smith, 1999), (2) depth of the host basalt formation, which may be provided by the petrological and geochemical studies of the host basalts, and (3) lithosphere-asthenosphere boundary depths, which may be estimated by geophysical observations. Among which, (3) is shown to be consistent with the result in Ozawa et al. (2016). We here present that the estimated thermal structure just before the fragment extraction is fully supported by the information of (1) and (2). Spera (1984) reviewed

  16. Recent developments in spinel at NRL (Conference Presentation)

    Science.gov (United States)

    Bayya, Shyam S.; Villalobos, Guillermo; Kim, Woohong; Hunt, Michael; Rock, Benjamin; Sanghera, Jasbinder S.; Sadowski, Bryan; Aggarwal, Ishwar

    2017-05-01

    Transparent magnesium aluminate spinel (MgAl2O4) ceramic has excellent transmission from the UV to mid-wave IR. It is rugged with strength that is 5x that of glass. Spinel also has better IR transmission compared to sapphire and ALON. Because of its superior mechanical and optical properties, it is considered as a sensor window for numerous military platforms. At the Naval Research Laboratory (NRL), we have focused on process developments to facilitate wider acceptance of spinel for various applications. These developments include purification of spinel to reduce the absorption and scattering losses, as well as new processes to make conformal spinel windows and also to reduce manufacturing and finishing costs. In this presentation, we will provide an update on all the spinel activities at NRL

  17. Introduction to porous spinel for refractory (high temp material

    Directory of Open Access Journals (Sweden)

    Kumar Saurav

    2016-09-01

    Full Text Available The paper examines thermal properties of materials. The transient pulse method was used for specific heat, thermal diffusivity and thermal conductivity determination. Porous MgO was synthesis by heating pellets at 1100 °C for 1 h. The resultant porous MgO was then immersed in 10 mol/L aluminum nitrate solution, dried, and reheated at 1300 °C for 2 h to convert it to spinel. The evaluation was performed with the help of mathematical apparatus used for study of fractal structures properties. The method results from generalized relations that were designed for study of physical properties of fractal structures. As it is shown these relations are in a good agreement with the equations used for the description of time responses of temperature for the pulse input of supplied heat.

  18. Electronic properties of cubic TaC{sub x}N{sub 1-x}: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua

    2009-03-20

    To investigate the influence of substitution of carbon atoms for nitrogen atoms in the cubic TaC{sub x}N{sub 1-x} carbonitrides, total and partial densities of states were calculated for TaC, TaC{sub 0.5}N{sub 0.5} and TaN compounds (NaCl structure) using the self-consistent cluster (with the FEFF8 code) and ab initio band-structure augmented plane wave + local orbitals (APW + LO) methods. In the present work a rather good agreement of the theoretical FEFF8 and APW + LO data for electronic properties of the TaC{sub x}N{sub 1-x} system under consideration was obtained. The results indicate that a strong hybridization of the Ta 5d- and C(N) 2p-like states is characteristic for the valence band of the TaC{sub x}N{sub 1-x} carbonitrides. When going from TaC to TaN through the TaC{sub 0.5}N{sub 0.5} carbonitride, the main maxima of curves representing total and partial Ta 5d densities of states shift in the direction opposite to the position of the Fermi level. In the above sequence of compounds, an increase of occupation of the near-Fermi sub-band formed by contributions of Ta 5d(t{sub 2g}) states has been detected. The theoretical FEFF8 and APW + LO results for the electronic structure of the TaC{sub x}N{sub 1-x} carbonitrides were found to be in excellent agreement with the experimental data derived in the present work employing X-ray photoelectron, emission and absorption spectroscopy methods for cubic TaC{sub 0.98}, TaC{sub 0.52}N{sub 0.49} and TaN{sub 0.97} compounds.

  19. Physical investigations on NiMn{sub 2}O{sub 4} sprayed magnetic spinel for sensitivity applications

    Energy Technology Data Exchange (ETDEWEB)

    Larbi, T.; Amara, A.; Ouni, B. [Unité de physique des dispositifs a semi-conducteurs, Faculté des sciences de Tunis, Tunis El Manar University, 2092 Tunis (Tunisia); Inoubli, A. [Faculté des Sciences de Bizerte Laboratoire de Physique des Matériaux Département de Physique, Zarzouna, 7021 Bizerte (Tunisia); Karyaoui, M. [Laboratoire de photovoltaïque, Centre de Recherches et des Technologies de l’Énergie, Technopole de Borj-Cédria BP 95, 2050 Hammam-Lif (Tunisia); Yumak, A. [Physics Department, Faculty of Arts and Sciences, Marmara University, Göztepe, 34722 Istanbul (Turkey); Saadallah, F. [Phothermal laboratory IPEIN, Mrezka, BP 62, 8000 Nabeul (Tunisia); Boubaker, K., E-mail: mmbb11112000@yahoo.fr [Unité de physique des dispositifs a semi-conducteurs, Faculté des sciences de Tunis, Tunis El Manar University, 2092 Tunis (Tunisia); Amlouk, M. [Unité de physique des dispositifs a semi-conducteurs, Faculté des sciences de Tunis, Tunis El Manar University, 2092 Tunis (Tunisia)

    2015-08-01

    NiMn{sub 2}O{sub 4} ternary nickel manganese oxide thin films spinels have been grown on glass substrates at 350 °C through spray pyrolysis technique. X-ray diffraction and Raman spectroscopy analyses show that the synthesized film has mainly cubic spinel structure with a preferred orientation along (111) plane. Some optical constants such as the refractive index (n), extinction coefficient (k), Urbach energy (E{sub U}=342 eV) and optical energy band gap (E{sub g}=1.07 eV) have been calculated from reflection-transmission spectra. The mirage effect technique has been used to estimate the thermal conductivity (K{sub c}). Its value is K{sub c}=25 W m{sup −1} K{sup −1}. The real part of the ac the conductivity behaviour has been investigated in the frequency range 100 Hz to 1 MHz. It was found that the real conductivity follows a power law (Aω{sup s}). The dc conductivity has been studied in the temperature range from 250 °C to 375 °C and supports the variable range hopping model proposed by Mott. The activation energy value estimated from the relaxation frequency is Ea~0.32 eV. Moreover, the temperature dependency of the resistance indicates that conduction was well described by a variable range hopping model, in which electron transfer takes place between Mn{sup 3+} and Mn{sup 4+} ions. - Highlights: • The nickel manganese oxide (NiMn{sub 2}O{sub 4}) has been prepared by the low-cost spray pyrolysis technique. • The optical band gap of this ternary oxide is around 1 eV and the crystallites are oriented preferentially along (111) direction. • Presenting an accurate technique “Mirage effect” for original investigation of thermal properties. • DC and AC conductivity can be both attributed to a hopping transport, while at high frequency a metallic-like behavior is observed. • A deep analysis within correlated barrier hopping (CBH) model was carried out. • Outlining a correlation between Magnetic and electrical properties.

  20. Ga, Ca, and 3d transition element (Cr through Zn) partitioning among spinel-lherzolite phases from the Lanzo massif, Italy: Analytical results and crystal chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Wogelius, R.A. [Argonne National Lab., IL (United States); Fraser, D.G. [Oxford Univ. (United Kingdom). Dept. of Earth Sciences

    1994-06-01

    Ultramafic rocks exposed in Lanzo massif, Italy is a record of mantle geochemistry, melting, sub-solidus re-equilibration. Plagioclase(+ spinel)-lherzolite samples were analyzed by Scanning Proton Microscopy, other techniques. Previous work postulated partial melting events and a two-stage sub-solidus cooling history; this paper notes Ga enrichment on spinel-clinopyroxene grain boundaries, high Ga and transition element content of spinel, and pyroxene zonation in Ca and Al. Trace element levels in olivine and orthopyroxene are also presented. Zoning trends are interpreted as due to diffusion during cooling. Olivine-clinopyroxene Cr and Ca exchange as well as clinopyroxene and spinel zonation trends indicate that the massif experienced at least two sub-solidus cooling episodes, one at 20 kbar to 1000 C and one at 8 kbar <750C. Ga levels in cores of Lanzo high-Cr spinels are high (82-66 ppM) relative to other mantle spinels (66-40 ppM), indicating enrichment. Ga content of ultramafic spinels apparently increases with Cr content; this may be due to: increased Ga solubility stemming from crystal chemical effects and/or higher Ga activities in associated silicate melts. Thus, during melting, high-Cr residual spinel may tend to buffer solid-phase Ga level. These spinels are not only rich in Ga and Cr (max 26.37 el. wt %), but also in Fe (max 21.07 el. wt %), Mn (max 3400 ppM), and Zn (max 2430 ppM). These enrichments are again due to melt extraction and partitioning into spinel structure. Low Ni (min 1050 ppM) levels are due to unsuccessful competition of Ni with Cr for octahedral structural sites caused by crystal field. Comparisons of change in partitioning vs Cr content among several 3d transition elements for spinels from Lanzo, other localities allow us to separate crystal field effects from bulk chemical effects and to show that in typical assemblages, inversion of olivine-spinel partition coefficient for Ni from <1 to >1 should occur at 11% el. wt. Cr in spinel.

  1. Cation distribution and crystallographic characterization of the spinel oxides MgCr{sub x}Fe{sub 2−x}O{sub 4} by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Zakaria, A.K.M., E-mail: zakaria6403@yahoo.com [Institute of Nuclear Science & Technology, Bangladesh Atomic Energy Commission, Dhaka (Bangladesh); Nesa, Faizun [Department of Natural Science, Daffodil International University, Dhaka (Bangladesh); Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh); Saeed Khan, M.A. [Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh); Datta, T.K.; Aktar, Sanjida; Liba, Samia Islam; Hossain, Shahzad; Das, A.K.; Kamal, I.; Yunus, S.M. [Institute of Nuclear Science & Technology, Bangladesh Atomic Energy Commission, Dhaka (Bangladesh); Eriksson, S.-G. [Department of Chemical and Biological Engineering, Chalmers University of Technology, Gothenburg (Sweden)

    2015-06-05

    Highlights: • MgCr{sub x}Fe{sub 2−x}O{sub 4} ferrites crystallize at 1300 °C and possess cubic symmetry. • Cation distribution and crystallographic parameters have been determined precisely. • Cell parameter decreases with increasing Cr content in the system. • Ferrimagnetic ordering was found at room temperature for all the samples. - Abstract: The spinel system MgCr{sub x}Fe{sub 2−x}O{sub 4} (x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) has been prepared by solid state sintering method in air at 1573 K. X-ray and neutron powder diffraction experiments have been performed on the samples at room temperature for structural characterization. Rietveld refinement of the neutron diffraction data reveals that all the samples of the series possess cubic symmetry corresponding to the space group F d-3m. The distribution of the three cations Mg, Fe and Cr over the two sublattices and other crystallographic parameters has been determined precisely. The results reveal that Cr has been substituted for Fe selectively. Cr ions invariably occupy the octahedral (B) site for all values of x. Mg and Fe ions are distributed over both A and B sites for all x values. With increasing x the occupation of Mg increases in the A site and decreases in the B site for all the samples, while the Fe ions gradually decreases in both the sites for all values of x. The lattice constant decreases with increasing Cr content in the system. The magnetic structure at room temperature was ferrimagnetic for all the samples.

  2. Cubication of Conservative Nonlinear Oscillators

    Science.gov (United States)

    Belendez, Augusto; Alvarez, Mariela L.; Fernandez, Elena; Pascual, Immaculada

    2009-01-01

    A cubication procedure of the nonlinear differential equation for conservative nonlinear oscillators is analysed and discussed. This scheme is based on the Chebyshev series expansion of the restoring force, and this allows us to approximate the original nonlinear differential equation by a Duffing equation in which the coefficients for the linear…

  3. Cryptographic Analysis in Cubic Time

    DEFF Research Database (Denmark)

    Nielson, Flemming; Nielson, Hanne Riis; Seidl, H.

    2004-01-01

    The spi-calculus is a variant of the polyadic pi-calculus that admits symmetric cryptography and that admits expressing communication protocols in a precise though still abstract way. This paper shows that context-independent control flow analysis can be calculated in cubic time despite the fact ...

  4. The diagonalization of cubic matrices

    Science.gov (United States)

    Cocolicchio, D.; Viggiano, M.

    2000-08-01

    This paper is devoted to analysing the problem of the diagonalization of cubic matrices. We extend the familiar algebraic approach which is based on the Cardano formulae. We rewrite the complex roots of the associated resolvent secular equation in terms of transcendental functions and we derive the diagonalizing matrix.

  5. An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

    Science.gov (United States)

    Pinto, Gabriel

    2012-01-01

    When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

  6. An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

    Science.gov (United States)

    Pinto, Gabriel

    2012-01-01

    When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

  7. Investigation of Synthetic Mg(1.3)V(1.7)O4 Spinel with MgO Inclusions: Case Study of a Spinel with an Apparently occupied Interstitial Site

    Science.gov (United States)

    Uchida, Hinako; Righter, Kevin; Lavina, Barbara; Nowell, Matthew M.; Wright, Stuart I.; Downs, Robert T.; Yang, Hexiong

    2007-01-01

    A magnesium vanadate spinel crystal, ideally MgV2O4, synthesized at 1 bar, 1200 C and equilibrated under FMQ + 1.3 log f(sub o2) condition, was investigated using single-crystal X-ray diffraction, electron microprobe, and electron backscatter (EBSD). The initial X-ray structure refinements gave tetrahedral and octahedral site occupancies, along with the presence of 0.053 apfu Mg at an interstitial octahedral site . Back-scattered electron (BSE) images and electron microprobe analyses revealed the existence of an Mg-rich phase in the spinel matrix, which was too small (less than or equal to 3microns) for an accurate chemical determination. The EBSD analysis combined with X-ray energy dispersive spectroscop[y (XEDS) suggested that the Mg-rich inclusions are periclase oriented coherently with the spinel matrix. The final structure refinements were optimized by subtracting the X-ray intensity contributions (approx. 9%) of periclase reflections, which eliminated the interstitial Mg. This study provides insight into possible origins of refined interstitial cations reported in the the literature for spinel, and points to the difficulty of using only X-ray diffraction data to distinguish a spinel with interstitial cations from one with coherently oriented MgO inclusions.

  8. Slag-Resistance of MgAlON Spinel

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The slag-resistance and microstructural changes after the slag tests of MgAlON spinel containing different amount of nitrogen were studied by means of crucible slag-resistant experiment, SEM and EDS in the work. The results show that the slag-resistance of MgAlON is dependent on the nitrogen content, and the optimum amount is 2.88%. The structure is not changed although the grains have been permeated by some silicon, calcium and iron. A glass phase which contained nitrogen formed in the metamorphic layer. The glass can improve the ability of the slag-resistance of MgAlON because of its higher viscosity.

  9. Millimeter Waveband Dielectric Properties of Nanocomposite Materials Based on Opal Matrices with Particles of Spinels

    Science.gov (United States)

    Rinkevich, A. B.; Perov, D. V.; Pakhomov, Ya A.; Samoylovich, M. I.; Kuznetsov, E. A.

    2016-09-01

    The dielectric properties of 3D nanocomposites based on opal matrices containing the particles of compounds with spinel structure have been studied. Microwave measurements have been carried out in the frequency range from 26 to 38 GHz. The frequency dependences of transmission and reflection coefficients are obtained. The values of the real and imaginary parts of complex dielectric permittivity have been retrieved. The X-ray phase analysis of the nanocomposites is performed and their structures are studied.

  10. Cubic superparamagnetic nanoparticles of NiFe{sub 2}O{sub 4} via fast microwave heating

    Energy Technology Data Exchange (ETDEWEB)

    Galvão, W. S.; Freire, R. M. [Universidade Federal do Ceará–UFC, Grupo de Química de Materiais Avançados (GQMAT), Departamento de Química Analítica e Físico-Química (Brazil); Ribeiro, T. S.; Vasconcelos, I. F. [Universidade Federal do Ceará, Departamento de Engenharia Metalúrgica e de Materiais (Brazil); Costa, L. S. [State University of Campinas–UNICAMP, Department of Inorganic Chemistry, Institute of Chemistry (Brazil); Freire, V. N.; Sales, F. A. M. [Universidade Federal do Ceará, Departamento de Física, Centro de Ciências (Brazil); Denardin, J. C. [Universidad de Santiago de Chile, USACH, Departamento de Física (Chile); Fechine, P. B. A., E-mail: fechine@ufc.br [Universidade Federal do Ceará–UFC, Grupo de Química de Materiais Avançados (GQMAT), Departamento de Química Analítica e Físico-Química (Brazil)

    2014-12-15

    This study demonstrated the possibility of using microwave heating as a fast and cheap method for synthesizing superparamagnetic nanoparticles. In this sense, NiFe{sub 2}O{sub 4} samples were subjected to microwave heating at various temperatures to determine the lowest temperature at which the crystalline phase of the nanoparticles occurs. X-Ray powder diffraction, {sup 57}Fe Mössbauer spectroscopy, and transmission electron microscopy of the samples were performed to confirm the formed nanoparticles. It was observed a cubic structure of inverse spinel type with good crystallinity. The magnetic properties of the samples were studied using a vibrating sample magnetometer and was found to zero values to remanent magnetization and coercivity field. This behavior suggests superparamagnetic features for all samples. The crystallite size (9, 10, and 12 nm) and saturation magnetization (31–45 emu/g) were used as a function of the increase of the temperature treatment time. Blocking temperature was found by tracing remanent magnetization versus temperature.

  11. Slow crack growth in spinel in water

    Science.gov (United States)

    Schwantes, S.; Elber, W.

    1983-01-01

    Magnesium aluminate spinel was tested in a water environment at room temperature to establish its slow crack-growth behavior. Ring specimens with artificial flaws on the outside surface were loaded hydraulically on the inside surface. The time to failure was measured. Various precracking techniques were evaluated and multiple precracks were used to minimize the scatter in the static fatigue tests. Statistical analysis techniques were developed to determine the strength and crack velocities for a single flaw. Slow crack-growth rupture was observed at stress intensities as low as 70 percent of K sub c. A strengthening effect was observed in specimens that had survived long-time static fatigue tests.

  12. Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO{sub 3} by density function theory using GGA, LDA and PBEsol exchange correlation potentials

    Energy Technology Data Exchange (ETDEWEB)

    Benam, M.R., E-mail: m_benam@pnu.ac.ir [Department of Physics, Payame Noor University, P.O. BOX 19395-3697 (Iran, Islamic Republic of); Abdoshahi, N.; Majidiyan Sarmazdeh, M. [Department of Physics, Payame Noor University, P.O. BOX 19395-3697 (Iran, Islamic Republic of)

    2014-08-01

    In this paper the effect of pressure on the structural and electronic properties of cubic-LaAlO{sub 3} including the equilibrium lattice constant, bulk modulus, derivative of bulk modulus and band structure have been calculated by density functional theory (DFT) using GGA, LDA, and PBEsol exchange correlation potentials. It is found that the change of the lattice constant with pressure has an exponential behavior: with increasing pressure, the lattice constant decreases first sharply at low pressures, and then more slowly at high pressures. Furthermore, the lattice constant calculated by the PBEsol method and the bulk modulus calculated by LDA and PBEsol methods are closer to the available experimental values than those obtained using other exchange correlation potentials. Regarding the electronic properties, it is shown that an increase in pressure increases the band gap, the change being 0.26 eV at 34.00 GPa. The total density of state (t-DOS) calculations demonstrate that increasing pressure has a significant effect on the core and conduction band, but little effect on the valence band. The band structure calculations indicate that, in this material, the band gap changes from indirect to direct at a pressure of about 25 GPa. Also, increasing pressure produces a clear curvature in the band structure near the bottom of the conduction band, a behavior consistent with the strong pressure dependence of the transport properties.

  13. Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials

    Science.gov (United States)

    Benam, M. R.; Abdoshahi, N.; Majidiyan Sarmazdeh, M.

    2014-08-01

    In this paper the effect of pressure on the structural and electronic properties of cubic-LaAlO3 including the equilibrium lattice constant, bulk modulus, derivative of bulk modulus and band structure have been calculated by density functional theory (DFT) using GGA, LDA, and PBEsol exchange correlation potentials. It is found that the change of the lattice constant with pressure has an exponential behavior: with increasing pressure, the lattice constant decreases first sharply at low pressures, and then more slowly at high pressures. Furthermore, the lattice constant calculated by the PBEsol method and the bulk modulus calculated by LDA and PBEsol methods are closer to the available experimental values than those obtained using other exchange correlation potentials. Regarding the electronic properties, it is shown that an increase in pressure increases the band gap, the change being 0.26 eV at 34.00 GPa. The total density of state (t-DOS) calculations demonstrate that increasing pressure has a significant effect on the core and conduction band, but little effect on the valence band. The band structure calculations indicate that, in this material, the band gap changes from indirect to direct at a pressure of about 25 GPa. Also, increasing pressure produces a clear curvature in the band structure near the bottom of the conduction band, a behavior consistent with the strong pressure dependence of the transport properties.

  14. Elastic Anomalies in Orbital-Degenerate Frustrated Spinel CoV2O4

    Science.gov (United States)

    Watanabe, Tadataka; Yamada, Shogo; Koborinai, Rui; Katsufuji, Takuro

    Ultrasound velocity measurements were performed on a single crystal of the orbital-degenerate frustrated spinel CoV2O4 in all the symmetrically-independent elastic moduli of the cubic crystal. The measurements of temperature dependence of the elastic moduli observed discontinuous elastic anomalies due to a ferrimagnetic transition at TC = 165 K and another phase transition at T* = 50 K. Additionally, the measurements observed anomalous temperature dependence of the elastic moduli, specifically, non-monotonic temperature dependence in the magnetically-ordered phase below TC, and magnetic-field-sensitive elastic softening with decreasing temperature in the paramagnetic phase above TC. These anomalous temperature variations below and above TC should be driven by the coupling of lattice to magnetic excitations.

  15. Structural transformation in nano-structured CuAl{sub x}Cr{sub x}Fe{sub 2-2x}O{sub 4} system

    Energy Technology Data Exchange (ETDEWEB)

    Mehta, D. K., E-mail: daxabjoshi@gmail.com [Government Science College, Ahmedabad, Gujarat (India); Chhantbar, M. C. [Shakersinh Vaghela Bapu Institute of Technology, PO-Vasan, Dist-Gandhiangar. India (India); Joshi, H. H. [Department of Physic, Saurashtra University, Rajkot, Gujarat (India)

    2015-06-24

    Polycrystalline spinel ferrite system CuAl{sub x}Cr{sub x}Fe{sub 2-2x}O{sub 4} (x=0.2, 0.6) was synthesized by solid-state reaction route. Nanoparticles of the samples have been prepared by using high energy ball milling technique with different milling durations and characterized by X-ray Diffraction and Tunneling Electron Microscope. It is observed that the structural transformation occurred from Cubic to tetragonal and particle size varied between 29 nm -14 nm with increase of milling time.

