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Sample records for 3d transition metals

  1. Interface magnetism of 3d transition metals

    DEFF Research Database (Denmark)

    Niklasson, A. M. N.; Johansson, B.; Skriver, Hans Lomholt

    1999-01-01

    The layered resolved magnetic spin moments of the magnetic 3d bilayer interfaces Fe/V bcc, Fe/Co bcc, Fe/Cu bcc, Co/V bcc, Co/Ni fee, Co/Cu fee, Ni/V fee, Ni/Cr fcc, Ni/Cu fee and the magnetic surfaces Fe bcc, Co bcc, Co fee, and Ni fee are calculated for the (001), (011), and (111) orientations...

  2. Magnetism in 3d transition metal doped SnO

    KAUST Repository

    Albar, Arwa

    2016-09-12

    Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO. We examine the stability of different doping sites using formation energy calculations. The magnetic behavior of the dopant atoms is found to be complex because of interplay between strong structural relaxation, spin-lattice coupling, and crystal field splitting. The interaction between dopant atoms is analyzed as a function of their separation, showing that clustering typically counteracts spin polarization. An exception is found for V doping, which thus turns out to be a promising candidate for realizing a magnetic p-type oxide.

  3. Voltage controlled magnetism in 3d transitional metals

    Science.gov (United States)

    Wang, Weigang

    2015-03-01

    Despite having attracted much attention in multiferroic materials and diluted magnetic semiconductors, the impact of an electric field on the magnetic properties remains largely unknown in 3d transitional ferromagnets (FMs) until recent years. A great deal of effort has been focused on the voltage-controlled magnetic anisotropy (VCMA) effect where the modulation of anisotropy field is understood by the change of electron density among different d orbitals of FMs in the presence of an electric field. Here we demonstrate another approach to alter the magnetism by electrically controlling the oxidation state of the 3d FM at the FM/oxide interface. The thin FM film sandwiched between a heavy metal layer and a gate oxide can be reversibly changed from an optimally-oxidized state with a strong perpendicular magnetic anisotropy to a metallic state with an in-plane magnetic anisotropy, or to a fully-oxidized state with nearly zero magnetization, depending on the polarity and time duration of the applied electric fields. This is a voltage controlled magnetism (VCM) effect, where both the saturation magnetization and anisotropy field of the 3d FM layer can be simultaneously controlled by voltage in a non-volatile fashion. We will also discuss the impact of this VCM effect on magnetic tunnel junctions and spin Hall switching experiments. This work, in collaboration with C. Bi, Y.H. Liu, T. Newhouse-Illige, M. Xu, M. Rosales, J.W. Freeland, O. Mryasov, S. Zhang, and S.G.E. te Velthuis, was supported in part by NSF (ECCS-1310338) and by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

  4. High pressure behavior of 3d transition metal carbonates

    Science.gov (United States)

    Farfan, G. A.; Wang, S.; Boulard, E.; Mao, W. L.

    2012-12-01

    Understanding the behavior of carbon-rich phases in Earth's lower mantle is critical for modeling the global carbon cycle since the lower mantle may be the major repository for carbon in our planet. We were interested in the behavior of carbonates containing 3d transition metals, which can exhibit unusual properties at extreme conditions. Thus, we studied siderite (FeCO3) and rhodochrosite (MnCO3) at high pressure using a diamond anvil cell coupled with Raman spectroscopy, X-ray diffraction (XRD) and X-ray emission spectroscopy. In siderite we observed a high to low spin transition and associated volume collapse at approximately 46 GPa which is consistent with previous reports. Our Raman data show that the C-O bonds soften when the Fe2+ volume collapses (Farfan et al, 2012). In contrast, our XES results indicate that the Mn2+ in rhodochrosite does not undergo a spin transition like siderite up to 50 GPa. We observed a new Raman peak emerging above 48 GPa, which is a similar pressure at which a new structure was found in a previous XRD study.