  16. Effect of sintering temperature on micro structural and impedance spectroscopic properties of Ni0.5Zn0.5Fe2O4 nano ferrite

    Science.gov (United States)

    Venkatesh, Davuluri; Ramesh, K. V.; Sastry, C. V. S. S.

    2017-07-01

    Ni-Zn nanoferrite Ni0.5Zn0.5Fe2O4 is prepared by citrate gel auto combustion method and sintered at various temperatures 800, 900, 1000, 1100 and 1200°C. The room temperature x-ray diffraction conforms that the single phase spinel structure is formed. Crystallite size and density were increased with increasing of sintering temperature. From Raman spectroscopy all sintered samples are single phase with cubic spinel structure belong to Fd3m space group. From surface morphology studies it is clearly observed that the particle size increased with increasing of sintering temperature. Impedance spectroscopy revel that increasing of conductivity is due to grain resistance is decreased with increasing of sintering temperature. Cole-Cole plots are studied from impedance data. The electrical modulus analysis shows that non-Debye nature of Ni0.5Zn0.5Fe2O4 ferrite.

  17. Surface modification and characterization of F-Co doped spinel LiMn2O4

    Institute of Scientific and Technical Information of China (English)

    YAO Yaochun; DAI Yongnian; YANG Bin; MA Wenhui; WATANABE Takayuki

    2006-01-01

    Spinel LiCo0.09Mn1.91O3.92F0.08 as cathode material was modified with LiCoO2 by the sol-gel method, and the crystal structure, morphology and electrochemical performance were characterized with XRD, SEM, EDS, AAS and charge-discharge test in this paper. The results show that a good clad coated on parent material can be synthesized by the sol-gel method, and the materialswith modification have perfect spinel structure. LiCo0.09Mn1.91O3.92F0.08 materials coated by LiCoO2 improve the stability of crystal structure and decrease the dissolution of Mn into electrolyte. With the LiCoO2 content increasing, the specific capacity and cycle performance of samples are improved. The capacity loss is also suppressed distinctly even at 55 ℃.

  18. Optimization of cubic GaN/AlGaN quantum well-based structures for intersubband absorption in the infrared spectral range

    Science.gov (United States)

    Radosavljević, Ana; Radovanović, Jelena; Milanović, Vitomir

    2014-03-01

    A method is proposed for the optimization of structural parameters of GaN/AlGaN quantum wells and Bragg-confined structures, with respect to peak intersubband absorption from the ground to the first excited electronic state in the mid and near infrared spectral range. It is based on the application of the Genetic Algorithm and delivers globally optimal structures with a preset number of embedded layers. Simple rectangular quantum well profile is investigated for the maximal Stark effect and applications to tunable mid-infrared photodetectors. In case of Bragg-confined structures, an above the barrier bound state is used to extend the range of transition energies above the values available in conventional quantum wells. The effects of band nonparabolicity are taken into account.

  19. Cubication of conservative nonlinear oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Belendez, Augusto; Alvarez, Mariela L [Departamento de Fisica, Ingenieria de Sistemas y Teoria de la Senal, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain); Fernandez, Elena; Pascual, Inmaculada [Departamento de Optica, FarmacologIa y Anatomia, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain)], E-mail: a.belendez@ua.es

    2009-09-15

    A cubication procedure of the nonlinear differential equation for conservative nonlinear oscillators is analysed and discussed. This scheme is based on the Chebyshev series expansion of the restoring force, and this allows us to approximate the original nonlinear differential equation by a Duffing equation in which the coefficients for the linear and cubic terms depend on the initial amplitude, A, while in a Taylor expansion of the restoring force these coefficients are independent of A. The replacement of the original nonlinear equation by an approximate Duffing equation allows us to obtain an approximate frequency-amplitude relation as a function of the complete elliptic integral of the first kind. Some conservative nonlinear oscillators are analysed to illustrate the usefulness and effectiveness of this scheme.

  20. Cubic Matrix, Nambu Mechanics and Beyond

    OpenAIRE

    Kawamura, Y

    2002-01-01

    We propose a generalization of cubic matrix mechanics by introducing a canonical triplet and study its relation to Nambu mechanics. The generalized cubic matrix mechanics we consider can be interpreted as a “quantum” generalization of Nambu mechanics.

  1. Investigation of AISI 441 Ferritic Stainless Steel and Development of Spinel Coatings for SOFC Interconnect Applications

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Zhenguo; Xia, Guanguang; Wang, Chong M.; Nie, Zimin; Templeton, Joshua D.; Singh, Prabhakar; Stevenson, Jeffry W.

    2008-05-30

    As part of an effort to develop cost-effective ferritic stainless steel-based interconnects for solid oxide fuel cell (SOFC) stacks, both bare and spinel coated AISI 441 were studied in terms of metallurgical characteristics, oxidation behavior, and electrical performance. The conventional melt metallurgy used for the bulk alloy fabrication leads to significant processing cost reduction and the alloy chemistry with the presence of minor alloying additions of Nb and Ti facilitate the strengthening by precipitation and formation of Laves phase both inside grains and along grain boundaries during exposure in the intermediate SOFC operating temperature range. The Laves phase formed along the grain boundaries also ties up Si and prevents the formation of an insulating silica layer at the scale/metal interface during prolonged exposure. The substantial increase in ASR during long term oxidation due to oxide scale growth suggested the need for a conductive protection layer, which could also minimize Cr evaporation. In particular, Mn1.5Co1.5O4 based surface coatings on planar coupons drastically improved the electrical performance of the 441, yielding stable ASR values at 800ºC for over 5,000 hours. Ce-modified spinel coatings retained the advantages of the unmodified spinel coatings, and also appeared to alter the scale growth behavior beneath the coating, leading to a more adherent scale. The spinel protection layers appeared also to improve the surface stability of 441 against the anomalous oxidation that has been observed for ferritic stainless steels exposed to dual atmosphere conditions similar to SOFC interconnect environments. Hence, it is anticipated that, compared to unmodified spinel coatings, the Ce-modified coatings may lead to superior structural stability and electrical performance.

  2. Numbers for reducible cubic scrolls

    Directory of Open Access Journals (Sweden)

    Israel Vainsencher

    2004-12-01

    Full Text Available We show how to compute the number of reducible cubic scrolls of codimension 2 in (math blackboard symbol Pn incident to the appropriate number of linear spaces.Mostramos como calcular o número de rolos cúbicos redutíveis de codimensão 2 em (math blackboard symbol Pn incidentes a espaços lineares apropriados.

  3. Electronic structure of cubic Hf{sub x}Ta{sub 1-x}C{sub y} carbides from X-ray spectroscopy studies and cluster self-consistent calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Str., UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua; Rehr, J.J. [Department of Physics, University of Washington, Seattle, WA 98195-1560 (United States)

    2008-08-25

    X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were employed in the present work to investigate the electronic structure of almost stoichiometric cubic (NaCl structure) Hf{sub x}Ta{sub 1-x}C{sub y} carbides. The XPS valence-band and core-level spectra, the XES bands reflecting energy distributions of mainly the Ta 5d- and C 2p-like states as well as the XAS Ta L{sub III} edges (unoccupied Ta d-like states) were derived and compared on a common energy scale for cubic HfC{sub 0.95}, Hf{sub 0.5}Ta{sub 0.5}C{sub 0.94} and TaC{sub 0.98} compounds. To investigate the influence of substitution of tantalum atoms for hafnium atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} carbides, cluster self-consistent calculations of total and partial densities of states were carried out with the FEFF8 code for HfC, Hf{sub 0.5}Ta{sub 0.5}C and TaC compounds possessing the NaCl-type structure. In the present work a rather good agreement of the experimental and theoretical results for the electronic structure of the Hf{sub x}Ta{sub 1-x}C{sub y} system under study was obtained. The results indicate that a strong hybridization of the Hf(Ta) 5d- and C 2p-like states is characteristic for the Hf{sub x}Ta{sub 1-x}C{sub y} carbides. It has been established that, substitution of hafnium atoms by tantalum atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} system reveals increasing the half-width of the XES C K{alpha} band. When going from HfC{sub 0.95} to TaC{sub 0.98} through the carbide of intermediate composition, the main maximum of the XPS valence-band spectrum shifts in the direction opposite to the position of the Fermi level. In the above sequence of compounds the asymmetry index of the C K{alpha} bands decreases significantly.

  4. Rapid synthesis of monodispersed highly porous spinel nickel cobaltite (NiCo2O4) electrode material for supercapacitors

    Science.gov (United States)

    Naveen, A. Nirmalesh; Selladurai, S.

    2015-06-01

    Monodispersed highly porous spinel nickel cobaltite electrode material was successfully synthesized in a short time using combustion technique. Single phase cubic nature of the spinel nickel cobaltite with average crystallite size of 24 nm was determined from X-ray diffraction study. Functional groups present in the compound were determined from FTIR study and it further confirms the spinel formation. FESEM images reveal the porous nature of the prepared material and uniform size distribution of the particles. Electrochemical evaluation was performed using Cyclic Voltammetry (CV) technique, Chronopotentiometry (CP) and Electrochemical Impedance Spectroscopy (EIS). Results reveal the typical pseudocapacitive behaviour of the material. Maximum capacitance of 754 F/g was calculated at the scan rate of 5 mV/s, high capacitance was due to the unique porous morphology of the electrode. Nyquist plot depicts the low resistance and good electrical conductivity of nickel cobaltite. It has been found that nickel cobaltite prepared by this typical method will be a potential electrode material for supercapcitor application.

  5. First-principles calculations of the structural, electronic and optical properties of cubic B{sub x}Ga{sub 1-x}As alloys

    Energy Technology Data Exchange (ETDEWEB)

    Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-04-15

    Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.

  6. Cubic colloids : Synthesis, functionalization and applications

    NARCIS (Netherlands)

    Castillo, S.I.R.

    2015-01-01

    This thesis is a study on cubic colloids: micron-sized cubic particles with rounded corners (cubic superballs). Owing to their shape, particle packing for cubes is more efficient than for spheres and results in fascinating phase and packing behavior. For our cubes, the particle volume fraction when

  7. Cubic colloids : Synthesis, functionalization and applications

    NARCIS (Netherlands)

    Castillo, S.I.R.

    2015-01-01

    This thesis is a study on cubic colloids: micron-sized cubic particles with rounded corners (cubic superballs). Owing to their shape, particle packing for cubes is more efficient than for spheres and results in fascinating phase and packing behavior. For our cubes, the particle volume fraction when

  8. Solving Cubic Equations by Polynomial Decomposition

    Science.gov (United States)

    Kulkarni, Raghavendra G.

    2011-01-01

    Several mathematicians struggled to solve cubic equations, and in 1515 Scipione del Ferro reportedly solved the cubic while participating in a local mathematical contest, but did not bother to publish his method. Then it was Cardano (1539) who first published the solution to the general cubic equation in his book "The Great Art, or, The Rules of…

  9. Cubic Icosahedra? A Problem in Assigning Symmetry

    Science.gov (United States)

    Lloyd, D. R.

    2010-01-01

    There is a standard convention that the icosahedral groups are classified separately from the cubic groups, but these two symmetry types have been conflated as "cubic" in some chemistry textbooks. In this note, the connection between cubic and icosahedral symmetries is examined, using a simple pictorial model. It is shown that octahedral and…

  10. The 2:3:6 QPO structure in GRS 1915+105 and cubic subharmonics in the context of relativistic diskoseismology

    CERN Document Server

    Ortega-Rodr\\'\\iguez, Manuel; López-Barquero, Vanessa; Matamoros-Alvarado, Bryan; Venegas-Li, Ariadna

    2013-01-01

    We propose a simple toy model to explain the 2:3:6 QPO structure in GRS 1915+105 and, more generally, the 2:3 QPO structure in XTE J1550-564, GRO J1655-40, and H 1743-322. The model exploits the onset of subharmonics in the context of diskoseismology. The results include the prediction that, as better data become available, a QPO with a frequency of twice the higher twin frequency and a large quality factor will be observed in twin peak sources, as it might already have been observed in the especially active GRS 1915+105.

  11. Spinel and post-spinel phase assemblages in Zn2TiO4: an experimental and theoretical study

    Science.gov (United States)

    Zhang, Yanyao; Liu, Xi; Shieh, Sean R.; Bao, Xinjian; Xie, Tianqi; Wang, Fei; Zhang, Zhigang; Prescher, Clemens; Prakapenka, Vitali B.

    2016-09-01

    Zn2TiO4 spinel (Zn2TiO4-Sp) was synthesized by a solid-state reaction method (1573 K, room P and 72 h) and quasi-hydrostatically compressed to 24 GPa using a DAC coupled with a synchrotron X-ray radiation (ambient T). We found that the Zn2TiO4-Sp was stable up to 21 GPa and transformed to another phase at higher P. With some theoretical simulations, we revealed that this high-P phase adopted the CaTi2O4-type structure (Zn2TiO4-CT). Additionally, the isothermal bulk modulus (K T) of the Zn2TiO4-Sp was experimentally obtained as 156.0(44) GPa and theoretically obtained as 159.1(4) GPa, with its first pressure derivative K_{T}' as 3.8(6) and 4.37(4), respectively. The volumetric and axial isothermal bulk moduli of the Zn2TiO4-CT were theoretically obtained as K T = 150(2) GPa (K_{T}' = 5.4(2); for the volume), K T-a = 173(2) GPa (K_{{T-}a}' = 3.9(1); for the a-axis), K T-b = 74(2) GPa (K_{{T-}b}' = 7.0(2); for the b-axis), and K T-c = 365(8) GPa (K_{{T-}c}' = 1.5(4); for the c-axis), indicating a strong elastic anisotropy. The Zn2TiO4-CT was found as 10.0 % denser than the Zn2TiO4-Sp at ambient conditions. The spinel and post-spinel phase assemblages for the Zn2TiO4 composition at high T have been deduced as Zn2TiO4-Sp, ZnTiO3-ilmenite + ZnO-wurtzite, ZnTiO3-ilmenite + ZnO-rock salt, ZnTiO3-perovskite + ZnO-rock salt, and Zn2TiO4-CT as P increases, which presumably implies a potential stability field for a CT-type Mg2SiO4 at very high P.

  12. Spinel and post-spinel phase assemblages in Zn2TiO4: an experimental and theoretical study

    Science.gov (United States)

    Zhang, Yanyao; Liu, Xi; Shieh, Sean R.; Bao, Xinjian; Xie, Tianqi; Wang, Fei; Zhang, Zhigang; Prescher, Clemens; Prakapenka, Vitali B.

    2017-02-01

    Zn2TiO4 spinel (Zn2TiO4-Sp) was synthesized by a solid-state reaction method (1573 K, room P and 72 h) and quasi-hydrostatically compressed to 24 GPa using a DAC coupled with a synchrotron X-ray radiation (ambient T). We found that the Zn2TiO4-Sp was stable up to 21 GPa and transformed to another phase at higher P. With some theoretical simulations, we revealed that this high- P phase adopted the CaTi2O4-type structure (Zn2TiO4-CT). Additionally, the isothermal bulk modulus ( K T) of the Zn2TiO4-Sp was experimentally obtained as 156.0(44) GPa and theoretically obtained as 159.1(4) GPa, with its first pressure derivative K_{{T}}' as 3.8(6) and 4.37(4), respectively. The volumetric and axial isothermal bulk moduli of the Zn2TiO4-CT were theoretically obtained as K T = 150(2) GPa (K_{{T}}' = 5.4(2); for the volume), K T- a = 173(2) GPa (K_{{{T-}}a}' = 3.9(1); for the a-axis), K T- b = 74(2) GPa (K_{{{T-}}b}' = 7.0(2); for the b-axis), and K T- c = 365(8) GPa (K_{{{T-}}c}' = 1.5(4); for the c-axis), indicating a strong elastic anisotropy. The Zn2TiO4-CT was found as 10.0 % denser than the Zn2TiO4-Sp at ambient conditions. The spinel and post-spinel phase assemblages for the Zn2TiO4 composition at high T have been deduced as Zn2TiO4-Sp, ZnTiO3-ilmenite + ZnO-wurtzite, ZnTiO3-ilmenite + ZnO-rock salt, ZnTiO3-perovskite + ZnO-rock salt, and Zn2TiO4-CT as P increases, which presumably implies a potential stability field for a CT-type Mg2SiO4 at very high P.

  13. X-ray diffraction and Raman scattering study of Cr-doped ZnFe{sub 2}O{sub 4} spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ashwini; Sharma, Poorva; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com [School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore-452001 (India)

    2015-06-24

    XRD and Raman scattering measurements were made on polycrystalline ZnFe{sub 2-x}Cr{sub x}O{sub 4} (x=0.0, 0.1, 0.2) spinel ferrites as prepared by solid-state reaction route. Rietveld refined X-ray diffraction pattern confirmed the formation of single-phase and are indexed in cubic structure with Fd3m space group. Slight reduction in the lattice parameter from 8.435 to 8.410 Ǻ, with Cr{sup 3+} ion substitution has been observed. From Raman scattering spectra, the modes of ZnFe{sub 1.9}Cr{sub 0.1}O{sub 4} and ZnFe{sub 1.8}Cr{sub 0.2}O{sub 4} are shifted towards the lower frequency side as compared to ZnFe{sub 2}O{sub 4}, this red shift is attributed to higher atomic mass of Zn (65.39 amu) as compared to Fe (55.84 amu)

  14. Study of cation distributions in spinel ferrites MxMn1-xFe2O4 (M=Zn, Mg, Al

    Directory of Open Access Journals (Sweden)

    L. L. Ding

    2016-10-01

    Full Text Available Powder samples of the ferrites MxMn1-xFe2O4 (M = Zn, Mg, Al were prepared using a chemical co-precipitation method. X-ray diffraction analysis showed that the three series of samples had a single-phase cubic spinel structure and that there was a decrease in the lattice parameters with increasing x. There were different dependences on the doping level x of the magnetic moments ( μ exp for the three series of samples measured at 10 K. We found a non-monotonic behavior for μ exp as a function x for the Zn doped samples with a maximum at x = 0.4, while μ exp decreased monotonically with increasing x for the Mg and Al doped samples. On the basis of the O2p itinerant electron model, the magnetic moment direction of the Mn3+ cations is expected to be antiparallel to those of the Mn2+ and Fe cations in these samples. With this assumption, the curves of μ exp versus x for the three series of samples were fitted using a quantum-mechanical potential barrier model earlier proposed by our group, and the cation distributions were obtained.

  15. Magneto-structural studies of sol–gel synthesized nanocrystalline manganese substituted nickel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Pandav, R.S. [Department of Chemistry, Shivaji University, Kolhapur 416004, MH (India); Patil, R.P. [Department of Chemistry, M.H. Shinde Mahavidyalaya, Tisangi 416206, MH (India); Chavan, S.S. [Department of Chemistry, Shivaji University, Kolhapur 416004, MH (India); Mulla, I.S. [Centre for Materials for Electronics and Technology (C-MET), Panchavati, Pune 411008 (India); Hankare, P.P., E-mail: p_hankare@rediffmail.com [Department of Chemistry, Shivaji University, Kolhapur 416004, MH (India)

    2016-11-01

    Nanocrystalline NiFe{sub 2−x}Mn{sub x}O{sub 4} (2≥x≥0) ferrites were prepared by sol–gel method. X-ray diffraction patterns reveal that synthesized compounds are in single phase cubic spinel lattice for all the composition. The surface morphology of all the samples were studied by scanning electron microscopy. The particle size measured from transmission electron microscopy and X-ray diffraction patterns confirms the nanosized dimension of the as-prepared powder. The elemental analysis was carried out by energy dispersive X-ray analysis technique. Magnetic properties such as saturation magnetization, coercivity and remanence are studied as a function of increasing Mn concentration at room temperature. The saturation magnetization shows a decreasing trend with increase in Mn content. The substitution of manganese in the nickel ferrite affects the structural and magnetic properties of cubic spinels. - Highlights: • NiFe{sub 2−x}Mn{sub x}O{sub 4} system was synthesized by a chemical combustion route. • All samples shows cubic phase. • All the synthesized ferrospinels are in nanocrystalline form. • The saturation magnetization decreases with increase in Mn content.

  16. Ion conductivity in cubically-stabilized fluorite-like structured Er5CeMoO12.5 and Yb5MMoO12.5 (M = Ce, Zr) solid solutions

    Science.gov (United States)

    Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Kogler, Michaela; Penner, Simon; Weinberger, Nikolaus; Schottenberger, Herwig; Huppertz, Hubert

    2016-12-01

    For the first time, the usually rhombohedral R 3 bar (no. 148) defect fluorite structured rare earth molybdenum oxides RE6MoO12 (RE = Er, Yb) could be stabilized in the cubic defect fluorite structure Fm 3 bar m (no. 225) through partial substitution of Er3+ and Yb3+ by M4+ cations with M4+ = Ce for Er6MoO12 and M4+ = Ce, Zr for Yb6MoO12. The solution combustion (SC) method and the classical solid state reaction are the synthetic approaches that were used (ambient atmosphere and temperatures of 1250 °C). The obtained oxide powders were characterized by energy dispersive X-ray (EDX) analysis, powder X-ray diffraction (PXRD), IR, and UV-Vis spectroscopy. The PXRD-data were used for Rietveld refinements. Electrochemical impedance spectroscopy (EIS) was conducted to identify oxygen vacancies in the cubic structure type, revealing oxygen ion conductivity starting at 500 °C. Additionally, the influence on ion conductivity by the cation substitutions are discussed. Calculation of the contributing activation energies for the bulk (best value for Yb5CeMoO12.5 is 119.8 kJmol-1), and the grain boundary (e.g. Er5CeMoO12.5: 152.1 kJmol-1) analyzed by means of the Arrhenius plot, shows similarities to the conventional stabilization of zirconia with yttrium (8-YSZ) (110 kJ mol-1 and 110-163 kJmol-1 respectively). The best-calculated conductivity values σ = 1.03 × 10-4 Scm-1 obtained for Er5CeMoO12.5 at 1000 °C are comparable to the values published for 8-YSZ with σ = 3.94 × 10-5 Scm-1 at similar temperatures. These promising preliminary results underline the potential of the title compounds for application in solid oxide fuel cells (SOFCs).

  17. Magnetic and catalytic properties of inverse spinel CuFe2O4 nanoparticles

    Science.gov (United States)

    Anandan, S.; Selvamani, T.; Prasad, G. Guru; M. Asiri, A.; J. Wu, J.