  5. Structure and magnetic exchange in heterometallic 3d-3d transition metal triethanolamine clusters.

    Science.gov (United States)

    Langley, Stuart K; Chilton, Nicholas F; Moubaraki, Boujemaa; Murray, Keith S

    2012-01-21

    Synthetic methods are described that have resulted in the formation of seven heterometallic complexes, all of which contain partially deprotonated forms of the ligand triethanolamine (teaH(3)). These compounds are [Mn(III)(4)Co(III)(2)Co(II)(2)O(2)(teaH(2))(2)(teaH)(0.82)(dea)(3.18)(O(2)CMe)(2)(OMe)(2)](BF(4))(2)(O(2)CMe)(2)·3.18MeOH·H(2)O (1), [Mn(II)(2)Mn(III)(2)Co(III)(2)(teaH)(4)(OMe)(2)(acac)(4)](NO(3))(2)·2MeOH (2), [Mn(III)(2)Ni(II)(4)(teaH)(4)(O(2)CMe)(6)]·2MeCN (3), [Mn(III)(2)Co(II)(2)(teaH)(2)(sal)(2)(acac)(2)(MeOH)(2)]·2MeOH (4), [Mn(II)(2)Fe(III)(2)(teaH)(2)(paa)(4)](NO(3))(2)·2MeOH·CH(2)Cl(2) (5), [Mn(II)Mn(III)(2)Co(III)(2)O(teaH)(2)(dea)(Iso)(OMe)(F)(2)(Phen)(2)](BF(4))(NO(3))·3MeOH (6) and [Mn(II)(2)Mn(III)Co(III)(2)(OH)(teaH)(3)(teaH(2))(acac)(3)](NO(3))(2)·3CH(2)Cl(2) (7). All of the compounds contain manganese, combined with 3d transition metal ions such as Fe, Co and Ni. The crystal structures are described and examples of 'rods', tetranuclear 'butterfly' and 'triangular' Mn(3) cluster motifs, flanked in some cases by diamagnetic cobalt(III) centres, are presented. Detailed DC and AC magnetic susceptibility and magnetization studies, combined with spin Hamiltonian analysis, have yielded J values and identified the spin ground states. In most cases, the energies of the low-lying excited states have also been obtained. The features of note include the 'inverse butterfly' spin arrangement in 2, 4 and 5. A S = 5/2 ground state occurs, for the first time, in the Mn(III)(2)Mn(II) triangular moiety within 6, the many other reported [Mn(3)O](6+) examples having S = ½ or 3/2 ground states. Compound 7 provides the first example of a Mn(II)(2)Mn(III) triangle, here within a pentanuclear Mn(3)Co(2) cluster.

  6. Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.

    Science.gov (United States)

    Calaminici, Patrizia; Janetzko, Florian; Köster, Andreas M; Mejia-Olvera, Roberto; Zuniga-Gutierrez, Bernardo

    2007-01-28

    Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.

  7. Magnetic coupling in 3d transition-metal monolayers and bilayers on bcc (100) iron

    DEFF Research Database (Denmark)

    Mirbt, S.; Eriksson, O.; Johansson, B.;

    1995-01-01

    We have calculated the magnetization profile in the (100) surface of bcc Fe covered by a monolayer or a bilayer of 3d transition metals. The calculated trends are explained in terms of the hybridization between the 3d states of the overlayer and the Fe substrate.......We have calculated the magnetization profile in the (100) surface of bcc Fe covered by a monolayer or a bilayer of 3d transition metals. The calculated trends are explained in terms of the hybridization between the 3d states of the overlayer and the Fe substrate....

  8. Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene

    Science.gov (United States)

    Yang, L. F.; Song, Y.; Mi, W. B.; Wang, X. C.