    2017-06-01

    In this research, inverse spinel copper ferrite nanoparticles (CuFe2O4 NPs) were synthesized via citrate-nitrate combustion method. The crystal structure, particle size, morphology and magnetic studies were investigated using various instrumental tools to illustrate the formation of the inverse spinel structure. Mossbauer spectrometry identified Fe is located both in the tetrahedral and octahedral site in the ratio (40:60) and the observed magnetic parameters values such as saturation magnetization (Ms = 20.62 emu g-1), remnant magnetization (Mr = 11.66 emu g-1) and coercivity (Hc = 63.1 mTesla) revealed that the synthesized CuFe2O4 NPs have a typical ferromagnetic behaviour. Also tested CuFe2O4 nanoparticles as a photocatalyst for the decolourisation of methylene blue (MB) in the presence of peroxydisulphate as the oxidant.

  18. Cubic metaplectic forms and theta functions

    CERN Document Server

    Proskurin, Nikolai

    1998-01-01

    The book is an introduction to the theory of cubic metaplectic forms on the 3-dimensional hyperbolic space and the author's research on cubic metaplectic forms on special linear and symplectic groups of rank 2. The topics include: Kubota and Bass-Milnor-Serre homomorphisms, cubic metaplectic Eisenstein series, cubic theta functions, Whittaker functions. A special method is developed and applied to find Fourier coefficients of the Eisenstein series and cubic theta functions. The book is intended for readers, with beginning graduate-level background, interested in further research in the theory of metaplectic forms and in possible applications.

  19. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters

    Science.gov (United States)

    Souza, T. X. R.; Macedo, C. A.

    2016-01-01

    In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

  20. Periclase spinel bricks in the cement industry. Periklas-Spinell-Steine in der Zementindustrie

    Energy Technology Data Exchange (ETDEWEB)

    Olbrich, M.; Dobrowsky, F.

    1989-10-01

    Intensified environmental requirements are leading some countries to abandon refractory products which contain chromium. The industry is being asked to develop corresponding products which are free from chrome ore so that substitution is possible without a break. In addition to spinel bricks which are produced by a reaction between Al{sub 2}O{sub 3} and MgO when the brick is fired there are also those containing spinel which has been prepared in advance. The present article makes a partial comparison of the two types with respect to their important physical test values. Details are also given of their thermomechanical and coating behaviours including a comparison with traditional magnesia chrome bricks. The comparison shows that the refractory industry is in a position to offer a complete, chrome-free, lining for rotary cement kilns which can even show improvements in quality. (orig.).

  1. Structure characteristics of cubic and orthorhombic phases of high density scintillator PbF{sub 2} from 4.2--300 K

    Energy Technology Data Exchange (ETDEWEB)

    Shmyt`ko, I.; Savchenko, I.B.; Klassen, N.V.; Bagautdinov, B.S.; Emel`chenko, G.A.; Sinitzin, V.V. [Russian Academy of Sciences, Chernogolovka (Russian Federation). Inst. of Solid State Physics

    1994-12-31

    An anomaly of the temperature dependence of the unit cell parameter has been observed for {beta}-PbF{sub 2} single crystals at 200 K that is interpreted as a phase transition to a pseudocubic lattice. Such a pseudocubic phase is observable at room temperature after uniaxial plastic deformation of the bulk single crystals. The structural aspects of the {beta}{r_arrow}{alpha} transition have been established. The as-grown crystals of {alpha}-PbF{sub 2} phase are shown to undergo a phase transition at 100 K.

  2. Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

    2012-07-01

    We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

  3. A series of spinel phase cathode materials prepared by a simple hydrothermal process for rechargeable lithium batteries

    Science.gov (United States)

    Liang, Yan-Yu; Bao, Shu-Juan; Li, Hu-Lin

    2006-07-01

    A series of spinel-structured materials have been prepared by a simple hydrothermal procedure in an aqueous medium. The new synthetic method is time and energy saving i.e., no further thermal treatment and extended grinding. The main experimental process involved the insertion of lithium into electrolytic manganese dioxide with glucose as a mild reductant in an autoclave. Both the hydrothermal temperature and the presence of glucose play the critical roles in determining the final spinel integrity. Particular electrochemical performance has also been systematically explored, and the results show that Al 3+, F - co-substituted spinels have the best combination of initial capacity and capacity retention among all these samples, exhibited the initial capacity of 115 mAh/g and maintained more than 90% of the initial value at the 50th cycle.

  4. MgGa2O4 spinel barrier for magnetic tunnel junctions: Coherent tunneling and low barrier height

    Science.gov (United States)

    Sukegawa, Hiroaki; Kato, Yushi; Belmoubarik, Mohamed; Cheng, P.-H.; Daibou, Tadaomi; Shimomura, Naoharu; Kamiguchi, Yuuzo; Ito, Junichi; Yoda, Hiroaki; Ohkubo, Tadakatsu; Mitani, Seiji; Hono, Kazuhiro

    2017-03-01

    Epitaxial Fe/magnesium gallium spinel oxide (MgGa2O4)/Fe(001) magnetic tunnel junctions (MTJs) were fabricated by magnetron sputtering. A tunnel magnetoresistance (TMR) ratio up to 121% at room temperature (196% at 4 K) was observed, suggesting a TMR enhancement by the coherent tunneling effect in the MgGa2O4 barrier. The MgGa2O4 layer had a spinel structure and it showed good lattice matching with the Fe layers owing to slight tetragonal lattice distortion of MgGa2O4. Barrier thickness dependence of the tunneling resistance and current-voltage characteristics revealed that the height of the MgGa2O4 barrier is much lower than that of an MgAl2O4 barrier. This study demonstrates the potential of Ga-based spinel oxides for MTJ barriers having a large TMR ratio at a low resistance area product.

  5. Synthesis, Characterization, and Electronic Structure Studies of Cubic Bi1.5ZnTa1.5O7 for Photocatalytic Applications

    Directory of Open Access Journals (Sweden)

    Ganchimeg Perenlei

    2015-01-01

    Full Text Available Bi1.5ZnTa1.5O7 (BZT has been synthesized using an alkoxide based sol-gel reaction route. The evolution of the phases produced from the alkoxide precursors and their properties have been characterized as function of temperature using a combination of thermogravimetric analysis (TGA coupled with mass spectrometry (MS, infrared emission spectrometry (IES, X-ray diffraction (XRD, ultraviolet and visible (UV-Vis spectroscopy, Raman spectroscopy, and N2 adsorption/desorption isotherms. The lowest sintering temperature (600°C to obtain phase pure BZT powders with high surface area (14.5 m2/g has been determined from the thermal decomposition and phase analyses. The photocatalytic activity of the BZT powders has been tested for the decolorization of organic azo-dye and found to be photoactive under UV irradiation. The electronic band structure of the BZT has been investigated using density functional theory (DFT calculations to determine the band gap energy (3.12 eV and to compare it with experimental band gap (3.02 eV at 800°C from optical absorption measurements. An excellent match is obtained for an assumption of Zn cation substitutions at specifically ordered sites in the BZT structure.

  6. First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic InNxP1-x Ternary Alloys under Hydrostatic Pressure

    Science.gov (United States)

    Hattabi, I.; Abdiche, A.; Moussa, R.; Riane, R.; Hadji, K.; Soyalp, F.; Varshney, Dinesh; Syrotyuk, S. V.; Khenata, R.

    2016-09-01

    In this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InNxP1-x in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange-correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InNxP1-x compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P=0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P≥7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.

  7. First-principle study of the structural, electronic, and optical properties of cubic InN{sub x}P{sub 1-x} ternary alloys under hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hattabi, I. [Ibn Khaldoun Univ. de Tiaret (Algeria). Lab. Synthese et Catalyse; Abdiche, A.; Riane, R. [Sidi-bel-Abbes Univ. (Algeria). Applied Materials Lab.; Moussa, R. [Sidi-bel-Abbes Univ. (Algeria). Physic Dept.; Hadji, K. [Ibn Khaldoun Univ. de Tiaret (Algeria). Science and Technology Dept.; Soyalp, F. [Yuezuencue Yil Univ., Van (Turkey). Dept. of Physics; Varshney, Dinesh [Devi Ahilya Univ., Indore (India). Materials Science Lab.; Syrotyuk, S.V. [National Univ. ' Lviv Polytechnic' , Lviv (Ukraine). Semiconductor Electronics Dept.; Khenata, R. [Mascara Univ. (Algeria). Lab. de Physique Quantique et de Modelisation Mathematique (LPQ3M)

    2016-07-01

    In this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InN{sub x}P{sub 1-x} in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange-correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InN{sub x}P{sub 1-x} compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P=0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P≥7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.

  8. Phenomenological thermodynamics and the structure formation mechanism of the CuTi₂S₄ rhombohedral phase.

    Science.gov (United States)

    Talanov, Michail V; Shirokov, Vladimir B; Talanov, Valery M

    2016-04-21

    The theory of structural phase transition in CuTi2S4 is proposed. The symmetry of order parameters, thermodynamics and the mechanism of the atomic structure formation of the rhombohedral Cu-Ti-thiospinel have been studied. The critical order parameter inducing the phase transition has been found. Within the Landau theory of phase transitions, it is shown that the phase state may change from the high-symmetry cubic disordered Fd3[combining macron]m phase to the low-symmetry ordered rhombohedral R3[combining macron]m phase as a result of phase transition of the first order close to the second order. It is shown that the rhombohedral structure of CuTi2S4 is formed as a result of the displacements of all types of atoms and the ordering of Cu-atoms (1 : 1 order type in tetrahedral spinel sites), Ti-atoms (1 : 1 : 6 order type in octahedral spinel sites), and S-atoms (1 : 1 : 3 : 3 order type). The Cu- and Ti-atoms form metal nanoclusters which are named a "bunch" of dimers. The "bunch" of dimers in CuTi2S4 is a new type of self-organization of atoms in frustrated spinel-like structures. It is shown that Ti-atoms also form other types of metal nanoclusters: trimers and tetrahedra.

  9. Synthesis of magnesium aluminate spinel by periclase and alumina chlorination

    Energy Technology Data Exchange (ETDEWEB)

    Orosco, Pablo, E-mail: porosco@unsl.edu.ar [Instituto de Investigaciones en Tecnología Química (INTEQUI), Chacabuco y Pedernera, San Luis (Argentina); Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis Chacabuco y Pedernera, San Luis (Argentina); Barbosa, Lucía [Instituto de Investigaciones en Tecnología Química (INTEQUI), Chacabuco y Pedernera, San Luis (Argentina); Instituto de Ciencias Básicas (ICB), Universidad Nacional de Cuyo Parque General San Martín, Mendoza (Argentina); Ruiz, María del Carmen [Instituto de Investigaciones en Tecnología Química (INTEQUI), Chacabuco y Pedernera, San Luis (Argentina); Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis Chacabuco y Pedernera, San Luis (Argentina)

    2014-11-15

    Highlights: • Use of chlorination for the synthesis of magnesium aluminate spinel. • The reagents used were alumina, periclase and chlorine. • Isothermal and non-isothermal assays were performed in air and Cl{sub 2}–N{sub 2} flows. • The chlorination produced magnesium aluminate spinel at 700 °C. • Selectivity of the chlorination reaction to obtain spinel is very high. - Abstract: A pyrometallurgical route for the synthesis of magnesium aluminate spinel by thermal treatment of a mechanical mixture containing 29 wt% MgO (periclase) and 71 wt% Al{sub 2}O{sub 3} (alumina) in chlorine atmosphere was developed and the results were compared with those obtained by calcining the same mixture of oxides in air atmosphere. Isothermal and non-isothermal assays were performed in an experimental piece of equipment adapted to work in corrosive atmospheres. Both reagents and products were analyzed by differential thermal analysis (DTA), X-ray diffraction (XRD) and X-ray fluorescence (XRF). Thermal treatment in Cl{sub 2} atmosphere of the MgO–Al{sub 2}O{sub 3} mixture produces magnesium aluminate spinel at 700 °C, while in air, magnesium spinel is generated at 930 °C. The synthesis reaction of magnesium aluminate spinel was complete at 800 °C.

  10. Synthesis and Electrochemical Performance of Spinel LiMn2O4-x(SO4)x Cathode Materials

    Institute of Scientific and Technical Information of China (English)

    CHEN,Zhao-Yong(陈召勇); HE,Yi(贺益); LI,Zhi-Jie(李志杰); GAO,Li-Zhen(高利珍); JIANG,Qi(江奇); YU,Zuo-Long(于作龙)

    2002-01-01

    The spinel LiMn2O4-x(SO4)x compound cathode materials were synthesized by solid-state reaction of the calculated amounts of LiOH@H2O,MnO2 and MnSO4.The results of the electrochemical test demonstrated that these materials exhibited excellent electrochemical properties.The highest reversible capacity of these series of cathode materials was~120mAh/g,and after 50 cycles,this reversible capacity was still around 116 mAh/g with nearly 100% reversible efficiency,which revealed that doped sulfate ion could improve the structural stability of spinel.

  11. Weighted cubic and biharmonic splines

    Science.gov (United States)

    Kvasov, Boris; Kim, Tae-Wan

    2017-01-01

    In this paper we discuss the design of algorithms for interpolating discrete data by using weighted cubic and biharmonic splines in such a way that the monotonicity and convexity of the data are preserved. We formulate the problem as a differential multipoint boundary value problem and consider its finite-difference approximation. Two algorithms for automatic selection of shape control parameters (weights) are presented. For weighted biharmonic splines the resulting system of linear equations can be efficiently solved by combining Gaussian elimination with successive over-relaxation method or finite-difference schemes in fractional steps. We consider basic computational aspects and illustrate main features of this original approach.

  12. Rheological properties of Cubic colloidal suspensions

    Science.gov (United States)

    Boromand, Arman; Maia, Joao

    2016-11-01

    Colloidal and non-colloidal suspensions are ubiquitous in many industrial application. There are numerous studies on these systems to understand and relate their complex rheological properties to their microstructural evolution under deformation. Although most of the experimental and simulation studies are centered on spherical particles, in most of the industrial applications the geometry of the colloidal particles deviate from the simple hard sphere and more complex geometries exist. Recent advances in microfabrication paved the way to fabricate colloidal particles with complex geometries for applications in different areas such as drug delivery where the fundamental understanding of their dynamics has remained unexplored. In this study, using dissipative particle dynamics, we investigate the rheological properties of cubic (superball) particles which are modeled as the cluster of core-modified DPD particles. Explicit representation of solvent particles in the DPD scheme will conserve the full hydrodynamic interactions between colloidal particles. Rheological properties of these cubic suspensions are investigated in the dilute and semi-dilute regimes. The Einstein and Huggins coefficients for these particles with different superball exponent will be calculate which represent the effect of single particle's geometry and multibody interactions on viscosity, respectively. The response of these suspensions is investigated under simple shear and oscillatory shear where it is shown that under oscillation these particles tend to form crystalline structure giving rise to stronger shear-thinning behavior recently measured experimentally.

  13. Half-magnetization plateaux in Cr spinels

    Energy Technology Data Exchange (ETDEWEB)

    Shannon, N [H. H. Wills Physics Lab, Tyndall Av., Bristol BS8 1TL (United Kingdom); Ueda, H [ISSP, University of Tokyo, Kashiwa, 277-8581 (Japan); Motome, Y [Department of Applied Physics, University of Tokyo, Bunkyo-ku, Tokyo 113-8656 (Japan); Penc, K [Research Institute for Solid State Physics and Optics, H-1525 Budapest, P.O.B. 49 (Hungary); Shiba, H [The Institute of Pure and Applied Physics, 2-31-22 Yushima, Bunkyo-ku, Tokyo 113-0034 (Japan); Takagi, H [Department of Advanced Materials Science, University of Tokyo, Kashiwa, 277-8651 (Japan)

    2006-11-15

    Magnetization plateaux, visible as anomalies in magnetic susceptibility at low temperatures, are one of the hallmarks of frustrated magnetism. An extremely robust halfmagnetization plateau is observed in the spinel oxides CdCr{sub 2}O{sub 4} and HgCr{sub 2}O{sub 4}, where it is accompanied by a substantial lattice distortion. We give an overview of the present state experiment for CdCr{sub 2}O{sub 4} and HgCr{sub 2}O{sub 4}, and show how such a half-magnetization plateau arises quite naturally in a simple model of these systems, once coupling to the lattice is taken into account.

  14. Reaction temperature variations on the crystallographic state of spinel cobalt aluminate.

    Science.gov (United States)

    Taguchi, Minori; Nakane, Takayuki; Hashi, Kenjiro; Ohki, Shinobu; Shimizu, Tadashi; Sakka, Yoshio; Matsushita, Akiyuki; Abe, Hiroya; Funazukuri, Toshitaka; Naka, Takashi

    2013-05-21

    In this study, we report a rapid and simple technique for obtaining cobalt aluminate having a spinel structure. The products were prepared from a hydroxide precursor synthesized by coprecipitation of cobalt (Co(2+)) and aluminum (Al(3+)) nitrates with an alkaline solution. The chosen precursor enabled low temperature fabrication of cobalt aluminate with a spinel structure by sintering it for 2 hours at low temperatures (>400 °C). Crystallographic and thermal analyses suggest that the low-temperature-sintered products contain Co(3+) ions stabilized by chemisorbed water and/or hydroxide groups, which was not observed for products sintered at temperatures higher than 1000 °C. The color of the products turned from clear blue (Thenard's blue) to dark green when sintering temperatures were below 1000 °C. Magnetic quantities, Curie constants, and Weiss temperatures show a strong dependence on the sintering temperature. These findings suggest that there are mixed valent states, i.e. Co(2+) and Co(3+), and unique cation distributions at the different crystallographic sites in the spinel structure, especially in the products sintered at lower temperatures.

  15. A general strategy to construct uniform carbon-coated spinel LiMn2O4 nanowires for ultrafast rechargeable lithium-ion batteries with a long cycle life

    Science.gov (United States)

    Sun, Weiwei; Liu, Huiqin; Liu, Yumin; Bai, Gongxun; Liu, Wei; Guo, Shishang; Zhao, Xing-Zhong

    2015-07-01

    Control over one-dimensional growth of spinel-type LiMn2O4 nanowires is challenging in the area of materials science due to their cubic crystal structure. The current strategy is to use a self-support template to fabricate LiMn2O4 nanowires, which is time-consuming and limits their large-scale commercial production. In this paper, we propose a general strategy to construct well-defined LiMn2O4 nanowires terminated with amorphous carbon at the edges by an ingenious method without using any template. Benefited from its unique carbon-coated nanowire structure, the electrode exhibits a capacitor-like rate performance and battery-like high capacity for long-time cycling. Even after 1500 cycles at an extremely high current density of 30 C, approximately 82% of its initial capacity can still be retained. Significantly, the strategy reported here will be beneficial and revelatory to manufacture other extensive one-dimensional robust carbon-decorated nanowires, paving new ways for future developments of ultrafast rechargeable lithium-ion batteries.Control over one-dimensional growth of spinel-type LiMn2O4 nanowires is challenging in the area of materials science due to their cubic crystal structure. The current strategy is to use a self-support template to fabricate LiMn2O4 nanowires, which is time-consuming and limits their large-scale commercial production. In this paper, we propose a general strategy to construct well-defined LiMn2O4 nanowires terminated with amorphous carbon at the edges by an ingenious method without using any template. Benefited from its unique carbon-coated nanowire structure, the electrode exhibits a capacitor-like rate performance and battery-like high capacity for long-time cycling. Even after 1500 cycles at an extremely high current density of 30 C, approximately 82% of its initial capacity can still be retained. Significantly, the strategy reported here will be beneficial and revelatory to manufacture other extensive one-dimensional robust

  16. Local structural studies of the cubic Cd1–xCaxO system through Cd K-edge extended X-ray absorption spectroscopic studies

    Science.gov (United States)

    Srihari, Velaga; Sridharan, V.; Nomura, Masaharu; Sastry, V. Sankara; Sundar, C. S

    2012-01-01

    Cd K-edge extended X-ray absorption fine-structure spectroscopic studies were carried out on Cd1–xCaxO (0 ≤ x ≤0.9) solid solutions and the first and second nearest neighbour (NN) distances and their mean square relative displacement σ2 were estimated. The first NN distance, d Cd–O(x), was found to be smaller than its expected value, a(x)/2, obtained from the X-ray diffraction measurements. It increases monotonically and non-linearly with a negative curvature, comparable with that of the a(x) value variation. The variation σ2 of the 1NN with x is consistent with a disordered solid solution model. The 2NN distances d Cd–Cd(x) and d Cd–Ca(x) are found to follow the average values obtained by X-ray diffraction with d Cd–Ca(x) > d Cd–Cd(x). From detailed analysis it is argued that the solid solution exhibits a bimodal distribution of the 1NN distances, d Cd–O(x) and d Ca–O(x), and that the system belongs to a persistent type. PMID:22713887

  17. Structural and impedance studies of LiNi0.5Mn1.5O4 synthesized by sol-gel method

    Science.gov (United States)

    Lobo, Laurel Simon; Rubankumar, A.; Kalainathan, S.

    2016-05-01

    LiNi0.5Mn1.5O4 is synthesized by sol-gel method by using succinic acid as chelating agent. X-ray diffraction pattern confirms the material is spinel cubic structure with Fd3m space group. Impedance spectroscopy analysis of spinel LiNi0.5Mn1.5O4 was performed under a wide frequency and temperature range of 50 Hz to 5 MHz and 303 K to 783 K respectively. The hopping of the electrons, ionic conductivity and activation energy were analyzed from the relaxation frequency of the imaginary impedance (Z"). The activation energy Ea is calculated from the Arrhenius plots and it is found to be 0.3713 eV, which indicates the existence of oxygen vacancy in the material. Nyquist plot indicates the presence of grain effect in the material and suppression in the grain effect is observed with increasing temperature.

  18. Synthesis of single-crystalline spinel LiMn2 O4 Nanorods for lithium-ion batteries with high rate capability and long cycle life.

    Science.gov (United States)

    Xie, Xiuqiang; Su, Dawei; Sun, Bing; Zhang, Jinqiang; Wang, Chengyin; Wang, Guoxiu

    2014-12-15

    The long-standing challenge associated with capacity fading of spinel LiMn2 O4 cathode material for lithium-ion batteries is investigated. Single-crystalline spinel LiMn2 O4 nanorods were successfully synthesized by a template-engaged method. Porous Mn3 O4 nanorods were used as self-sacrificial templates, into which LiOH was infiltrated by a vacuum-assisted impregnation route. When used as cathode materials for lithium-ion batteries, the spinel LiMn2 O4 nanorods exhibited superior long cycle life owing to the one-dimensional nanorod structure, single-crystallinity, and Li-rich effect. LiMn2 O4 nanorods retained 95.6 % of the initial capacity after 1000 cycles at 3C rate. In particular, the nanorod morphology of the spinel LiMn2 O4 was well-preserved after a long-term cycling, suggesting the ultrahigh structural stability of the single crystalline spinel LiMn2 O4 nanorods. This result shows the promising applications of single-crystalline spinel LiMn2 O4 nanorods as cathode materials for lithium-ion batteries with high rate capability and long cycle life. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Comparison of Dust Lattice Waves in Three-Dimensional Cubic Configurations

    Institute of Scientific and Technical Information of China (English)

    B. Farokhi; A. Hameditabar

    2012-01-01

    A three-dimensional (3D) dusty plasma crystalline with cubic configurations is considered. We calculate the interaction between particles up to distance √2a, implying the second-neighbor interactions for the simple cubic structure, the third-neighbor interactions for the body-centered cubic structure, and the forth-neighbor interactions the for face-centered cubic structure. Longitudinal and transverse dispersion relations are derived in arbitrary directions. The dispersion relations are studied in special directions, I.e. (1,0,0), (l,l,0)/√2, and (1,1, l)/√3- Study of dispersion relations with more neighbor interactions show that in some cases the results change physically.%A three-dimensional (3D) dusty plasma crystalline with cubic configurations is considered.We calculate the interaction between particles up to distance (√2)a,implying the second-neighbor interactions for the simple cubic structure,the third-neighbor interactions for the body-centered cubic structure,and the forth-neighbor interactions the for face-centered cubic structure.Longitudinal and transverse dispersion relations are derived in arbitrary directions.The dispersion relations are studied in special directions,i.e.(1,0,0),(1,1,0)/(√2),and (1,1,1)/(√3).Study of dispersion relations with more neighbor interactions show that in some cases the results change physically.

  20. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1990-07-01

    that the BGaN film remained predominantly single crystal, but shows both a normal cubic [110] pattern and a second hexagonal pattern [0110]. By contrast...27 Transmission electron microscopy (iEM) was used (Hitachi H-800) to more closely examine the microstructural evolution of the BN/ BGaN /GaN epitaxial...area diffraction (SAD) also showed the BGaN layer to be a mixture of cubic and wurtzitic phases. This layer was heavily faulted. The latter phenomenon

  1. Unique atom hyper-kagome order in Na4Ir3O8 and in low-symmetry spinel modifications.

    Science.gov (United States)

    Talanov, V M; Shirokov, V B; Talanov, M V

    2015-05-01

    Group-theoretical and thermodynamic methods of the Landau theory of phase transitions are used to investigate the hyper-kagome atomic order in structures of ordered spinels and a spinel-like Na4Ir3O8 crystal. The formation of an atom hyper-kagome sublattice in Na4Ir3O8 is described theoretically on the basis of the archetype (hypothetical parent structure/phase) concept. The archetype structure of Na4Ir3O8 has a spinel-like structure (space group Fd\\bar 3m) and composition [Na1/2Ir3/2](16d)[Na3/2](16c)O(32e)4. The critical order parameter which induces hypothetical phase transition has been stated. It is shown that the derived structure of Na4Ir3O8 is formed as a result of the displacements of Na, Ir and O atoms, and ordering of Na, Ir and O atoms, ordering dxy, dxz, dyz orbitals as well. Ordering of all atoms takes place according to the type 1:3. Ir and Na atoms form an intriguing atom order: a network of corner-shared Ir triangles called a hyper-kagome lattice. The Ir atoms form nanoclusters which are named decagons. The existence of hyper-kagome lattices in six types of ordered spinel structures is predicted theoretically. The structure mechanisms of the formation of the predicted hyper-kagome atom order in some ordered spinel phases are established. For a number of cases typical diagrams of possible crystal phase states are built in the framework of the Landau theory of phase transitions. Thermodynamical conditions of hyper-kagome order formation are discussed by means of these diagrams. The proposed theory is in accordance with experimental data.

  2. Ferrimagnetism and spin excitation in a Ni–Mn partially inverted spinel prepared using a modified polymeric precursor method

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Rafael A. [Programa de Pos-Graduação em Ciência e Tecnologia de Materiais (POSMAT), Universidade Estadual Paulista, Faculdade de Ciências, Caixa Postal 473, 17033-360 Bauru, São Paulo (Brazil); Institut des Sciences Chimiques de Rennes – UMR 6226, Université de Rennes 1, F-35042 Rennes (France); Tedesco, Julio C.G.; Birk, Jonas O. [The Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen (Denmark); Kalceff, Walter, E-mail: wkalceff@uts.edu.au [School of Physics and Advanced Materials, University of Technology Sydney (UTS), P.O. Box 123, Broadway, NSW 2007 (Australia); Yokaichiya, Fabiano [Laboratório Nacional de Luz Síncrotron (LNLS), Caixa Postal 6192, CEP 13083-970 Campinas, São Paulo (Brazil); Comissao Nacional de Energia Nuclear (CNEN), Instituto de Pesquisas Energeticas e Nucleares (IPEN), Reactor Multiproposito Brasileiro - RMB, Avenida Lineo Prestes 2242, Bloco A, Cidade Universitaria Armando Salles de Oliveira, Sao Paulo (Brazil); Rasmussen, Nina [The Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen (Denmark); Peña, Octavio [Institut des Sciences Chimiques de Rennes – UMR 6226, Université de Rennes 1, F-35042 Rennes (France); Henry, Paul F. [European Spallation Source ESS AB, Box 176, 22100 Lund (Sweden); Simeoni, Giovanna G. [Heinz Maier-Leibnitz Zentrum (MLZ) and Physics Department, Technische Universität München, Lichtenbergstr. 1, 85748 Garching (Germany); Bordallo, Heloisa N. [The Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen (Denmark); European Spallation Source ESS AB, Box 176, 22100 Lund (Sweden); and others

    2014-07-01

    We demonstrate that a Ni–Mn oxide partially inverted spinel (Ni{sub 1−ν}Mn{sub ν})[Ni{sub ν}Mn{sub 2−ν}]O{sub 4} having inversion degree ν ≈ 0.8 and produced by a modified polymeric precursor method exhibits behaviour previously reported only in monophased samples. The structure of the specimen was determined using Rietveld analysis of X-ray and neutron powder diffraction data, showing that at room temperature the material crystallizes in the Fd3{sup ¯}m space group with a lattice constant a = 8.392 Å. Combining magnetization measurements with neutron powder diffraction, we show that the magnetic structure of this spinel is associated with the interplay between the ferromagnetic and antiferromagnetic lattices which coexist due to the cations' presence on both tetrahedral and octahedral sites. Our analysis of the neutron diffraction data confirms the postulated magnetic structure involving a star-like moment arrangement, arising from competition for the B (octahedral) spinel sites by the Ni and Mn cations. Finally, we show that strong magnetic fluctuations are observed in the inelastic neutron scattering data. - Highlights: • Ni–Mn oxide partially-inverted spinel made by modified polymeric precursor method. • Magnetic measurements showed a ferrimagnetic and a parasitic magnetic transition. • NPD revealed a magnetic structure consistent with a star-like moment arrangement. • INS measurements indicated four distinct temperature-dependent magnetic regimes.

  3. Investigations on structural, vibrational and dielectric properties of nanosized Cu doped Mg-Zn ferrites

    Science.gov (United States)

    Yadav, Anand; Rajpoot, Rambabu; Dar, M. A.; Varshney, Dinesh

    2016-05-01

    Transition metal Cu2+ doped Mg-Zn ferrite [Mg0.5Zn0.5-xCuxFe2O4 (0.0 ≤ x ≤ 0.5)] were prepared by sol gel auto combustion (SGAC) method to probe the structural, vibrational and electrical properties. X-ray diffraction (XRD) pattern reveals a single-phase cubic spinel structure without the presence of any secondary phase corresponding to other structure. The average particle size of the parent Mg0.5Zn0.5Fe2O4 is found to be ~29.8 nm and is found to increase with Cu2+ doping. Progressive reduction in lattice parameter of Mg0.5Zn0.5Fe2O4 has been observed due to difference in ionic radii of cations with improved Cu doping. Spinel cubic structure is further confirmed by Raman spectroscopy. Small shift in Raman modes towards higher wave number has been observed in doped Mg-Zn ferrites. The permittivity and dielectric loss decreases at lower doping and increases at higher order doping of Cu2+.

  4. Contemporary artists' spinel pigments: Non-invasive characterization by means of electronic spectroscopy

    Science.gov (United States)

    Angelin, Eva Mariasole; Bacci, Mauro; Bartolozzi, Giovanni; Cantisani, Emma; Picollo, Marcello

    2017-02-01

    The identification of artistic materials represents a fundamental step in supporting the conservation of cultural heritage objects. The importance of their appropriate characterization is particularly relevant in modern-contemporary art, since they could be affected by the occurrence of rapid changes in chemical formulation over time. This paper focuses on an investigation of a series of contemporary blue-green commercial acrylic paints constituted of spinel pigments, using non-invasive spectroscopic techniques. The spectroscopic and color measurements obtained make it possible to characterize the acrylic paints under investigation and to compare the results obtained with those reported in the literature and in spectral databases. To be more precise, the proposed UV-vis-NIR reflectance spectroscopic technique was sensitive enough to characterize the acrylic paints according to their d-d ligand field and the charge transfer (CT) electronic transitions involved in the spinel structures. In addition, an overview of this class of inorganic pigments is also given.

  5. Cubic surfaces and their invariants: Some memories of Raymond Stora

    Directory of Open Access Journals (Sweden)

    Michel Bauer

    2016-11-01

    I then turn to the study of the family of cubic surfaces. They depend on 20 parameters, and the action of the 15 parameter group SL4(C splits the family in orbits depending on 5 parameters. This takes us into the realm of (geometric invariant theory. I review briefly the classical theorems on the structure of the ring of polynomial invariants and illustrate its many facets by looking at a simple example, before turning to the already involved case of cubic surfaces. The invariant ring was described in the 19th century. I show how to retrieve this description via counting/generating functions and character formulae.

  6. Synthesis and optical property of zinc aluminate spinel cryogels

    Directory of Open Access Journals (Sweden)

    Lifen Su

    2016-06-01

    Full Text Available Zinc aluminate spinel cryogels with various molar ratio of Al/Zn are synthesized by sol–gel technology followed by vacuum freeze drying. The structures and optical properties are both found to be affected by the molar ratios of Al/Zn and annealed temperatures. The peaks of zinc oxide (ZnO and zinc dialuminum oxide (ZnAl2O4 are both obtained for the samples with more Zn content annealed at 750 °C or upward. The composites have a large surface area (137 m2/g with mesoporous structure after annealing at 750 °C. The SEM images reveal that the ZnAl2O4 crystals formed a multilayer structure with redundant ZnO particles which deposited on it. Furthermore, the maximum infrared reflectance is about 80% with an improvement of 35% in the infrared region after annealing at 950 °C compared with that of 450 °C, which indicates that these porous cryogels have a potential application as thermal insulating materials at a high temperature.

  7. An effective packing density of binary cubic crystals

    Science.gov (United States)

    Eremin, I. E.; Eremina, V. V.; Sychev, M. S.; Moiseenko, V. G.

    2015-04-01

    The methodology of effective macroscopic calculation of numerical values of internuclear distances in binary crystals of a cubic crystal system is based on the use of coefficients of the structural packing density of the crystal lattice. The possibility of combining the reference data on the main physicochemical parameters of the substance is implemented by synthesis of the corresponding mathematical models.

  8. Trapping of cubic ZnO nanocrystallites at ambient conditions

    DEFF Research Database (Denmark)

    Decremps, F.; Pellicer-Porres, J.; Datchi, F.

    2002-01-01

    Dense powder of nanocrystalline ZnO has been recovered at ambient conditions in the metastable cubic structure after a heat treatment at high pressure (15 GPa and 550 K). Combined x-ray diffraction (XRD) and x-ray absorption spectroscopy (XAS) experiments have been performed to probe both long-ra...

  9. Orbital and spin ordering physics of the Mn3O4 spinel

    Science.gov (United States)

    Pal, Santanu; Lal, Siddhartha

    2017-08-01

    Motivated by recent experiments, we present a comprehensive theoretical study of the geometrically frustrated strongly correlated magnetic insulator Mn3O4 spinel oxide based on a microscopic Hamiltonian involving lattice, spin, and orbital degrees of freedom. Possessing the physics of degenerate eg orbitals, this system shows a strong Jahn-Teller effect at high temperatures. Further, careful attention is paid to the special nature of the superexchange physics arising from the 90∘ Mn-O-Mn bonding angle. The Jahn-Teller and superexchange-based orbital-spin Hamiltonians are then analyzed in order to track the dynamics of orbital and spin ordering. We find that a high-temperature structural transition results in orbital ordering the nature of which is mixed with respect to the two originally degenerate eg orbitals. This ordering of orbitals is shown to relieve the intrinsic geometric frustration of the spins on the spinel lattice, leading to ferrimagnetic Yafet-Kittel ordering at low temperatures. Finally, we develop a model for a magnetoelastic coupling in Mn3O4 , enabling a systematic understanding of the experimentally observed complexity in the low-temperature structural and magnetic phenomenology of this spinel. Our analysis predicts that a quantum fluctuation-driven orbital-spin liquid phase may be stabilized at low temperatures upon the application of pressure.

  10. A new hypercube variant: Fractal Cubic Network Graph

    Directory of Open Access Journals (Sweden)

    Ali Karci

    2015-03-01

    Full Text Available Hypercube is a popular and more attractive interconnection networks. The attractive properties of hypercube caused the derivation of more variants of hypercube. In this paper, we have proposed two variants of hypercube which was called as “Fractal Cubic Network Graphs”, and we have investigated the Hamiltonian-like properties of Fractal Cubic Network Graphs FCNGr(n. Firstly, Fractal Cubic Network Graphs FCNGr(n are defined by a fractal structure. Further, we show the construction and characteristics analyses of FCNGr(n where r=1 or r=2. Therefore, FCNGr(n is a Hamiltonian graph which is obtained by using Gray Code for r=2 and FCNG1(n is not a Hamiltonian Graph. Furthermore, we have obtained a recursive algorithm which is used to label the nodes of FCNG2(n. Finally, we get routing algorithms on FCNG2(n by utilizing routing algorithms on the hypercubes.

  11. Tetragonal and cubic zirconia multilayered ceramic constructs created by EPD.

    Science.gov (United States)

    Mochales, Carolina; Frank, Stefan; Zehbe, Rolf; Traykova, Tania; Fleckenstein, Christine; Maerten, Anke; Fleck, Claudia; Mueller, Wolf-Dieter

    2013-02-14

    The interest in electrophoretic deposition (EPD) for nanomaterials and ceramics production has widely increased due to the versatility of this technique to effectively combine different materials in unique shapes and structures. We successfully established an EPD layering process with submicrometer sized powders of Y-TZP with different mol percentages of yttrium oxide (3 and 8%) and produced multilayers of alternating tetragonal and cubic phases with a clearly defined interface. The rationale behind the design of these multilayer constructs was to optimize the properties of the final ceramic by combining the high mechanical toughness of the tetragonal phase of zirconia together with the high ionic conductivity of its cubic phase. In this work, a preliminary study of the mechanical properties of these constructs proved the good mechanical integrity of the multilayered constructs obtained as well as crack deflection in the interface between tetragonal and cubic zirconia layers.

  12. Body-centered-cubic Ni and its magnetic properties.

    Science.gov (United States)

    Tian, C S; Qian, D; Wu, D; He, R H; Wu, Y Z; Tang, W X; Yin, L F; Shi, Y S; Dong, G S; Jin, X F; Jiang, X M; Liu, F Q; Qian, H J; Sun, K; Wang, L M; Rossi, G; Qiu, Z Q; Shi, J

    2005-04-08

    The body-centered-cubic (bcc) phase of Ni, which does not exist in nature, has been achieved as a thin film on GaAs(001) at 170 K via molecular beam epitaxy. The bcc Ni is ferromagnetic with a Curie temperature of 456 K and possesses a magnetic moment of 0.52+/-0.08 micro(B)/atom. The cubic magnetocrystalline anisotropy of bcc Ni is determined to be +4.0x10(5) ergs x cm(-3), as opposed to -5.7x10(4) ergs x cm(-3) for the naturally occurring face-centered-cubic (fcc) Ni. This sharp contrast in the magnetic anisotropy is attributed to the different electronic band structures between bcc Ni and fcc Ni, which are determined using angle-resolved photoemission with synchrotron radiation.

  13. Capturing dynamic cation hopping in cubic pyrochlores

    Science.gov (United States)

    Brooks Hinojosa, Beverly; Asthagiri, Aravind; Nino, Juan C.

    2011-08-01

    In direct contrast to recent reports, density functional theory predicts that the most stable structure of Bi2Ti2O7 pyrochlore is a cubic Fd3¯m space group by accounting for atomic displacements. The displaced Bi occupies the 96g(x,x,z) Wyckoff position with six equivalent sites, which create multiple local minima. Using nudged elastic band method, the transition states of Bi cation hopping between equivalent minima were investigated and an energy barrier between 0.11 and 0.21 eV was determined. Energy barriers associated with the motion of Bi between equivalent sites within the 96g Wyckoff position suggest the presence of dielectric relaxation in Bi2Ti2O7.

  14. Thermal expansion of spinel-type Si3N4

    DEFF Research Database (Denmark)

    Paszkowics, W.; Minkikayev, R.; Piszora, P.

    2004-01-01

    The lattice parameter and thermal expansion coefficient (TEC) for the spinel-type Si3N4 phase prepared under high-pressure and high-temperature conditions are determined for 14 K......The lattice parameter and thermal expansion coefficient (TEC) for the spinel-type Si3N4 phase prepared under high-pressure and high-temperature conditions are determined for 14 K...

  15. Tame Kernels of Pure Cubic Fields

    Institute of Scientific and Technical Information of China (English)

    Xiao Yun CHENG

    2012-01-01

    In this paper,we study the p-rank of the tame kernels of pure cubic fields.In particular,we prove that for a fixed positive integer m,there exist infinitely many pure cubic fields whose 3-rank of the tame kernel equal to m.As an application,we determine the 3-rank of their tame kernels for some special pure cubic fields.

  16. Two-dimensional cubic convolution.

    Science.gov (United States)

    Reichenbach, Stephen E; Geng, Frank

    2003-01-01

    The paper develops two-dimensional (2D), nonseparable, piecewise cubic convolution (PCC) for image interpolation. Traditionally, PCC has been implemented based on a one-dimensional (1D) derivation with a separable generalization to two dimensions. However, typical scenes and imaging systems are not separable, so the traditional approach is suboptimal. We develop a closed-form derivation for a two-parameter, 2D PCC kernel with support [-2,2] x [-2,2] that is constrained for continuity, smoothness, symmetry, and flat-field response. Our analyses, using several image models, including Markov random fields, demonstrate that the 2D PCC yields small improvements in interpolation fidelity over the traditional, separable approach. The constraints on the derivation can be relaxed to provide greater flexibility and performance.

  17. Site-specific spin crossover in F e2Ti O4 post-spinel under high pressure up to nearly a megabar

    Science.gov (United States)

    Xu, W. M.; Hearne, G. R.; Layek, S.; Levy, D.; Itié, J.-P.; Pasternak, M. P.; Rozenberg, G. Kh.; Greenberg, E.

    2017-07-01

    X-ray diffraction studies to ˜90 GPa at room temperature show that F e2Ti O4 ferrous inverse spinel undergoes the following sequence of structural transitions: cubic (F d 3 ¯m ) →˜8 GPa tetragonal (I 41/a m d ) →˜16 GPa orthorhombic (C m c m ) →˜55 GPa orthorhombic (P m m a ) , at the indicated onset transition pressures. Within the Cmcm phase, site-specific spin crossover is initiated and involves only highly distorted octahedral sites constituting ˜25 % of all Fe locations. This is manifest as a steeper volume decrease of Δ V /V0˜3.5 % beyond ˜40 GPa and an emergent diamagnetic component discerned in 57Fe Mössbauer spectroscopy at variable cryogenic temperatures. A subsequent C m c m →P m m a Fe/Ti disorder-order reconfiguration is facilitated at sixfold coordinated (octahedral) sites. The rest of the high-spin Fe in sixfold and eightfold coordinated sites (˜75 % abundance) in the Pmma phase exhibit average saturation internal magnetic fields of Hh f˜42 T to ˜90 GPa , typical of spin-only (orbitally quenched) Fermi-contact values. By contrast, average Hh f˜20 T values, signifying unquenched orbital moments, occur below the 40 -45 GPa spin-crossover initiation regime in the Cmcm phase. Therefore, site-specific spin crossover invokes a cooperative lattice response and polyhedral distortions at the rest of the high-spin Fe sites, translating to 3 d level (sub-band) changes and consequential orbital moment quenching. Near ˜90 GPa , F e2Ti O4 is a partially spin-converted chemically ordered Pmma post-spinel having a persistent charge gap of ˜100 meV . Despite structural symmetry changes, partial spin crossover and lattice compressibility, resulting in a ˜33 % total reduction in unit-cell volume and corresponding 3 d bandwidth broadening, strong electron correlations persist at high densification.

  18. Study of irradiation damages in MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} spinels in the framework of nuclear waste transmutation; Dommages d'irradiation dans des ceramiques de structure spinelle MgAl{sub 2}O{sub 4} et ZnAl{sub 2}O{sub 4} application a la transmutation des dechets nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Thiriet-Dodane, C

    2002-07-01

    The transmutation of minor actinides in-reactor is one solution currently being studied for the long time management of nuclear waste. In the heterogeneous concept the radionuclides are incorporating in an inert ceramic matrix. The support material must be insensitive to radiation damage. Fission product damage is the main radiation damage source during the transmutation process and therefore it is of the utmost importance to study their effects. We irradiated spinels MgAl{sub 2}O{sub 4} (matrix of reference) and ZnAl{sub 2}O{sub 4} by fast ions (by example: {sup 86}Kr of approximately 400 MeV) simulating the fission products. Under these conditions, the damage is primarily due to the electronic energy losses (S{sub e}). One of the structural features of spinel AB{sub 2}O{sub 4} is that the two cations (A{sup 2+} and B{sup 3+}) can exchange their site. This phenomenon is quantified by the inversion parameter. We highlight by XRD in grazing incidence that the structural changes observed in MgAl{sub 2}O{sub 4} correspond to an order-disorder transition from the cation sub-networks and not to a phase shift as described in the literature. Using other techniques characterizing the space group (Raman spectroscopy) as well as the local order (NMR 27Al, spectroscopy of absorption X with the thresholds K of Al and Zn), we confirm this interpretation. Moreover, for a fluence of 10{sup 14} ions/cm{sup 2}, the loss of the order at long distance is observed thus meaning a beginning of amorphization of material. The ZnAl{sub 2}O{sub 4} spinel presents the same behaviour. For this last spinel, an evolution of the inversion parameter according to the stopping power 2 was highlighted after irradiation by ions {sup 86}Kr from approximately 20 MeV. We illustrate our study by the analysis of the results obtained in XRD of an irradiation out of composite fuel (MgAl{sub 2}O{sub 4} + UO{sub 2}) called THERMHET. (authors)

  19. Effects of thermal metamorphism on compositions of lunar spinels

    Science.gov (United States)

    Misra, K. C.; Taylor, L. A.