    2016-07-01

    We investigate the geometric structure and electronic and magnetic properties of 3d-transition-metal atom doped antimonene using spin-polarized first-principles calculations. Strong orbital hybridization exhibits between 3d-transition-metal and Sb atoms, where covalent bonds form in antimonene. A spin-polarized semiconducting state appears in Cr-doped antimonene, while half-metallic states appear by doping Ti, V, and Mn. These findings indicate that once combined with doping states, the bands of antimonene systems offer a variety of features. Specific dopants lead to half-metallic characters with high spin polarization that has potential application in spintronics.

  9. First-principles calculations on implanted TiO2 by 3d transition metal ions

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    3d transition metal (V, Cr and Fe) ions are implanted into TiO2 by the method of metal ion implantation. The electronic band structures of TiO2 films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO2 films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.

  10. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    DEFF Research Database (Denmark)

    Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.;

    2004-01-01

    The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals......, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated...

  11. Extended Moment Formation in Monolayer WS2Doped with 3d Transition-Metals

    KAUST Repository

    Singh, Nirpendra

    2016-08-30

    First-principles calculations with onsite Coulomb interaction and spin-orbit coupling are used to investigate the electronic structure of monolayer WS2 doped substitutionally with 3d transition-metals. While neither W vacancies nor strain induce spin polarization, we demonstrate an unprecedented tendency to extended moment formation under doping. The extended magnetic moments are characterized by dopant-specific spin density patterns with rich structural features involving the nearest neighbor W and S atoms.

  12. Magnetic engineering in 3d transition metals on phosphorene by strain

    Science.gov (United States)

    Cai, Xiaolin; Niu, Chunyao; Wang, Jianjun; Yu, Weiyang; Ren, XiaoYan; Zhu, Zhili

    2017-04-01

    Using first-principles density functional theory (DFT) calculations, we systematically investigate the strain effects on the adsorption energies, magnetic ordering and electronic properties of 3d transition metal (TM) atoms (from Sc to Co) adsorbed on phosphorene (P). We find that the adsorption energy of TM can be enhanced by compressive strain whereas weakened by tensile strain. Our results show that strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. Importantly, the transitions from antiferromagnetic (AFM) state to ferromagnetic (FM) state or to another different AFM ordering can be induced by strain effect. In addition, we observe the semiconductor to metal or half-metal transitions in some TM@P systems by applying strain. Our findings shed a new light on precisely engineering the magnetic properties and electronic properties of the TM@P systems, which will have great potential applications in spin electronics and other related fields.

  13. Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption

    Science.gov (United States)

    Li, J. Y.; Lv, H. Y.; Lu, W. J.; Shao, D. F.; Xiao, R. C.; Sun, Y. P.

    2016-12-01

    The electronic and magnetic properties of borophene functionalized by 3d transition metal (TM) atom adsorption are investigated by using first-principles calculations. The results show that the 3d TM atoms can be adsorbed on borophene with high binding energies ranging between 5.9 and 8.3 eV. Interestingly, the originally nonmagnetic borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed, and the magnetic moments are dominated by the TM atoms. The origin of the ferromagnetism is discussed based on the Stoner criterion. Our results indicate that the magnetic properties of borophene can be effectively tuned through the adsorption of 3d TM atoms, which could have promising applications in spintronics and nanoelectronics.

  14. X-ray Emission Spectroscopy in Magnetic 3d-Transition Metals

    Energy Technology Data Exchange (ETDEWEB)