    1977-01-01

    The reported study represents an attempt to evaluate experimentally the compositional and textural changes that are likely to be observed in the Fe-Ti-Cr spinels of lunar igneous rocks by subsequent thermal metamorphism. The Apollo 12 igneous rock, 12018,43, was chosen for this investigation because an earlier study of another fraction of this rock by El Goresy et al. (1971) has reported an almost continuous trend of spinel compositions between Cr-Ulvoespinel and Ti-chromite. The nature of the compositional changes in the heated spinels (and ilmenites) is found to be such that the changes cannot be explained by intragranular adjustments alone. In the heated sample, pyroxene grains adjacent to the high-Ti spinels show a decrease in FeO, and an increase in MgO and Al2O3 at the interface. This may account for the MgO depletion and a part of the FeO enrichment in the high-Ti spinels. It is believed that the heating experiment demonstrates that thermal metamorphism of lunar basalts is likely to modify the compositions of their preexisting spinels (and ilmenites).

  20. Microstructure of Swift Heavy Ion Irradiated MgAl(Sub 2)O(Sub 4) Spinel

    Energy Technology Data Exchange (ETDEWEB)

    Matzke, H.; Skuratov, V.A.; Zinkle, S.J.

    1998-11-30

    Plan view and cross-section transmission electron microscopy was used to investigate the microstructure of magnesium aluminate spinel (MgAl{sub 2}O{sub 4}) following room temperature irradiation with either 430 MeV Kr, 614 MeV Xe, or 72 MeV I ions. The fluences ranged from 1 x 10{sup 16}/m{sup 2} (single track regime) to 1 x 10{sup 20}/m{sup 2}. Destruction of the ordered spinel crystal structure on both the anion and cation sublattices was observed in the ion tracks at low fluences. At intermediate fluences, the overlapping ion tracks induced the formation of a new metastable crystalline phase. Amorphization with a volumetric expansion of {approximately}35% was observed in spinel irradiated with swift heavy ions (electronic stopping powers >7 keV/nm) at fluences above 1 x 10{sup 19}/m{sup 2}. These results demonstrate that swift heavy ion radiation can induce microstructural changes not achievable with conventional elastic collision irradiation at comparable temperatures.

  1. Structural parameters and X-ray Debye temperature determination study on copper-ferrite-aluminates

    Science.gov (United States)

    Lakhani, V. K.; Pathak, T. K.; Vasoya, N. H.; Modi, K. B.

    2011-03-01

    The compositional dependence of structural parameters and X-ray Debye temperature for CuAl xFe 2- xO 4 ( x = 0.0, 0.2, 0.4 and 0.6) spinel ferrite system has been studied by means of X-ray powder diffraction (XRD) patterns analysis at 300 K. The XRD data have been used to determine the lattice constant, X-ray density, distribution of cations among the tetrahedral and octahedral sites of spinel lattice, oxygen positional parameter, site radii, bond angle, bond length and interionic distances. The X-ray Debye temperatures have been determined from integrated intensities of selected Bragg reflections. It is found that Al 3+-substitution has marked influence on various parameters. A deficit of Cu 2+-cations at the octahedral sites of the spinel lattice leads to the absence of co-operative active Jahn-Teller distortion and the crystal structure retains into cubic. The increasing disagreement between observed and calculated intensities and reduction in intensity of diffracted beam with increasing Al-concentration have been explained based on preferred orientation and extinction effects. The effect of oxygen deficiency on intensity ratios of planes has been discussed in brief.

  2. Cubic liquid crystalline nanoparticles: optimization and evaluation for ocular delivery of tropicamide.

    Science.gov (United States)

    Verma, Purnima; Ahuja, Munish

    2016-10-01

    The purpose of this study was to investigate the potential of cubic liquid crystalline nanoparticles for ocular delivery of tropicamide. Ultrasound-assisted fragmentation of cubic liquid crystalline bulk phases resulted in cubic liquid crystalline nanoparticles employing Pluronic F127 as dispersant. The effects of process variables such as sonication time, sonication amplitude, sonication depth, and pre-mixing time on particle size and polydispersity index was investigated using central composite design. The morphology of tropicamide-loaded nanoparticles was found to be nearly cubical in shape by transmission electron microscopy observation. Further, small angle X-ray scattering experiment confirmed the presence of D and P phase cubic structures in coexistence. The optimized tropicamide-loaded cubic nanoparticles showed in vitro corneal permeation of tropicamide across isolated porcine cornea comparable to its commercial preparation, Tropicacyl®. Ocular tolerance was evaluated by Hen's egg-chorioallantoic membrane test and histological studies. The results of in vivo mydriatic response study demonstrated a remarkably higher area under mydriatic response curve (AUC0→1440 min) values of cubic nanoparticles over Tropicacyl® indicating better therapeutic value of cubic nanoparticles. Furthermore, tropicamide-loaded cubic nanoparticles exhibited prolonged mydriatic effect on rabbits as compared to commercial conventional aqueous ophthalmic solution.

  3. Cubic surfaces and their invariants: Some memories of Raymond Stora

    Science.gov (United States)

    Bauer, Michel

    2016-11-01

    Cubic surfaces embedded in complex projective 3-space are a classical illustration of the use of old and new methods in algebraic geometry. Recently, they made their appearance in physics, and in particular aroused the interest of Raymond Stora, to the memory of whom these notes are dedicated, and to whom I'm very much indebted. Each smooth cubic surface has a rich geometric structure, which I review briefly, with emphasis on the 27 lines and the combinatorics of their intersections. Only elementary methods are used, relying on first order perturbation/deformation theory. I then turn to the study of the family of cubic surfaces. They depend on 20 parameters, and the action of the 15 parameter group SL4 (C) splits the family in orbits depending on 5 parameters. This takes us into the realm of (geometric) invariant theory. I review briefly the classical theorems on the structure of the ring of polynomial invariants and illustrate its many facets by looking at a simple example, before turning to the already involved case of cubic surfaces. The invariant ring was described in the 19th century. I show how to retrieve this description via counting/generating functions and character formulae.

  4. Cubical local partial orders on cubically subdivided spaces - Existence and construction

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    2006-01-01

    The geometric models of higher dimensional automata (HDA) and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes...

  5. Cubical local partial orders on cubically subdivided spaces - existence and construction

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    The geometric models of Higher Dimensional Automata and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes...

  6. Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.

    Science.gov (United States)

    Weierstall, Uwe; James, Daniel; Wang, Chong; White, Thomas A; Wang, Dingjie; Liu, Wei; Spence, John C H; Bruce Doak, R; Nelson, Garrett; Fromme, Petra; Fromme, Raimund; Grotjohann, Ingo; Kupitz, Christopher; Zatsepin, Nadia A; Liu, Haiguang; Basu, Shibom; Wacker, Daniel; Han, Gye Won; Katritch, Vsevolod; Boutet, Sébastien; Messerschmidt, Marc; Williams, Garth J; Koglin, Jason E; Marvin Seibert, M; Klinker, Markus; Gati, Cornelius; Shoeman, Robert L; Barty, Anton; Chapman, Henry N; Kirian, Richard A; Beyerlein, Kenneth R; Stevens, Raymond C; Li, Dianfan; Shah, Syed T A; Howe, Nicole; Caffrey, Martin; Cherezov, Vadim

    2014-01-01

    Lipidic cubic phase (LCP) crystallization has proven successful for high-resolution structure determination of challenging membrane proteins. Here we present a technique for extruding gel-like LCP with embedded membrane protein microcrystals, providing a continuously renewed source of material for serial femtosecond crystallography. Data collected from sub-10-μm-sized crystals produced with less than 0.5 mg of purified protein yield structural insights regarding cyclopamine binding to the Smoothened receptor.

  7. CLASSIFICATION OF CUBIC PARAMETERIZED HOMOGENEOUS VECTOR FIELDS

    Institute of Scientific and Technical Information of China (English)

    Karnal H.Yasir; TANG Yun

    2002-01-01

    In this paper the cubic homogeneous parameterized vector fields are studied.The classification of the phase portrait near the critical point is presented. This classification is an extension of the result given by Takens to the cubic homogeneous parameterized vector fields with six parameters.

  8. CLASSIFICATION OF CUBIC PARAMETERIZED HOMOGENEOUS VECTOR FIELDS

    Institute of Scientific and Technical Information of China (English)

    KamalH.Yasir; TNAGYun

    2002-01-01

    In this paper the cubic homogeneous parameterized vector fields are studied.The classification of the phase portrait near the critical point is presented.This classification is an extension of the result given by takens to the cubic homogeneous parameterized vector fields with six parameters.

  9. Structural, Raman spectroscopic and microwave dielectric studies on spinel Li{sub 2}Zn{sub (1−x)}Ni{sub x}Ti{sub 3}O{sub 8} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Santosh Kumar; Kiran, S. Roopas; Murthy, V.R.K., E-mail: vrkm@iitm.ac.in

    2013-09-16

    Li{sub 2}Zn{sub (1−x)}Ni{sub x}Ti{sub 3}O{sub 8} (x = 0, 0.1, 0.2, 0.4 and 1.0) microwave dielectric ceramics were studied with the help of powder X-ray diffraction and Raman spectroscopic measurements. These ceramic materials were synthesized by conventional solid state reaction method and observed to crystallize in cubic crystal system with P4{sub 3}32 space group. The cation's occupancies in tetrahedral and octahedral sites were quantified by performing Rietveld refinement. The occupancy of the Li{sup 1+} and Ni{sup 2+} in the respective tetrahedral and octahedral sites were found to increase, whereas occupancy of Zn{sup 2+} in tetrahedral site was observed to decrease with increase in Ni substitution. This decrease in occupancy of Zn{sup 2+} in tetrahedral site increased the AC conductivity by allowing the migration path 8c-12d-8c, which in turn increases the dielectric loss in these compounds. Dielectric constant and observed ionic polarizability were linearly decreased by increasing the Ni substitution. Raman spectra revealed that the shift in A{sub 1g} mode of ZnO{sub 4} tetrahedra to higher wavenumber side was due to increase of Li{sup 1+} at tetrahedral site and narrower FWHM of symmetric stretching mode of Zn–O corresponded to the higher quality factor. - Highlights: • Li{sub 2}Zn{sub (1−x)}Ni{sub x}Ti{sub 3}O{sub 8} compounds were synthesized by solid state reaction method. • Tetrahedral occupancy of different cations was obtained by Rietveld refinement. • The variation of Q × f with tetrahedral occupancy of Zn{sup 2+} was studied. • Raman spectroscopy also revealed the variation of AC conductivity with occupancy.

  10. Structural and magnetic properties of Ni{sub 0.8}Co{sub 0.2−2x}Cu{sub x}Mn{sub x}Fe{sub 2}O{sub 4} spinel ferrites prepared via solution combustion route

    Energy Technology Data Exchange (ETDEWEB)

    Jadhav, Pragati [Thick and Thin Film Device Laboratory, Department of Physics, Shivaji University, Kolhapur 416004, Maharashtra (India); Patankar, Ketaki, E-mail: ketakiketan@gmail.com [Department of Physics, Rajaram College, Kolhapur 416004, Maharashtra (India); Mathe, Vikas [Novel Materials Research Laboratory, Department of Physics, Savitribai Phule University, Pune 411007, Maharashtra (India); Tarwal, N.L. [Lal Bahadur Shastri College, Satara 415001 (India); Research Institute for Solar and Sustainable Energies (RISE), Gwangju Institute of Science and Technology (GIST), Gwangju 500 712 (Korea, Republic of); Jang, Jae-Hung [Research Institute for Solar and Sustainable Energies (RISE), Gwangju Institute of Science and Technology (GIST), Gwangju 500 712 (Korea, Republic of); Puri, Vijaya, E-mail: vrp_phy@unishivaji.ac.in [Thick and Thin Film Device Laboratory, Department of Physics, Shivaji University, Kolhapur 416004, Maharashtra (India)

    2015-07-01

    Ni{sub 0.8}Co{sub 0.2−2x}Cu{sub x}Mn{sub x}Fe{sub 2}O{sub 4} ferrites (with x=0.01, 0.03, 0.05, 0.07 and 0.09) were prepared using solution combustion route. X-ray diffraction analysis indicates the presence of the characteristic most intense (311) peak along with other reflections confirming the formation of spinel ferrite in each composition. SEM images show formation of porous structured agglomerates with submicron sized grains. The microstrain measurement of ferrite series is non-linear with variation in dopant concentration for a given magnetic field. The magnetic hysteresis at room temperature indicates the ferrimagnetic behavior of synthesized ferrite system. The magnetic and mechanical properties were seen to be comparatively higher for x=0.07 composition. The presence of sexset in Mössbauer spectra confirms the ferrimagnetic nature of all the ferrites. - Highlights: • Quaternary ferrites prepared by solution combustion route reported for the first time. • The pole to pole variation in the immediately close compositions has been reported for the first time and explained in the light of cation distribution. • x=0.07 composition yields better magnetic as well as magnetomechanical properties.

  11. Nanoparticles of spinel and perovskite ferromagnets and prospects for their application in medicine

    Energy Technology Data Exchange (ETDEWEB)

    Belous, A. G., E-mail: belous@ionc.kar.net, E-mail: solopan@ukr.net, E-mail: yelenicho@ukr.net; Solopan, S. O., E-mail: belous@ionc.kar.net, E-mail: solopan@ukr.net, E-mail: yelenicho@ukr.net; Yelenich, O. V., E-mail: belous@ionc.kar.net, E-mail: solopan@ukr.net, E-mail: yelenicho@ukr.net [Institute of General and Inorganic Chemistry, prospekt Palladina 32-34, 03142 Kyiv (Ukraine); Tovstolytkin, A. I., E-mail: atov@imag.kiev.ua [Institute of Magnetism, bulvar Vernadskoho 36-b, 03142 Kyiv (Ukraine); Kolodiazhnyi, T. V., E-mail: kolodiazhnyi.taras@nims.go.jp [National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Osinsky, S. P., E-mail: osion@onconet.kiev.ua, E-mail: bybnovskayal@ukr.net; Bubnovskaya, L. N., E-mail: osion@onconet.kiev.ua, E-mail: bybnovskayal@ukr.net [R.E. Kavetsky Institute of Experimental Pathology, Oncology and Radiobiology, vul. Vasylkivska 45, 03022 Kyiv (Ukraine)

    2014-11-05

    In this work, nanoparticles of La{sub 0.75}Sr{sub 0.25}MnO{sub 3} compounds with perovskite structure and AFe{sub 2}O{sub 4} (A = Mn, Fe, Co, Ni, Zn) with spinel structure have been synthesized by precipitation from diethylene glycol and microemulsion using Triton X-100 surfactant. Comparative X-ray diffraction and magnetic studies of the synthesized nanoparticles have been carried out. Magnetic fluids prepared from synthesized nanopowders have been characterized by calorimetric measurements of specific loss power (SLP)

  12. Nonlinear optical imaging of defects in cubic silicon carbide epilayers.

    Science.gov (United States)

    Hristu, Radu; Stanciu, Stefan G; Tranca, Denis E; Matei, Alecs; Stanciu, George A

    2014-06-11

    Silicon carbide is one of the most promising materials for power electronic devices capable of operating at extreme conditions. The widespread application of silicon carbide power devices is however limited by the presence of structural defects in silicon carbide epilayers. Our experiment demonstrates that optical second harmonic generation imaging represents a viable solution for characterizing structural defects such as stacking faults, dislocations and double positioning boundaries in cubic silicon carbide layers. X-ray diffraction and optical second harmonic rotational anisotropy were used to confirm the growth of the cubic polytype, atomic force microscopy was used to support the identification of silicon carbide defects based on their distinct shape, while second harmonic generation microscopy revealed the detailed structure of the defects. Our results show that this fast and noninvasive investigation method can identify defects which appear during the crystal growth and can be used to certify areas within the silicon carbide epilayer that have optimal quality.

  13. Thermoelastic properties of spinels. - Is there a soft mode phase transition at 15 GPa in Gahnite?

    Science.gov (United States)

    Wehber, M.; Lathe, C.; Reichmann, H. J.; Speziale, S.; Schilling, F. R.

    2010-12-01

    Spinels are a large mineral group with the general formula AB2X4. They play important roles in geosciences as well as in technical applications. Spinels crystallize in the cubic space group Fd-3m. Magnetite (Fe2+Fe3+2O4), franklinite (Zn2+Fe3+2O4) and gahnite (Zn2+Al3+2O4) were investigated at the DESY/HASYLAB (Hamburg, Germany) using synchrotron radiation. The experiments were carried out at MAX80 (F2.1 Beamline) and at MAX200x (W2 Beamline). Both multi anvil presses use energy-dispersive X-ray diffraction. Isothermal experiments were performed up to 15 GPa with MAX200x, compression experiments using MAX80 apparatus were conducted up to 5 GPa at temperatures of 298, 500, 700, 900 and 1100 K. The bulk moduli for each sample were calculated using second and third order Birch-Murnaghan equation of state, respectively. In addition, the thermal expansion coefficient and thermal Grüneisenparameter were calculated from the high-pressure/high-temperature data. Results are shown in table 1. At the GFZ German Research Center for Geosciences a single crystal of the same gahnite sample was investigated using Brillouin-scattering. The velocities of the p- and s-waves were measured up to 21.4 GPa in a diamond anvil cell. The following values were found at room pressure: C11 = 295 GPa, C12 = 163 GPa, C44 = 139 GPa and KS = 207 GPa. The pressure derivatives C’11 and C’12 have similar values up to 15 GPa (3.9 and 4.2), whereas C’44 shows a clearly lower value of 0.6. Above 15 GPa the values for C’11 and C’12 increases to 19.5 and 16.8, while C’44 (-3.4) changed to a negative slope. This behavior points towards a soft mode phase transition. At room temperature the transition is observed at about 15 GPa.Table 1: Results of the multi-anvil experiments. KT is the isothermal bulk modulus, calculated with the second (2nd) and third (3rd) order Birch-Murnaghan equation of state. K’ is the pressure derivative of the bulk modulus, α0 the thermal expansion coefficient and

  14. The compressibility of cubic white and orthorhombic, rhombohedral, and simple cubic black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Clark, Simon M; Zaug, Joseph

    2010-03-10

    The effect of pressure on the crystal structure of white phosphorus has been studied up to 22.4 GPa. The ?alpha phase was found to transform into the alpha' phase at 0.87 +- 0.04 GPa with a volume change of 0.1 +- 0.3 cc/mol. A fit of a second order Birch- Murnaghan equation to the data gave Vo = 16.94 ? 0.08 cc/mol and Ko = 6.7 +- 0.5 GPa for the alpha phase and Vo = 16.4 +- 0.1 cc/mol and Ko = 9.1 +- 0.3 GPa for the alpha' phase. The alpha' phase was found to transform to the A17 phase of black phosphorus at 2.68 +- 0.34 GPa and then with increasing pressure to the A7 and then simple cubic phase of black phosphorus. A fit of a second order Birch-Murnaghan equation to our data combined with previous measurements gave Vo = 11.43 +- 0.05 cc/mol and Ko = 34.7 +- 0.5 GPa for the A17 phase, Vo = 9.62 +- 0.01 cc/mol and Ko = 65.0 +- 0.6 GPa for the A7 phase and , Vo = 9.23 +- 0.01 cc/mol and Ko = 72.5 +- 0.3 GPa for the simple cubic phase.

  15. Cubic III-nitrides: potential photonic materials

    Science.gov (United States)

    Onabe, K.; Sanorpim, S.; Kato, H.; Kakuda, M.; Nakamura, T.; Nakamura, K.; Kuboya, S.; Katayama, R.

    2011-01-01

    The growth and characterization of some cubic III-nitride films on suitable cubic substrates have been done, namely, c- GaN on GaAs by MOVPE, c-GaN and c-AlGaN on MgO by RF-MBE, and c-InN and c-InGaN (In-rich) on YSZ by RFMBE. This series of study has been much focused on the cubic-phase purity as dependent on the respective growth conditions and resulting electrical and optical properties. For c-GaN and c-InN films, a cubic-phase purity higher than 95% is attained in spite of the metastable nature of the cubic III-nitrides. However, for c-AlGaN and c-InGaN films, the cubic-phase purity is rapidly degraded with significant incorporation of the hexagonal phase through stacking faults on cubic {111} faces which may be exposed on the roughened growing or substrate surface. It has been shown that the electron mobilities in c-GaN and c-AlGaN films are much related to phase purity.

  16. Structural and magnetic characterization and cation distribution of nanocrystalline Co{sub x}Fe{sub 3−x}O{sub 4} ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Wahba, Adel Maher, E-mail: a_m_wahba@yahoo.co.uk [Department of Engineering Physics and Mathematics, Faculty of Engineering, Tanta University (Egypt); Bakr Mohamed, Mohamed [Physics Department, Taibah University, Al-Madinah Al-Munawara (Saudi Arabia); Ain shams University, Faculty of Science, Physics Department, Cairo (Egypt)

    2015-03-15

    Structural and magnetic properties have been investigated for Co{sub x}Fe{sub 3−x}O{sub 4} nanoferrites (x=0.5–1.2, with a step increment of 0.1) prepared by a citrate-precursor autocombustion method. X-ray diffraction patterns (XRD) and Fourier-transform infrared (FTIR) spectra prove the formation of a cubic spinel phase of CoFe{sub 2}O{sub 4}, besides x-dependent FeCo{sub 2}O{sub 4} spinel for samples with x≥0.7. Size of the formed nano-crystals ranges from 34 to 45 nm, which is further confirmed with a TEM micrograph. Investigating magnetic parameters such as saturation magnetization, coercivity, and remanence field, through vibrating sample magnetometry (VSM) data, revealed a strong dependence of the magnetic properties of each sample on its own cation distribution being suggested according to the experimental results of XRD, VSM, and IR data. - Highlights: • Co{sub x}Fe{sub 3−x}O{sub 4} nanoferrites have been prepared by citrate-precursor method. • XRD peaks and IR bands confirmed pure spinel structure for x≥0.7. • Structural and magnetic parameters strongly depend on the cation distribution. • A cation distribution was proposed based on and quite matching experimental data.

  17. Generalized Vaidya spacetime for cubic gravity

    CERN Document Server

    Ruan, Shan-Ming

    2015-01-01

    We present a kind of generalized Vaidya solutions of a new cubic gravity in five dimensions whose field equations in spherically spacetime are always second order like the Lovelock gravity. We also study the thermodynamics of its apparent horizon and get its entropy expression and generalized Misner-Sharp energy. Finally we present the first law and second law hold in this gravity. Although all the results are analogue to those in Lovelock gravity, we in fact introduce the contribution of new cubic term in five dimensions where cubic Lovelock term is just zero.

  18. Cubical sets as a classifying topos

    DEFF Research Database (Denmark)

    Spitters, Bas

    Coquand’s cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. We show that the underlying cube category is the opposite of the Lawvere theory of De...... Morgan algebras. The topos of cubical sets itself classifies the theory of ‘free De Morgan algebras’. This provides us with a topos with an internal ‘interval’. Using this interval we construct a model of type theory following van den Berg and Garner. We are currently investigating the precise relation...

  19. Spin Filtering in Epitaxial Spinel Films with Nanoscale Phase Separation

    KAUST Repository

    Li, Peng

    2017-05-08

    The coexistence of ferromagnetic metallic phase and antiferromagnetic insulating phase in nanoscaled inhomogeneous perovskite oxides accounts for the colossal magnetoresistance. Although the model of spin-polarized electron transport across antiphase boundaries has been commonly employed to account for large magnetoresistance (MR) in ferrites, the magnetic anomalies, the two magnetic phases and enhanced molecular moment, are still unresolved. We observed a sizable MR in epitaxial spinel films (NiCo2O4-δ) that is much larger than that commonly observed in spinel ferrites. Detailed analysis reveals that this MR can be attributed to phase separation, in which the perfect ferrimagnetic metallic phase and ferrimagnetic insulating phase coexist. The magnetic insulating phase plays an important role in spin filtering in these phase separated spinel oxides, leading to a sizable MR effect. A spin filtering model based on Zeeman effect and direct tunneling is developed to account for MR of the phase separated films.

  20. Spin Filtering in Epitaxial Spinel Films with Nanoscale Phase Separation.

    Science.gov (United States)

    Li, Peng; Xia, Chuan; Li, Jun; Zhu, Zhiyong; Wen, Yan; Zhang, Qiang; Zhang, Junwei; Peng, Yong; Alshareef, Husam N; Zhang, Xixiang

    2017-05-23

    The coexistence of ferromagnetic metallic phase and antiferromagnetic insulating phase in nanoscaled inhomogeneous perovskite oxides accounts for the colossal magnetoresistance. Although the model of spin-polarized electron transport across antiphase boundaries has been commonly employed to account for large magnetoresistance (MR) in ferrites, the magnetic anomalies, the two magnetic phases and enhanced molecular moment, are still unresolved. We observed a sizable MR in epitaxial spinel films (NiCo2O4-δ) that is much larger than that commonly observed in spinel ferrites. Detailed analysis reveals that this MR can be attributed to phase separation, in which the perfect ferrimagnetic metallic phase and ferrimagnetic insulating phase coexist. The magnetic insulating phase plays an important role in spin filtering in these phase separated spinel oxides, leading to a sizable MR effect. A spin filtering model based on Zeeman effect and direct tunneling is developed to account for MR of the phase separated films.

  1. The Microstructure and Properties of Alumina—Rich Spinel and Its Products

    Institute of Scientific and Technical Information of China (English)

    SHIGan; SUNGeng-chen

    1995-01-01

    The paper describes the effect of chemical composition on the microstructure and properties of spinel specimens synthesized from bauxite and magnesite,The alumina-rich spinel with higher ratio of Al2O3/MgO,with smaller spinel grain,contains more titaniferous mineral and silicate phase compared to the spinel with lower Al2O3/MgO ratio.In the products obtained from alumina-rich spinel and magnesite clinker,the ratio of Al2O3/MgO of spinel decreases,ti-taniferous mineral and silicate phase in the spinel aggregate are changed,and its content tends to degradation,contrasted with original alumina-rich spinel,The products have good high temperature properties.

  2. Synthesis, structural, dielectric and magnetic properties of polyol assisted copper ferrite nano particles

    Science.gov (United States)

    Pavithradevi, S.; Suriyanarayanan, N.; Boobalan, T.

    2017-03-01

    Nanocrystalline copper ferrite CuFe2O4 is synthesized by co-precipitation method in ethylene glycol as chelating agent, using sodium Hydroxide as precipitator at pH 8. The as synthesized CuFe2O4 is annealed at temperatures of 350 °C, 700 °C, and 1050 °C for 2 h respectively. The thermal analysis of the synthesized sample is done by TG technique. It is shown that at 260 °C ethylene glycol has evaporated completely and after 715 °C, spinel ferrite is formed with a cubic structure. The calculated lattice parameters are in agreement with the reported values. FTIR spectra of CuFe2O4 nano particles are as synthesized and annealed at 1050 °C and recorded between 400 cm-1 and 4000 cm-1. It shows that when the temperature increases ethylene glycol gradually evaporates. Finally, nano crystalline single phase spinel ferrite is obtained. X-ray diffraction (XRD) and electron diffraction (EDS) studies show that the sample is indexed as the face centered cubic spinel structure. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) indicated that the particles are flaky and spherical with the crystallite size in the range of 25-34 nm. From the dielectric studies, the dielectric constant decreases as the frequency increases. Low value of dielectric loss at higher frequencies suggests that the material is suitable for high frequency applications. AC conductivity increases with frequency. The magnetic properties of the samples are measured using a vibrating sample magnetometer (VSM) at room temperature, which shows that the sample exhibited a typical super paramagnetic behavior at low temperature. The saturation magnetization, remanant magnetism, and coercivity increases with applied field.

  3. nanocomposites with body- centered cubic structure%一步法制备体心立方结构的介孔碳/氧化硅纳米复合材料

    Institute of Scientific and Technical Information of China (English)

    刘玉荣; 涂铭旌; 张进

    2012-01-01

    以酚醛树脂预聚体(Res01)为碳源前驱体,嵌段共聚物聚氧乙烯-聚氧丙烯-聚氧乙烯(PEO-PPO-PEO,F127)和聚二甲基硅氧烷-聚氧乙烯(PDMS-PEO)为混合模板剂,采用溶剂挥发诱导自组装(EISA)方法制备了有序介孔碳-氧化硅纳米复合材料,并进一步采用小角X射线散射(SAXS)、透射电子显微镜(TEM)和氮气吸脱附分析对所制备样品的结构和组成进行表征.结果表明,所制备的介孔碳/氧化硅纳米复合材料具有体心立方Im3m结构,其BET比表面积、总孔容和孔径分别为l410m^2/g,1.12cm^3/g和5.4nm.%Mixed amphiphilic block copolymers of poly (ethylene oxide) - poly (propylene oxide) -poly (ethylene oxide) ( PEO - PPO - PEO) and polydimethylsiloxane poly ( ethylene oxide ) ( PDMS - PEO) have been successfully used as cotemplates to prepare ordered mesoporous carbon/silica nanocomposites by using phenolic resol polymer as a carbon precursor via the strategy of evaporation induced selfassembly (EISA). The structure and compositions of the samples have been characterized by smallangle X- ray scattering (SAXS), transmission electron microscopy (TEM) and nitrogen- sorption measurements. Experiments show that body - centered cubic ( space group lm'3m) mesoporous carbon/silica nanocomposite have been obtained. The BET surface areas, total pore sizes and pore volumes of mesoporous car- bon/silica nanocomposite are 1 410 m^2/g, 1. 12 cm^3/g and 5.4 nm,respectively.

  4. High-pressure phase transition and properties of spinel ZnMn2O4

    DEFF Research Database (Denmark)

    Åbrink, S.; Waskowska, A.; Gerward, Leif

    1999-01-01

    X-ray photoelectron spectroscopy, magnetic measurements, and a single-crystal x-ray structure determination at normal pressure have shown that Jahn-Teller active manganese ions in ZnMn2O4 are present in one valence state (III) on the octahedral sites of the spinel structure. The high-pressure beh...... of the Mn3+ ions is moved to the d(x2-y2) level, which is revealed as an abrupt fall of observed magnitude of the distortion of the bulk crystal above P-c. [S0163-1829(99)08341-1].......X-ray photoelectron spectroscopy, magnetic measurements, and a single-crystal x-ray structure determination at normal pressure have shown that Jahn-Teller active manganese ions in ZnMn2O4 are present in one valence state (III) on the octahedral sites of the spinel structure. The high......-pressure behavior of ZnMn2O4 was investigated up to 52 GPa using the energy-dispersive x-ray diffraction technique and synchrotron radiation. The structural first-order phase transition from the body-centered to primitive-tetragonal cell takes place at P-c = 23 GPa. The high-pressure phase is metastable down...

  5. Structural analysis of emerging ferrite: Doped nickel zinc ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Rajinder; Kumar, Hitanshu; Singh, Ragini Raj; Barman, P. B., E-mail: pb.barman@juit.ac.in [Nanotechnology Lab, Department of Physics & Materials Science, Jaypee University of Information Technology, Waknaghat, Solan (H.P)-173234 (India)

    2015-08-28

    Ni{sub 0.6-x}Zn{sub 0.4}Co{sub x}Fe{sub 2}O{sub 4} (x = 0, 0.033, 0.264) nanoparticles were synthesized by sol-gel method and annealed at 900°C. Structural properties of all prepared samples were examined with X-ray diffraction (XRD). The partial formation of hematite (α-Fe{sub 2}O{sub 3}) secondary phase with spinel phase cubic structure of undoped and cobalt doped nickel zinc ferrite was found by XRD peaks. The variation in crystallite size and other structural parameters with cobalt doping has been calculated for most prominent peak (113) of XRD and has been explained on the basis of cations ionic radii difference.

  6. A highly ordered cubic mesoporous silica/graphene nanocomposite

    Science.gov (United States)

    Lee, Chang-Wook; Roh, Kwang Chul; Kim, Kwang-Bum

    2013-09-01

    A highly ordered cubic mesoporous silica (KIT-6)/graphene nanocomposite and 2D KIT-6 nanoflakes were synthesized using a novel synthesis methodology. The non-ionic triblock copolymer, P123, played a dual role as a structure-directing agent in the formation of the cubic mesoporous structure and as a cross-linking agent between mesoporous silica and graphene. The prepared (KIT-6)/graphene nanocomposite could act as a template for the preparation of mesoporous material/graphene nanocomposites.A highly ordered cubic mesoporous silica (KIT-6)/graphene nanocomposite and 2D KIT-6 nanoflakes were synthesized using a novel synthesis methodology. The non-ionic triblock copolymer, P123, played a dual role as a structure-directing agent in the formation of the cubic mesoporous structure and as a cross-linking agent between mesoporous silica and graphene. The prepared (KIT-6)/graphene nanocomposite could act as a template for the preparation of mesoporous material/graphene nanocomposites. Electronic supplementary information (ESI) available: S1: TEM images of disordered mesoporous silica/graphene nanocomposite; S2: TEM images of KIT-6/GO nanocomposite; S3: Thermogravimetric analysis of KIT-6/GO and KG-400-700; S4: SEM and TEM images of KIT-6; S5: Low angle XRD, Raman spectra, N2 adsorption isotherms, pore size distribution and photographic images of the prepared samples; S6: TEM image and N2 adsorption isotherms of mesoporous carbon/graphene nanocomposite; S7: XPS C1s spectra of the prepared samples. See DOI: 10.1039/c3nr03108j

  7. Bicontinuous cubic liquid crystalline nanoparticles for oral delivery of Doxorubicin

    DEFF Research Database (Denmark)

    Swarnakar, Nitin K; Thanki, Kaushik; Jain, Sanyog

    2014-01-01

    PURPOSE: The present study explores the potential of bicontinous cubic liquid crystalline nanoparticles (LCNPs) for improving therapeutic potential of doxorubicin. METHODS: Phytantriol based Dox-LCNPs were prepared using hydrotrope method, optimized for various formulation components, process...... variables and lyophilized. Structural elucidation of the reconstituted formulation was performed using HR-TEM and SAXS analysis. The developed formulation was subjected to exhaustive cell culture experiments for delivery potential (Caco-2 cells) and efficacy (MCF-7 cells). Finally, in vivo pharmacokinetics...

  8. Epitaxial Growth of Cubic Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal

    Science.gov (United States)

    Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor)

    2011-01-01

    Hetero-epitaxial semiconductor materials comprising cubic crystalline semiconductor alloys grown on the basal plane of trigonal and hexagonal substrates, in which misfit dislocations are reduced by approximate lattice matching of the cubic crystal structure to underlying trigonal or hexagonal substrate structure, enabling the development of alloyed semiconductor layers of greater thickness, resulting in a new class of semiconductor materials and corresponding devices, including improved hetero-bipolar and high-electron mobility transistors, and high-mobility thermoelectric devices.

  9. Magnetic, dielectric and microwave absorption properties of rare earth doped Ni-Co and Ni-Co-Zn spinel ferrites

    Science.gov (United States)

    Stergiou, Charalampos

    2017-03-01

    In this article we analyze the electromagnetic properties of rare earth substituted Ni-Co and Ni-Co-Zn cubic ferrites in the microwave band, along with their performance as microwave absorbing materials. Ceramic samples with compositions Ni0.5Co0.5Fe2-xRxO4 and Ni0.25Co0.5Zn0.25Fe2-xRxO4 (R=Y and La, x=0, 0.02), fabricated with the solid state reaction method, were characterized with regard to the complex permeability μ*(f) and permittivity ε*(f) up to 20 GHz. The rare earth substitutions basically affect the microwave μ*(f) spectra and the dynamic magnetization mechanisms of domain wall motion and magnetization rotation. Key parameters for this effect are the reduced magnetocrystalline anisotropy and the created crystal inhomogeneities. Moreover, permittivity is increased with the Y and La content, due to the enhancement of the dielectric orientation polarization. Regarding the electromagnetic wave attenuation, the prepared ferrites exhibit narrowband return losses (RL) by virtue of the cancellation of multiple reflections, when their thickness equals an odd multiple of quarter-wavelength. Interestingly, the zero-reflection conditions are satisfied in the vicinity of the ferromagnetic resonance. As the rare earth doping shifts this mechanism to lower frequencies, loss peaks with RL>46 dB occur at 4.1 GHz and 5 GHz for Y and La-doped Ni-Co-Zn spinels, whereas peaks with RL>40 dB appear at 18 GHz and 19 GHz for Y and La-doped Ni-Co spinels, respectively. The presented experimental findings underline the potential of cubic ferrites with high Co concentration in the suppression of electromagnetic reflections well above the 1 GHz region.

  10. Study of structural and magnetic properties of (Co–Cu)Fe{sub 2}O{sub 4}/PANI composites

    Energy Technology Data Exchange (ETDEWEB)

    Hashim, Mohd., E-mail: md.hashim09@gmail.com [Department of Applied Physics, Aligarh Muslim University, Aligarh 202 002 (India); Alimuddin [Department of Applied Physics, Aligarh Muslim University, Aligarh 202 002 (India); Shirsath, Sagar E. [Spin Device Technology Centre, Department of Information Engineering, Shinshu University, Nagano 380-8553 (Japan); Meena, S.S. [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Road, New Delhi 110 012 (India); Kumar, Shalendra [Department of Physics, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of); Bhatt, Pramod [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Jotania, R.B. [Department of Physics, School of Science, Gujarat University, Ahmedabad 380 009 (India); Kumar, Ravi [Centre for Material Science Engineering, National Institute of Technology, Hamirpur 171 005, HP (India)

    2013-08-15

    The nanocomposites of the polyaniline and Co{sub 1−x}Cu{sub x}Fe{sub 2}O{sub 4} (PANI/CoCuFe) were prepared by in-situ oxidative polymerization of aniline. Prepared nanocomposites samples were characterized by using various experimental techniques like X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FT-IR), field emission scanning electron microscope (FE-SEM), vibrating sample magnetometer (VSM), Mössbauer spectroscopy and ultraviolet–visible spectrophotometry (UV–VIS). The elemental analysis as obtained from the energy dispersive X-ray spectroscopy (EDAX) measurement is in close agreement with the expected composition from the stoichiometry of the reactant solutions. XRD result confirms that all the samples have the single phase cubic spinel structure. Unit cell parameter ‘a’ is found to decrease with the increase in copper ion substitution. The crystallite size was investigated by using the Debye–Scherer formula and it was found in the range of ∼28–37 nm. FE-SEM confirmed the homogeneous and well defined surface morphology of the synthesized samples. FT-IR study showed the main absorption bands corresponding to the spinel structure those arose due to the tetrahedral and octahedral stretching vibrations. Cation distribution was estimated using XRD data. Hysteresis measurements revealed that the saturation magnetization decreased with increase in Cu{sup 2+} substitution. Magnetic environment of {sup 57}Fe in Cu-doped cobalt ferrite was investigated by using Mössbauer spectroscopy. Mössbauer study evidenced the ferrimagnetic behavior of the synthesized samples. - Highlights: • Crystallite size decreases with increasing Cu{sup 2+} substitution. • The prepared samples show the formation of single phase cubic spinel structure. • Cation distribution shows that Cu and Co ions shows strong preference toward octahedral B site. • Magnetization decreases with increasing Cu{sup 2+} substitution. • Mössbauer study shows

  11. Enhancement of MgAl2O4 spinel formation from coprecipitated precursor by powder processing

    Indian Academy of Sciences (India)

    Soumen Pal; A K Bandyopadhyay; S Mukherjee; B N Samaddar; P G Pal

    2011-07-01

    Although low temperature fast coprecipitation technique has been used to synthesize stoichiometric (MgO–nAl2O3, = 1) MgAl2O4 spinel forming precursor, delayed spinellization has always been the concern in this process. In this article, the precursor of this ‘fast technique’ has been used for bulk production by further processing by high speed mixing with solvents and mechanical activation by attrition milling in terms of superior spinellization. At 1000°C, MgAl2O4 – -Al2O3 solid solution and MgO phases are formed (spinel formed by 1000°C is regarded as primary spinel). At higher temperatures, due to large agglomerate size, MgO can not properly interact with the exsolved -Al2O3 from spinel solid solution to form secondary spinel; and consequently spinellization gets affected. Solvent treatment and attrition milling of the coprecipitated precursor disintegrate the larger agglomerates into smaller size (effect is more in attrition). Then MgO comes in proper contact with exsolved alumina, and therefore total spinel formation (primary + secondary) is enhanced. Extent of spinellization, for processed calcined samples where some alumina exists as solid solution with spinel, can be determined from the percentage conversion of MgO. Analysis of the processed powders suggests that the 4 h attrited precursor is most effective in terms of nano size (< 25 nm) stoichiometric spinel crystallite formation at ≤ 1100°C.

  12. MOVING SCREW DISLOCATION IN CUBIC QUASICRYSTAL

    Institute of Scientific and Technical Information of China (English)

    ZHOU Wang-min; SONG Yu-hai

    2005-01-01

    The elasticity theory of the dislocation of cubic quasicrystals is developed.The governing equations of anti-plane elasticity dynamics problem of the quasicrystals were reduced to a solution of wave equations by introducing displacement functions,and the analytical expressions of displacements, stresses and energies induced by a moving screw dislocation in the cubic quasicrystalline and the velocity limit of the dislocation were obtained. These provide important information for studying the plastic deformation of the new solid material.

  13. 2-rational Cubic Spline Involving Tension Parameters

    Indian Academy of Sciences (India)

    M Shrivastava; J Joseph

    2000-08-01

    In the present paper, 1-piecewise rational cubic spline function involving tension parameters is considered which produces a monotonic interpolant to a given monotonic data set. It is observed that under certain conditions the interpolant preserves the convexity property of the data set. The existence and uniqueness of a 2-rational cubic spline interpolant are established. The error analysis of the spline interpolant is also given.

  14. Cubical version of combinatorial differential forms

    DEFF Research Database (Denmark)

    Kock, Anders

    2010-01-01

    The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry.......The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry....

  15. Development of Highly Effective Nanoparticle Spinel Catalysts for Aerobic Oxidation of Benzylic Alcohols

    Institute of Scientific and Technical Information of China (English)

    JI,Hong-Bing(纪红兵); WANG,Le-Fu(王乐夫)

    2002-01-01

    Spinel catalyst MnFe1.8Cu0.15Ru0.05O4 with particle size of about 42 nm is an effective heterogeneous catalyst for the oxidation of benzylic alcohols. The substitution of Fe for Cu improves its catalytic activity. Based on the characterization of BET, XPS and EXAFS, two factors influencing the structure and texture of the catalyst caused by the substitution of Cu for Fe may be assumed: physical factor responsible for the increasing of surface area; chemical factor responsible for the transformation of Ru-O bonds to Ru = O bonds. β-Elimination is considered to be an important step in the reaction.

  16. Computational design of axion insulators based on 5d spinel compounds.

    Science.gov (United States)

    Wan, Xiangang; Vishwanath, Ashvin; Savrasov, Sergey Y

    2012-04-06

    Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site Coulomb correlation U and exotic electronic properties, in particular, a large magnetoelectric coupling characteristic of axion electrodynamics. Depending on U, other electronic phases including a 3D Weyl semimetal and Mott insulator are also shown to occur.

  17. Electronic and magnetic properties of the spinel semiconductor CdCr2Se4

    Science.gov (United States)

    Continenza, Alessandra; de Pascale, Teresa; Meloni, Franco; Serra, Marina

    1994-01-01

    We present a first-principles study of the electronic and magnetic properties of the chromium spinel CdCr2Se4, a ferromagnetic semiconductor, which, for its interesting magnetic and electric properties has been the object of many experimental studies. Using calculations based on the full-potential linearized augmented plane wave relativistic scheme we are able to reproduce the structural equilibrium properties and to explain many of the features measured by resonant photoemission spectroscopy. In particular, we analyze the contribution of the Cr 3d electrons in a density-of-states study including the two spin orientations and a comparison with the binary analog CdSe.

  18. Synthesis of zinc aluminate (ZnAl2O4) spinel and its application as photocatalyst

    OpenAIRE

    Battiston,Suellen; Rigo,Caroline; Severo,Eric da Cruz; Mazutti,Marcio Antonio; Kuhn,Raquel Cristine; Gündel,André; Foletto,Edson Luiz

    2014-01-01

    ZnAl2O4 spinel was synthesized by co-precipitation using ammonia as precipitating agent, followed by thermal treatment at 750 ºC. The structural properties of particles were investigated by X-ray diffraction (XRD), atomic force microscopy (AFM), differential thermal analysis (DTA), and N2 adsorption/desorption isotherms (BET) techniques. The photocatalytic activity was evaluated in the degradation of organic pollutant in aqueous solution under sunlight. The results showed that the ZnAl2O4 par...

  19. Studies on Spinel LiMn2O4 Cathode Material Synthesized from Different Mn Sources

    Institute of Scientific and Technical Information of China (English)

    唐致远; 冯季军; 彭亚宁

    2004-01-01

    The spinel LiMn2O4 cathode material was synthesized with the solid-state reaction method. Four manganese compounds including electrolytic manganese dioxide (EMD), MnCO3, Mn3O4 and nano-EMD were used as Mn sources while LiOH·H2O was used as the uniform Li source. The crystal structure characteristics of these samples produced were investigated by means of XRD, SEM, particle size distribution analysis and specific surface area testing. Their electrochemical properties were also studied by comparing their specific capacity, charge and discharge efficiency and cycle performance.

  20. NOVEL SPINEL-FAMILY REFRACTORIES FOR HIGH-TEMPERATURE, HIGH-ALKALINE ENVIRONMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Hemrick, James Gordon [ORNL; Smith, Jeffrey D [ORNL; O' Hara, Kelley [University of Missouri, Rolla; Colavito, [Minteq International, Inc.; Rodrigues-Schroer, Angela [Minteq International, Inc.

    2010-01-01

    Many factors often limit the application of currently available refractory materials. Such factors may include chemical attack, mechanical degradation, temperature limitations, and installation or repair issues. Additionally, energy losses may be associated with the above considerations as well as environmental impacts. The research objectives of this project are to develop innovative refractory compositions based on the spinel crystal structure or advanced alumino-silicate systems utilizing novel aggregates, binder systems (bonds), methods of phase formation, and refractory application systems. Efforts to this end and results to date are discussed along with future plans for industrial validation trials.

  1. Rapid synthesis of monodispersed highly porous spinel nickel cobaltite (NiCo{sub 2}O{sub 4}) electrode material for supercapacitors

    Energy Technology Data Exchange (ETDEWEB)

    Naveen, A. Nirmalesh, E-mail: nirmalesh.naveen@gmail.com; Selladurai, S. [Ionics Laboratory, Department of Physics, Anna University, Chennai-600025 (India)

    2015-06-24

    Monodispersed highly porous spinel nickel cobaltite electrode material was successfully synthesized in a short time using combustion technique. Single phase cubic nature of the spinel nickel cobaltite with average crystallite size of 24 nm was determined from X-ray diffraction study. Functional groups present in the compound were determined from FTIR study and it further confirms the spinel formation. FESEM images reveal the porous nature of the prepared material and uniform size distribution of the particles. Electrochemical evaluation was performed using Cyclic Voltammetry (CV) technique, Chronopotentiometry (CP) and Electrochemical Impedance Spectroscopy (EIS). Results reveal the typical pseudocapacitive behaviour of the material. Maximum capacitance of 754 F/g was calculated at the scan rate of 5 mV/s, high capacitance was due to the unique porous morphology of the electrode. Nyquist plot depicts the low resistance and good electrical conductivity of nickel cobaltite. It has been found that nickel cobaltite prepared by this typical method will be a potential electrode material for supercapcitor application.

  2. Understanding the effect of an in situ generated and integrated spinel phase on a layered Li-rich cathode material using a non-stoichiometric strategy.

    Science.gov (United States)

    Zhang, Jicheng; Gao, Rui; Sun, Limei; Li, Zhengyao; Zhang, Heng; Hu, Zhongbo; Liu, Xiangfeng

    2016-09-14

    Recently, spinel-layered integrated Li-rich cathode materials have attracted great interest due to the large enhancement of their electrochemical performances. However, the modification mechanism and the effect of the integrated spinel phase on Li-rich layered cathode materials are still not very clear. Herein, we have successfully synthesized the spinel-layered integrated Li-rich cathode material using a facile non-stoichiometric strategy (NS-LNCMO). The rate capability (84 mA h g(-1)vs. 28 mA h g(-1), 10 C), cycling stability (92.4% vs. 80.5%, 0.2 C), low temperature electrochemical capability (96.5 mA h g(-1)vs. 59 mA h g(-1), -20 °C), initial coulomb efficiency (92% vs. 79%) and voltage fading (2.77 V vs. 3.02 V, 200 cycles@1 C) of spinel-layered integrated Li-rich cathode materials have been significantly improved compared with a pure Li-rich phase cathode. Some new insights into the effect of the integrated spinel phase on a layered Li-rich cathode have been proposed through a comparison of the structure evolution of the integrated and Li-rich only materials before and after cycling. The Li-ion diffusion coefficient of NS-LNCMO has been enlarged by about 3 times and almost does not change even after 100 cycles indicating an enhanced structure stability. The integration of the spinel phase not only enhances the structure stability of the layered Li-rich phase during charging-discharging but also expands the interslab spacing of the Li-ion diffusion layer, and elongates TM-O covalent bond lengths, which lowers the activation barrier of Li(+)-transportation, and alleviates the structure strain during the cycling procedure.

  3. Structural properties of Cd–Co ferrites

    Indian Academy of Sciences (India)

    S P Dalawai; T J Shinde; A B Gadkari; P N Vasambekar

    2013-10-01

    Ferrite samples with composition, CdCo1−Fe2O4 ( = 0.80, 0.85, 0.90, 0.95 and 1.0), were prepared by standard ceramic method and characterized by XRD, IR and SEM techniques. X-ray analysis confirms the formation of single phase cubic spinel structure. Lattice constant and grain size of the samples increase with increase in cadmium content. Bond length (A–O) and ionic radii (A) on -sites increase, whereas bond length (B–O) and ionic radii (B) on -site decrease. The crystallite sites of the samples lie in the range of 29.1–42.8 nm. IR study shows two absorption bands around 400 cm-1 and 600 cm-1 corresponding to tetrahedral and octahedral sites, respectively.

  4. Is inner core seismic anisotropy a marker of plastic flow of cubic iron?

    CERN Document Server

    Lincot, A; Cardin, Philippe

    2015-01-01

    This paper investigates whether observations of seismic anisotropy are compatible with a cubic structure of the inner core Fe alloy. We assume that anisotropy is the result of plastic deformation within a large scale flow induced by preferred growth at the inner core equator. Based on elastic moduli from the literature, bcc- or fcc-Fe produce seismic anisotropy well below seismic observations ($\\textless{}0.4\\%$). A Monte-Carlo approach allows us to generalize this result to any form of elastic anisotropy in a cubic system. Within our model, inner core global anisotropy is not compatible with a cubic structure of Fe alloy. Hence, if the inner core material is indeed cubic, large scale coherent anisotropic structures, incompatible with plastic deformation induced by large scale flow, must be present.

  5. Hydrostatic pressure dependence on the collapsing of heptamer clusters in the charge ordered spinel AlV2O4

    Science.gov (United States)

    Kalavathi, S.; Vennila Raju, Selva; Chandra, Sharat; Williams, Quentin; Sahu, P. Ch.

    2017-01-01

    Charge frustrated spinels have engaged the interest of condensed matter studies due to the novel formation of multimer molecular sub units that lifts the degeneracy in the ground state. An exhaustive study on the stability of these molecular sub units is not available in the literature. In the present study, evidence has been obtained for the first time that hydrostatic pressure beyond 21 GPa, destabilizes the vanadium heptamer molecular sub units reversibly in the unique ambient temperature charge ordered spinel AlV2O4. The bulk modulus and its pressure derivative of the charge ordered phase are constrained. In addition a systematic structural analysis as a function of temperature shows destabilization of vanadium trimers those stack up to make the heptamer units. The crystal structure and total energy have been calculated using first principles density functional formalism (GGA approximation) as a function of pressure. The results obtained corroborate the stability of the frustrated phase beyond 20 GPa.

  6. Reduction of a Ni/Spinel Catalyst for Methane Reforming

    DEFF Research Database (Denmark)

    Kehres, Jan; Andreasen, Jens Wenzel; Fløystad, Jostein Bø

    2015-01-01

    A nickel/spinel (Ni/MgAl2O4) catalyst, w(Ni) = 22 wt%, was investigated in situ during reduction with wide angle X-ray scattering (WAXS) in a laboratory setup and with anomalous small angle X-ray scattering (ASAXS) at a synchrotron source. Complementary high resolution transmission electron micro...

  7. Lithium manganese spinel materials for high-rate electrochemical applications

    Institute of Scientific and Technical Information of China (English)

    Anna V. Potapenko; Sviatoslav A. Kirillov

    2014-01-01

    In order to successively compete with supercapacitors, an ability of fast discharge is a must for lithium-ion batteries. From this point of view, stoichiometric and substituted lithium manganese spinels as cathode materials are one of the most prospective candidates, especially in their nanosized form. In this article, an overview of the most recent data regarding physico-chemical and electrochemical properties of lithium manganese spinels, especially, LiMn2O4 and LiNi0.5Mn1.5O4, synthesized by means of various methods is presented, with special emphasis of their use in high-rate electrochemical applications. In particular, specific capacities and rate capabilities of spinel materials are analyzed. It is suggested that reduced specific capacity is determined primarily by the aggregation of material particles, whereas good high-rate capability is governed not only by the size of crystallites but also by the perfectness of crystals. The most technologically advantageous solutions are described, existing gaps in the knowledge of spinel materials are outlined, and the ways of their filling are suggested, in a hope to be helpful in keeping lithium batteries afloat in the struggle for a worthy place among electrochemical energy systems of the 21st century.

  8. Identification of Spinel Iron Oxide Nanoparticles by 57Fe NMR

    Directory of Open Access Journals (Sweden)

    SangGap Lee

    2011-12-01

    Full Text Available We have synthesized and studied monodisperse iron oxide nanoparticles of smaller than 10 nm to identify between the two spinel phases, magnetite and maghemite. It is shown that 57Fe NMR spectroscopy is a promising tool for distinguishing between the two phases.

  9. Investigation of High-Temperature Slag/Copper/Spinel Interactions

    Science.gov (United States)

    De Wilde, Evelien; Bellemans, Inge; Campforts, Mieke; Guo, Muxing; Blanpain, Bart; Moelans, Nele; Verbeken, Kim

    2016-12-01

    An important cause for the mechanical entrainment of copper droplets in slags during primary and secondary copper production is their interaction with solid spinel particles, hindering the sedimentation of the copper droplets. In the present study, the interactions between the three phases involved (slag-Cu droplets-spinel solids) were investigated using an adapted sessile drop experiment, combined with detailed microstructural investigation of the interaction zone. An industrially relevant synthetic PbO-CaO-SiO2-Cu2O-Al2O3-FeO-ZnO slag system, a MgAl2O4 spinel particle, and pure copper were examined with electron microscopy after their brief interaction at 1523 K (1250 °C). Based on the experimental results, a mechanism depending on the interlinked dissolved Cu and oxygen contents within the slag is proposed to describe the origin of the phenomenon of sticking Cu alloy droplets. In addition, the oxygen potential gradient across the phases ( i.e., liquid Cu, slag, and spinel) appears to affect the Cu entrainment, as deduced from a microstructural analysis.

  10. Investigation of High-Temperature Slag/Copper/Spinel Interactions

    Science.gov (United States)

    De Wilde, Evelien; Bellemans, Inge; Campforts, Mieke; Guo, Muxing; Blanpain, Bart; Moelans, Nele; Verbeken, Kim

    2016-09-01

    An important cause for the mechanical entrainment of copper droplets in slags during primary and secondary copper production is their interaction with solid spinel particles, hindering the sedimentation of the copper droplets. In the present study, the interactions between the three phases involved (slag-Cu droplets-spinel solids) were investigated using an adapted sessile drop experiment, combined with detailed microstructural investigation of the interaction zone. An industrially relevant synthetic PbO-CaO-SiO2-Cu2O-Al2O3-FeO-ZnO slag system, a MgAl2O4 spinel particle, and pure copper were examined with electron microscopy after their brief interaction at 1523 K (1250 °C). Based on the experimental results, a mechanism depending on the interlinked dissolved Cu and oxygen contents within the slag is proposed to describe the origin of the phenomenon of sticking Cu alloy droplets. In addition, the oxygen potential gradient across the phases (i.e., liquid Cu, slag, and spinel) appears to affect the Cu entrainment, as deduced from a microstructural analysis.

  11. Atomistic simulation and ab initio study of the defect structure of spinel-related Li{sub 0.5−0.5x}Mg{sub x}Fe{sub 2.5−0.5x}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Widatallah, H.M., E-mail: hishammw@squ.edu.om [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman); Moore, E.A. [Department of Life, Health and Chemical Sciences, Faculty of Science, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Babo, A.A. [Physics Department, Faculty of Science, University of Khartoum, PO Box 123, Khartoum 11115 (Sudan); Al-Barwani, M.S.; Elzain, M. [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman)

    2012-12-15

    Graphical abstract: Unit cell of Li0{sub 5−0.5x}Mg{sub x}Fe{sub 2.5−0.5x}O{sub 4}, showing the lowest energy structure obtained using interatomic potential and DFT ab initio calculations. Large white spheres O{sup 2−}; small light grey spheres Mg{sup 2+} (evenly substituting of Li{sup +} and Fe{sup 3+} at octahedral sites); small dark grey spheres Fe{sup 3+}; small black spheres Li{sup +}. Display Omitted Highlights: ► Defect structure of Li{sub 0.5−0.5x}Mg{sub x}Fe{sub 2.5−x}O{sub 4} is studied with atomistic and DFT methods. ► 19 possible defect structure models with ∼60 defect configurations are investigated. ► The most favourable model found is when Mg{sup 2+} ions evenly replace Li{sup +} and octahedral Fe{sup 3+}. ► This defect structure decreases the magnetisation relative to that of Li{sub 0.5}Fe{sub 2.5}O{sub 4}. ► Experimentally-deduced models, at variance with the one obtained here, are discussed. -- Abstract: The position of magnesium ions in Mg{sup 2+}-doped lithium ferrite of the composition Li{sub 0.5−0.5x}Mg{sub x}Fe{sub 2.5−0.5x}O{sub 4}, which has been a matter of uncertainty among some experimentalists, is investigated using interatomic potential and ab initio DFT calculations. Among possible 19 defect structure models, some of which have been reported experimentally to be the most favorable, the lowest energy is found for Mg{sup 2+} ions evenly replacing Li{sup +} and Fe{sup 3+} ion on octahedral sites. This gives a decrease in magnetisation for the Mg{sup 2+}-doped ferrite relative to the un-doped lithium ferrite. The results suggest that some experimental observations of increased magnetisation of spinel lithium ferrite on Mg{sup 2+}-doping could be due to substitution of Mg{sup 2+} or Li{sup +} on tetrahedral sites at the high temperatures used in preparation of the solid and/or the presence of undetected defects in the initial precursors.

  12. First-principles investigation of boron defects in nickel ferrite spinel

    Science.gov (United States)

    Rák, Zs.; O'Brien, C. J.; Brenner, D. W.

    2014-09-01

    The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on nuclear reactor fuel rods is a major technological problem with important safety and economical implications. In this work, the electronic structure of nickel ferrite spinel has been investigated using first-principles methods, and the theoretical results have been combined with experimental data to analyze B incorporation into the spinel structure of NFO. Under thermodynamic solid-solid equilibrium between NFO and atomic reservoirs of Ni and Fe, our calculations predict that the incorporation of B into the NFO structure is unfavorable. The main factors that limit B incorporation are the narrow stability domain of NFO and the precipitation of B2O3, Fe3BO5, and Ni3B2O6 compounds as secondary phases. The B incorporation energies depend sensitively on the electron chemical potential (EF) and the charge state of the defect. In n-type NFO, the most stable defect is the Ni vacancy VNi2- while in p-type material lowest the formation energy belongs to the interstitial B occupying a tetrahedrally coordinated site BT2+. Because of these limiting conditions it is more thermodynamically favorable for B to form secondary phases with Fe, Ni and O (e.g. B2O3, Fe3BO5, and Ni3B2O6) than it is to form point defects in NFO.

  13. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics.

    Science.gov (United States)

    Malmir, Hessam; Sahimi, Muhammad; Tabar, M Reza Rahimi

    2016-12-01

    Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO_{2} sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016)2045-232210.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

  14. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics

    Science.gov (United States)

    Malmir, Hessam; Sahimi, Muhammad; Tabar, M. Reza Rahimi

    2016-12-01

    Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO2 sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016), 10.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

  15. Cubic ideal ferromagnets at low temperature and weak magnetic field

    Science.gov (United States)

    Hofmann, Christoph P.

    2017-04-01

    The low-temperature series for the free energy density, pressure, magnetization and susceptibility of cubic ideal ferromagnets in weak external magnetic fields are discussed within the effective Lagrangian framework up to three loops. The structure of the simple, body-centered, and face-centered cubic lattice is taken into account explicitly. The expansion involves integer and half-integer powers of the temperature. The corresponding coefficients depend on the magnetic field and on low-energy effective constants that can be expressed in terms of microscopic quantities. Our formulas may also serve as efficiency or consistency check for other techniques like Green's function methods, where spurious terms in the low-temperature expansion have appeared. We explore the sign and magnitude of the spin-wave interaction in the pressure, magnetization and susceptibility, and emphasize that our effective field theory approach is fully systematic and rigorous.

  16. Reversible Nanoparticle Cubic Lattices in Blue Phase Liquid Crystals.

    Science.gov (United States)

    Gharbi, Mohamed Amine; Manet, Sabine; Lhermitte, Julien; Brown, Sarah; Milette, Jonathan; Toader, Violeta; Sutton, Mark; Reven, Linda

    2016-03-22

    Blue phases (BPs), a distinct class of liquid crystals (LCs) with 3D periodic ordering of double twist cylinders involving orthogonal helical director twists, have been theoretically studied as potential templates for tunable colloidal crystals. Here, we report the spontaneous formation of thermally reversible, cubic crystal nanoparticle (NP) assemblies in BPs. Gold NPs, functionalized to be highly miscible in cyanobiphenyl-based LCs, were dispersed in BP mixtures and characterized by polarized optical microscopy and synchrotron small-angle X-ray scattering (SAXS). The NPs assemble by selectively migrating to periodic strong trapping sites in the BP disclination lines. The NP lattice, remarkably robust given the small particle size (4.5 nm diameter), is commensurate with that of the BP matrix. At the BP I to BP II phase transition, the NP lattice reversibly switches between two different cubic structures. The simultaneous presence of two different symmetries in a single material presents an interesting opportunity to develop novel dynamic optical materials.

  17. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    candidate because of its many similarities with diamond: bonding pattern in the extended network structure, hardness, and the quality of the crystallites.3 However, some degree ionic interaction is a part of the bonding in boron nitride, which is not present in diamond. By investigating the core density...... beyond multipolar modeling of the valence density. As was recently shown in a benchmark study of diamond by Bindzus et al.1 The next step is to investigate more complicated chemical bonding motives, to determine the effect of bonding on the core density. Cubic boron nitride2 lends itself as a perfect...... in boron nitride we may obtain a deeper understanding of the effect of bonding on the total density. We report here a thorough investigation of the charge density of cubic boron nitride with a detailed modelling of the inner atom charge density. By combining high resolution powder X-ray diffraction data...

  18. Mechanism of the body-centered cubic--hexagonal close-packed phase transition in iron.

    Science.gov (United States)

    Bassett, W A; Huang, E

    1987-11-06

    The transition from body-centered cubic to hexagonal close-packed phase in iron has been studied in a diamond anvil cell with synchrotron radiation. The hexagonal close-packed phase, when it first appears, has a ratio of lattice parameters that is significantly larger than normal. This is attributed to a displacive mechanism that causes a distortion of the hexagonal close-packed structure in a body-centered cubic matrix. The hexagonal close-packed phase adjacent to a boundary with the body-centered cubic phase is stretched in the c direction and compressed in the a direction when it first forms.

  19. How Rich is Rich? Placing Constraints on the Abundance of Spinel in the Pink Spinel Anorthosite Lithology on the Moon Through Space Weathering

    Science.gov (United States)

    Gross, J.; Gillis-Davis, J.; Isaacson, P. J.; Le, L.

    2015-01-01

    previously unknown lunar rock was recently recognized in the Moon Mineralogy Mapper (M(sup 3)) visible to near-infrared (VNIR) reflectance spectra. The rock type is rich in Mg-Al spinel (approximately 30%) and plagioclase and contains less than 5% mafic silicate minerals (olivine and pyroxene). The identification of this pink spinel anorthosite (PSA) at the Moscoviense basin has sparked new interest in lunar spinel. Pieters et al. suggested that these PSA deposits might be an important component of the lunar crust. However, Mg-Al spinel is rare in the Apollo and meteorite sample collections (only up to a few wt%), and occurs mostly in troctolites and troctolitic cataclastites. In this study, we are conducting a series of experiments (petrologic and space weathering) to investigate whether deposits of spinel identified by remote sensing are in high concentration (e.g. 30%) or whether the concentrations of spinel in these deposits are more like lunar samples, which contain only a few wt%. To examine the possibility of an impact-melt origin for PSA, conducted 1-bar crystallization experiments on rock compositions similar to pink spinel troctolite 65785. The VNIR spectral reflectance analyses of the low-temperature experiments yield absorption features similar to those of the PSA lithology detected at Moscoviense Basin. The experimental run products at these temperatures contain approximately 5 wt% spinel, which suggests that the spinel-rich deposits detected by M(sup 3) might not be as spinel-rich as previously thought. However, the effect of space weathering on spinel is unknown and could significantly alter its spectral properties including potential weakening of its diagnostic 2-micrometers absorption feature. Thus, weathered lunar rocks could contain more spinel than a comparison with the unweathered experimental charges would suggest. In this study, we have initiated space weathering experiments on 1) pure pink spinel, 2) spinel-anorthite mixtures, and 3) the low

  20. Novel Carboxylic Acid Solvolysis Route to Synthesis Electrode-active Nanostructured Spinel-Li_4Ti_5O_(12) for Lithium Batteries and Hybrid Capacitors

    Institute of Scientific and Technical Information of China (English)

    Teressa; Nathan; Michael; Cloke; S; R; S; Prabaharan

    2007-01-01

    1 Results Nanostructured spinel-type Li4Ti5O12 (LTO) was prepared using Lewis acid base reaction technique involving a mixture of titanium β-diketonate and lithium nitrate as starting materials in the presence of aqueous citric acid as a solvolysis agent. The above method yielded a simple single step process without involving sol to gel conversion. The phase purity of the synthesized product after calcining at 800 ℃ for 24 h in air showed a spinel structure without any residual impurities. The nanostru...

  1. Synthesis and electrochemical characterizations of spinel LiMn1.94MO4 (M = Mn0.06, Mg0.06, Si0.06, (Mg0.03Si0.03)) compounds as cathode materials for lithium-ion batteries

    Science.gov (United States)

    Zhao, Hongyuan; Liu, Xingquan; Cheng, Cai; Li, Qiang; Zhang, Zheng; Wu, Yue; Chen, Bing; Xiong, Weiqiang

    2015-05-01

    The spinel LiMn1.94MO4 (M = Mn0.06, Mg0.06, Si0.06, (Mg0.03Si0.03)) compounds are successfully synthesized by citric acid-assisted sol-gel method. The crystal structures and morphologies of synthesized compounds are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM), respectively. All the compounds possess the cubic spinel structure of LiMn2O4 with space group of Fd-3m. The electrochemical properties of synthesized compounds are investigated by galvanostatic charge-discharge test, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The results show that the Si-doping can increase the discharge capacity of LiMn2O4 due to the more expanded and regular MnO6 octahedra. In particular, for the LiMn1.94Mg0.03Si0.03O4 compound, the addition of Si4+ ions can make up for the shortage of Mg-doping in term of the discharge capacity. As a result, the Mg2+ and Si4+ co-doping has the effect of synergistic enhancement, which can make full use of the respective advantages of Mg-doping and Si-doping. The optimal LiMn1.94Mg0.03Si0.03O4 can deliver the initial discharge capacity of 128.3 mAh g-1 with good capacity retention of 92.8% after 100 cycles at 0.5 C in the voltage range of 3.20-4.35 V. Compared with the undoped LiMn2O4, the co-doped compound also presents superior rate performance, especially the capacity recovery performance.

  2. Structural, spectral, dielectric and magnetic properties of Tb-Dy doped Li-Ni nano-ferrites synthesized via micro-emulsion route

    Science.gov (United States)

    Junaid, Muhammad; Khan, Muhammad Azhar; Iqbal, F.; Murtaza, Ghulam; Akhtar, Majid Niaz; Ahmad, Mukhtar; Shakir, Imran; Warsi, Muhammad Farooq

    2016-12-01

    Terbium (Tb) and dysprosium (Dy) doped lithium-nickel nano-sized ferrites (Li0.2Ni0.8Tb0.5xDy0.5xFe2-xO4 where x=0.00-0.08) were prepared by micro-emulsion technique. The X-ray diffraction (XRD) patterns confirmed the single phase cubic spinel structure. The lattice constant was increased due to larger ionic radii of Tb3+ and Dy3+ cations. The crystallite size was found in the range 30-42 nm. The FTIR (Fourier transform infrared spectroscopy) spectra revealed two significant absorption bands (~400-600 cm-1) which indicate the formation of cubic spinel structure. The peaking behavior of dielectric parameters was observed beyond 1.5 GHz. The dielectric constant and dielectric loss were found to decrease by the increase of Tb-Dy contents and frequency. The doping of Tb and Dy in Li-Ni ferrites led to increase the coercive field (120-156 Oe). The smaller magnetic and dielectric parameters suggested the possible utility of these nano-materials in switching and microwave devices applications.

  3. Interpolation by two-dimensional cubic convolution

    Science.gov (United States)

    Shi, Jiazheng; Reichenbach, Stephen E.

    2003-08-01

    This paper presents results of image interpolation with an improved method for two-dimensional cubic convolution. Convolution with a piecewise cubic is one of the most popular methods for image reconstruction, but the traditional approach uses a separable two-dimensional convolution kernel that is based on a one-dimensional derivation. The traditional, separable method is sub-optimal for the usual case of non-separable images. The improved method in this paper implements the most general non-separable, two-dimensional, piecewise-cubic interpolator with constraints for symmetry, continuity, and smoothness. The improved method of two-dimensional cubic convolution has three parameters that can be tuned to yield maximal fidelity for specific scene ensembles characterized by autocorrelation or power-spectrum. This paper illustrates examples for several scene models (a circular disk of parametric size, a square pulse with parametric rotation, and a Markov random field with parametric spatial detail) and actual images -- presenting the optimal parameters and the resulting fidelity for each model. In these examples, improved two-dimensional cubic convolution is superior to several other popular small-kernel interpolation methods.

  4. Structural, morphological and electrical properties of Sn-substituted Ni-Zn ferrites synthesized by double sintering technique

    Science.gov (United States)

    Ali, M. A.; Uddin, M. M.; Khan, M. N. I.; Chowdhury, F.-U.-Z.; Haque, S. M.

    2017-02-01

    The Sn-substituted Ni-Zn ferrites, (0.0≤x≤0.30), have been synthesized by the standard double sintering technique from the oxide nanopowders of Ni, Zn, Fe and Sn. The structural and electrical properties have been investigated by the X-ray diffraction (XRD), scanning electron microscopy (SEM), DC resistivity and dielectric measurements. From XRD data, the single cubic spinel phase has been confirmed for x≤0.1, whereas for x>0.1 an extra intermediate phase has been detected along with the cubic spinel phase of Ni-Zn ferrite. The grain size is increased due to Sn substitution in Ni-Zn ferrites. DC resistivity as a function of temperature has been measured by two probe method. The semiconducting nature has been found operative in the samples. The DC resistivity was found to decrease whilst the dielectric constant increased with increasing Sn content in Ni-Zn ferrites. The unusual behavior of the dielectric loss factor of the ferrites was explained by the Rezlescu model. The electrical relaxation of the ferrites has been studied in terms of electric modulus formalism and the time for dielectric relaxation was calculated. The contribution of grain resistance has been studied from the Cole-Cole plot. The suitability to use the as prepared samples in the miniaturized memory devices based capacitive components or energy storage principles are confirmed from the values of dielectric constant.

  5. Enhancement of electrochemical performance by simultaneous substitution of Ni and Mn with Fe in Ni-Mn spinel cathodes for Li-ion batteries

    Science.gov (United States)

    Kiziltas-Yavuz, Nilüfer; Yavuz, Murat; Indris, Sylvio; Bramnik, Natalia N.; Knapp, Michael; Dolotko, Oleksandr; Das, Bijoy; Ehrenberg, Helmut; Bhaskar, Aiswarya

    2016-09-01

    LiNi0.5-xFe2xMn1.5-xO4 (x = 0, 0.1, 0.15, 0.2) spinel cathode materials are synthesized using citric acid-assisted sol-gel method with final calcination temperature of 1000 °C. The structure and morphology of the materials are characterized by using synchrotron and neutron powder diffraction as well as scanning electron microscopy. Different from the parent LiNi0.5Mn1.5O4 (LNMO) material, the Fe-doped spinels do not contain a rock-salt type impurity phase. However, they contain additional layered (C2/m) and spinel Fe3O4 (Fd 3 bar m) phases in small amounts. The substitution of Fe into the spinel structure has been confirmed by Mössbauer spectroscopy. The Fe-doped spinels exhibit improved cycling stability (with a C/2 charge-discharge rate) and rate capability compared to the parent LNMO at room temperature in a voltage range 3.5-5.0 V. Among all these samples, the composition LiNi0.4Fe0.2Mn1.4O4 shows the best room temperature cycling stability (capacity retention of 92% after 300 cycles) as well as the highest initial discharge capacity (134 mAh g-1). The delivered capacities at high C-rates (especially at 10C and 20C) with respect to the capacity delivered at C/2 are higher for all Fe-doped samples compared to the parent LNMO. Furthermore, Fe-doping improves the thermal stability of the Ni-Mn spinels in the delithiated state.

  6. Fabrication of spinel one-dimensional architectures by single-spinneret electrospinning for energy storage applications.

    Science.gov (United States)

    Peng, Shengjie; Li, Linlin; Hu, Yuxiang; Srinivasan, Madhavi; Cheng, Fangyi; Chen, Jun; Ramakrishna, Seeram

    2015-02-24

    A facile and general method is developed to fabricate one-dimensional (1D) spinel composite oxides with complex architectures by using a facile single-spinneret electrospinning technique. It is found that precursor polymers and heating rates could control the structures of the products, such as 1D solid, nanotube and tube-in-tubes structures. Especially, the tube-in-tube structures have been successfully fabricated for various mixed metal oxide, including CoMn2O4, NiCo2O4, CoFe2O4, NiMn2O4 and ZnMn2O4. Benefiting from the unique structure features, the tube-in-tube hollow nanostructures possess superior electrochemical performances in asymmetric supercapacitors and Li-O2 batteries.

  7. The effect of temperature on the structure and magnetic properties of Co{sub 0.5}Ni{sub 0.5}Fe{sub 2}O{sub 4} spinel nanoferrite

    Energy Technology Data Exchange (ETDEWEB)

    Abdallah, Hafiz M.I., E-mail: hafizspin@gmail.com; Moyo, Thomas; Ngema, Nokwanda

    2015-11-15

    Nanocrystalline Co{sub 0.5}Ni{sub 05}Fe{sub 2}O{sub 4} ferrite with average crystallite size of 7.6 nm and lattice constant of 0.8372 nm was synthesized via a glycol-thermal process. The structure parameters and morphology of the as-synthesized sample and annealed samples were characterized by XRD, EDX, FTIR, HRSEM and HRTEM. The hyperfine interactions, iron distribution on the tetrahedral and octahedral sites for the as-synthesized sample and samples annealed at 500 °C were deduced by Mössbauer spectroscopy measurements at 300 K. The magnetization measurements for the as-synthesized and annealed samples (300–900 °C) were obtained by a vibrating sample magnetometer on a cryogen free measurement system at different isothermal temperatures (4–300 K) in external applied magnetic fields of ±5 T. The temperature dependence of the magnetic properties such as coercive field, saturation magnetization, remanent magnetization and squareness of hysteresis loops were investigated. The sample transformed from single-domain to multi-domain configuration at particle size of about 31 nm. At 300 K, the sample annealed at 700 °C exhibits a maximum coercivity. The as-prepared sample shows a substantial increase in coercivity from 0.182 kOe at 300 K to 6.018 kOe at 4 K. - Highlights: • Co{sub 0.5}Ni{sub 0.5}Fe{sub 2}O{sub 4} nanoparticle ferrite was produced via a glycol-thermal. • XRD,EDX, SEM, TEM, FTIR, CFM-VSM techniques were applied to the study. • The results indicate a soft and hard magnetic behavior of the sample. • Coercivity and magnetization follow the Kneller's and Bloch's laws. • Sample transformed from single- to multi-domain magnetic structure.

  8. Cation disordering in magnesium aluminate spinel crystals induced by electron or ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Soeda, Takeshi E-mail: soeda@regroup5.nucl.kyushu-u.ac.jp; Matsumura, Syo; Kinoshita, Chiken; Zaluzec, Nestor J

    2000-12-01

    Structural changes in magnesium aluminate spinel (MgO {center_dot} nAl{sub 2}O{sub 3}) single crystals, which were irradiated with 900 keV electrons or 1 MeV Ne{sup +} ions at 873 K, were examined by electron channeling enhanced X-ray microanalysis. Unirradiated MgO {center_dot} Al{sub 2}O{sub 3} has a tendency to form the normal spinel configuration, where Mg{sup 2+} ions and Al{sup 3+} ions occupy mainly the tetrahedral and the octahedral sites, respectively. Electron irradiation induces simple cation disordering between the tetrahedral sites and the octahedral sites in MgO {center_dot} Al{sub 2}O{sub 3}. In addition to cation disordering, slight evacuation of cations from the tetrahedral sites to the octahedral sites occurs in a peak-damaged area in MgO {center_dot} Al{sub 2}O{sub 3} irradiated with Ne{sup +} ions. In contrast, cation disordering is suppressed in MgO {center_dot} 2.4Al{sub 2}O{sub 3} irradiated with electrons. The structural vacancies, present in the non-stoichiometric compound, appear to be effective in promoting irradiation damage recovery through interstitial-vacancy recombination.

  9. Cubical Cohomology Ring of 3D Photographs

    CERN Document Server

    Gonzalez-Diaz, Rocio; Medrano, Belen; 10.1002/ima.20271

    2011-01-01

    Cohomology and cohomology ring of three-dimensional (3D) objects are topological invariants that characterize holes and their relations. Cohomology ring has been traditionally computed on simplicial complexes. Nevertheless, cubical complexes deal directly with the voxels in 3D images, no additional triangulation is necessary, facilitating efficient algorithms for the computation of topological invariants in the image context. In this paper, we present formulas to directly compute the cohomology ring of 3D cubical complexes without making use of any additional triangulation. Starting from a cubical complex $Q$ that represents a 3D binary-valued digital picture whose foreground has one connected component, we compute first the cohomological information on the boundary of the object, $\\partial Q$ by an incremental technique; then, using a face reduction algorithm, we compute it on the whole object; finally, applying the mentioned formulas, the cohomology ring is computed from such information.

  10. Characterization of Li4Ti5O12 and LiMn2O4 spinel materials treated with aqueous acidic solutions

    NARCIS (Netherlands)

    Simon, D.R.

    2007-01-01

    In this thesis an investigation of two spinel materials, Li4Ti5O12 and LiMn2O4 used for Li-ion battery applications is performed interms of formation and reactivity towards acidic solutions. Subsequent characterizations such as structural, magnetic, chemical, and electrochemical characterizations ar

  11. Magnetic ordering in the spinel compound Li[Mn2−xLix]O4(x = 0,0.04)

    NARCIS (Netherlands)

    Gaddy, J.; Lamsal, J.; Petrovic, M.; Montfrooij, W.; Schmets, A.; Vojta, T.

    2009-01-01

    The two B-site ions Mn3+ and Mn4+ in the stoichiometric spinel structure LiMn2O4 form a complex, columnar ordered pattern below the charge-ordering transition at room temperature. On further cooling to below 66 K, the system develops long-range antiferromagnetic order. In contrast, whereas lithium-s

  12. Improvement of Capacity and Cycling Performance of Spinel LiMn2O4 Cathode Materials with TiO2-B Nanobelts

    DEFF Research Database (Denmark)

    Zhang, J.Y.; Shen, J.X.; Wang, T.L.;

    2013-01-01

    The spinel LiMn2O4 was modified with TiO2-B nanobelts to improve its specific capacity and cycling performance. TiO2-B/LiMn2O4 composites were fabricated by a facile liquid phase mixing method. The morphology and structure of the samples were characterized by means of X-ray diffraction, scanning ...

  13. Observation of Body-Centered Cubic Gold Nanocluster.

    Science.gov (United States)

    Liu, Chao; Li, Tao; Li, Gao; Nobusada, Katsuyuki; Zeng, Chenjie; Pang, Guangsheng; Rosi, Nathaniel L; Jin, Rongchao

    2015-08-17

    The structure of nanoparticles plays a critical role in dictating their material properties. Gold is well known to adopt face-centered cubic (fcc) structure. Herein we report the first observation of a body-centered cubic (bcc) gold nanocluster composed of 38 gold atoms protected by 20 adamantanethiolate ligands and two sulfido atoms ([Au38S2(SR)20], where R=C10H15) as revealed by single-crystal X-ray crystallography. This bcc structure is in striking contrast with the fcc structure of bulk gold and conventional Au nanoparticles, as well as the bi-icosahedral structure of [Au38(SCH2CH2Ph)24]. The bcc nanocluster has a distinct HOMO-LUMO gap of ca. 1.5 eV, much larger than the gap (0.9 eV) of the bi-icosahedral [Au38(SCH2CH2Ph)24]. The unique structure of the bcc gold nanocluster may be promising in catalytic applications.

  14. Preparation of composite with silica-coated nanoparticles of iron oxide spinels for applications based on magnetically induced hyperthermia

    Science.gov (United States)

    Andrade, Angela L.; Fabris, José D.; Pereira, Márcio C.; Domingues, Rosana Z.; Ardisson, José D.

    2013-04-01

    It is reported a novel method to prepare magnetic core (iron oxide spinels)-shell (silica) composites containing well-dispersed magnetic nanoparticles in aqueous solution. The synthetic process consists of two steps. In a first step, iron oxide nanoparticles obtained through co-precipitation are dispersed in an aqueous solution containing tetramethylammonium hydroxide; in a second step, particles of this sample are coated with silica, through hydrolyzation of tetraethyl orthosilicate. The intrinsic atomic structure and essential properties of the core-shell system were assessed with powder X-ray diffraction, Fourier transform infrared spectrometry, Mössbauer spectroscopy and transmission electron microscopy. The heat released by this ferrofluid under an AC-generated magnetic field was evaluated by following the temperature evolution under increasing magnetic field strengths. Results strongly indicate that this ferrofluid based on silica-coated iron oxide spinels is technologically a very promising material to be used in medical practices, in oncology.

  15. Preparation of composite with silica-coated nanoparticles of iron oxide spinels for applications based on magnetically induced hyperthermia

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Angela L. [Federal University of Ouro Preto (UFOP), Department of Chemistry (Brazil); Fabris, Jose D., E-mail: jdfabris@ufmg.br [Federal University of Jequitinhonha and Mucuri Valleys (UFVJM) (Brazil); Pereira, Marcio C. [Federal University of Jequitinhonha and Mucuri Valleys (UFVJM), Institute of Science, Engineering and Technology (Brazil); Domingues, Rosana Z. [Federal University of Minas Gerais (UFMG), Department of Chemistry (Brazil); Ardisson, Jose D. [Development Center of Nuclear Technology (CNEN/CDTN), Laboratory of Applied Physics (Brazil)

    2013-04-15

    It is reported a novel method to prepare magnetic core (iron oxide spinels)-shell (silica) composites containing well-dispersed magnetic nanoparticles in aqueous solution. The synthetic process consists of two steps. In a first step, iron oxide nanoparticles obtained through co-precipitation are dispersed in an aqueous solution containing tetramethylammonium hydroxide; in a second step, particles of this sample are coated with silica, through hydrolyzation of tetraethyl orthosilicate. The intrinsic atomic structure and essential properties of the core-shell system were assessed with powder X-ray diffraction, Fourier transform infrared spectrometry, Moessbauer spectroscopy and transmission electron microscopy. The heat released by this ferrofluid under an AC-generated magnetic field was evaluated by following the temperature evolution under increasing magnetic field strengths. Results strongly indicate that this ferrofluid based on silica-coated iron oxide spinels is technologically a very promising material to be used in medical practices, in oncology.

  16. Experimental mineral/liquid partition coefficients of the rare earth elements /REE/, Sc and Sr for perovskite, spinel and melilite

    Science.gov (United States)

    Nagasawa, H.; Schreiber, H. D.; Morris, R. V.

    1980-01-01

    Experimental determinations of the mineral/liquid partition coefficients of REE (La, Sm, Eu, Gd, Tb, Yb and Lu), Sc and Sr are reported for the minerals perovskite, spinel and melilite in synthetic systems. Perovskite concentrates light REE with respect to the residual liquid but shows no preference for heavy REE. Spinel greatly discriminates against the incorporation of REE, especially light REE, into its crystal structure. The partition of REE into melilite from a silicate liquid is quite dependent upon both the bulk melt and melilite solid-solution (gehlenite and akermanite components) compositions. As such, melilite can be enriched in REE or will reject REE with corresponding strong negative or strong positive Eu anomalies, respectively.

  17. Nickel-aluminium complex: a simple and effective precursor for nickel aluminate (NiAl2O4 spinel

    Directory of Open Access Journals (Sweden)

    Apirat Laobuthee

    2008-01-01

    Full Text Available A reaction of aluminium hydroxide, nickel nitrate and triethanolamine in ethylene glycol provided, in one step, a simple and effective nickel-aluminium complex precursor for NiAl2O4 spinel. On the basis of 1H-, 13C-NMR spectroscopy, and mass spectrometry, the possible structure of the complex was proposed as a trimetallic double alkoxide consisting of two four-coordinate TEA-Al (alumatrane moieties linked via a bridging TEA group enfolding the Ni2+ cation. Transformation of the nickel-aluminium complex to pure spinel occurred when the complex precursor was pyrolysed at 1000C for 5 h. The BET surface area of the pyrolysed product was found to be 31 m2/g. In addition, the morphology of the powder product was examined by SEM.

  18. Purely cubic action for string field theory

    Science.gov (United States)

    Horowitz, G. T.; Lykken, J.; Rohm, R.; Strominger, A.

    1986-01-01

    It is shown that Witten's (1986) open-bosonic-string field-theory action and a closed-string analog can be written as a purely cubic interaction term. The conventional form of the action arises by expansion around particular solutions of the classical equations of motion. The explicit background dependence of the conventional action via the Becchi-Rouet-Stora-Tyutin operator is eliminated in the cubic formulation. A closed-form expression is found for the full nonlinear gauge-transformation law.

  19. Purely cubic action for string field theory

    Science.gov (United States)

    Horowitz, G. T.; Lykken, J.; Rohm, R.; Strominger, A.

    1986-01-01

    It is shown that Witten's (1986) open-bosonic-string field-theory action and a closed-string analog can be written as a purely cubic interaction term. The conventional form of the action arises by expansion around particular solutions of the classical equations of motion. The explicit background dependence of the conventional action via the Becchi-Rouet-Stora-Tyutin operator is eliminated in the cubic formulation. A closed-form expression is found for the full nonlinear gauge-transformation law.

  20. Polyol synthesis and characterizations of cubic ZrO{sub 2}:Eu{sup 3+} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Meetei, S. Dhiren [Department of Physics, Manipur University, Canchipur-795 003, Imphal (India); Singh, Sh. Dorendrajit, E-mail: dorendrajit@yahoo.co.in [Department of Physics, Manipur University, Canchipur-795 003, Imphal (India); Sudarsan, V. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

    2012-02-15

    Highlights: Black-Right-Pointing-Pointer By polyol route nanocrystalline cubic ZrO{sub 2}:Eu{sup 3+} can be synthesized. Black-Right-Pointing-Pointer Cubic phase is the most desirable phase of zirconia. Black-Right-Pointing-Pointer Distinguishing cubic from tetragonal phase is difficult. Black-Right-Pointing-Pointer Characterizations of the samples are done by XRD, TEM, FTIR and PL. Black-Right-Pointing-Pointer Eu{sup 3+} emission peaks vary as charge transfer state in ZrO{sub 2}:Eu{sup 3+}. - Abstract: Nanocrystalline ZrO{sub 2} and ZrO{sub 2}:Eu{sup 3+} were synthesized by polyol route. The x-ray diffraction (XRD) pattern of ZrO{sub 2} shows presence of both monoclinic and tetragonal phase of zirconia, while that of ZrO{sub 2}:Eu{sup 3+} show cubic structure. Cubic phase is the most desired phase of zirconia. However, it is difficult to distinguish between the tetragonal and cubic phases solely from XRD study. Therefore, the characterizations of cubic phase in the doped samples are substantiated by transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) and photoluminescence (PL) studies. Interplaner spacing, d{sub hkl} are calculated from the selected area electron diffraction (SAED) rings and they are found to be consistent with that of cubic zirconia. FT-IR spectra of doped and undoped samples are found to be different. This is attributed to the presence of both monoclinic and tetragonal phase in the undoped sample and only cubic phase in the doped samples. PL excitation and emission spectra of the samples are studied. The asymmetry ratio is found to be less than that of the reported tetragonal phase indicating that the present analyzing samples have higher symmetry than tetragonal phase. Variations of Eu{sup 3+} emission peaks are observed as that of charge transfer state (CTS).