    Iota, V; Park, J; Baer, B; Yoo, C; Shen, G

    2003-11-18

    The application of high pressure affects the band structure and magnetic interactions in solids by modifying nearest-neighbor distances and interatomic potentials. While all materials experience electronic changes with increasing pressure, spin polarized, strongly electron correlated materials are expected to undergo the most dramatic transformations. In such materials, (d and f-electron metals and compounds), applied pressure reduces the strength of on-site correlations, leading to increased electron delocalization and, eventually, to loss of its magnetism. In this ongoing project, we study the electronic and magnetic properties of Group VIII, 3d (Fe, Co and Ni) magnetic transition metals and their compounds at high pressures. The high-pressure properties of magnetic 3d-transition metals and compounds have been studied extensively over the years, because of iron being a major constituent of the Earth's core and its relevance to the planetary modeling to understand the chemical composition, internal structure, and geomagnetism. However, the fundamental scientific interest in the high-pressure properties of magnetic 3d-electron systems extends well beyond the geophysical applications to include the electron correlation-driven physics. The role of magnetic interactions in the stabilization of the ''non-standard'' ambient pressure structures of Fe, Co and Ni is still incompletely understood. Theoretical studies have predicted (and high pressure experiments are beginning to show) strong correlations between the electronic structure and phase stability in these materials. The phase diagrams of magnetic 3d systems reflect a delicate balance between spin interactions and structural configuration. At ambient conditions, the crystal structures of {alpha}-Fe(bcc) and {var_epsilon}-Co(hcp) phases depart from the standard sequence (hcp {yields} bcc{yields} hcp {yields} fcc), as observed in all other non-magnetic transition metals with increasing the d

  15. Lanthanide Single-Molecule Magnets Framed by Alkali Metals & Magnetic and Spectroscopic Studies of 3d Transition Metal Complexes

    DEFF Research Database (Denmark)

    Konstantatos, Andreas

    )imino)- methyl)benzene-1,2-diol]. Using this ligand, we were able to synthesize four different families of lanthanide complexes framed by alkali metals. Throughout the chapter we demonstrate how we can exploit the presence of the coordinated alkali metal ions in order to induce changes to the structure....... In Chapter 3 we present the results of our work with third row (3d) transition metal ions and their complexes. Specifically, in section 2.1 we report a series of complexes synthesized using a tripodal hexadentate Schiff-base ligand. The ligand demonstrates the ability to form mononuclear or trinuclear...... complexes of M3+ or M2+ metal ions (M: 3d transition metal) with the preference to either approximate octahedral or trigonal prismatic coordination geometry. A detailed magnetic characterization for most of the complexes is presented where a trinuclear Co2+ cluster stands out for its pronounced SMM...

  16. Electronic spectroscopy and electronic structure of the smallest metal clusters: the diatomic 3D transition metal aluminides

    Science.gov (United States)

    Behm, Jane M.; Morse, Michael D.

    1994-06-01

    A systematic study of the electronic spectroscopy, electronic structure, and chemical bonding has been initiated for the 3d series of diatomic transition metal aluminides. This report provides a review of the progress to date, with specific emphasis on AlCa, AlV, AlCr, AlMn, AlCo, AlNi, AlCu, and AlZn.

  17. Quantum anomalous Hall effect and tunable topological states in 3d transition metals doped silicene.

    Science.gov (United States)

    Zhang, Xiao-Long; Liu, Lan-Feng; Liu, Wu-Ming

    2013-10-09

    Silicene is an intriguing 2D topological material which is closely analogous to graphene but with stronger spin orbit coupling effect and natural compatibility with current silicon-based electronics industry. Here we demonstrate that silicene decorated with certain 3d transition metals (Vanadium) can sustain a stable quantum anomalous Hall effect using both analytical model and first-principles Wannier interpolation. We also predict the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition metal doped silicene where the energy band inversion occurs. Our findings provide new scheme for the realization of quantum anomalous Hall effect and platform for electrically controllable topological states which are highly desirable for future nanoelectronics and spintronics application.

  18. Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

    Indian Academy of Sciences (India)

    Michael R Mananghaya

    2015-04-01

    A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

  19. First-principles study on structural stability of 3d transition metal alloying magnesium hydride

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energy and electronic structure of magnesium hydride (MgH2) alloyed by 3d transition metal elements. Through calculations of the negative heat formation of magnesium hydride alloyed by X (X denotes 3d transition metal) element, it is found that when a little X (not including Sc) dissolves into magnesium hydride, the structural stability of alloying systems decreases, which indicates that the dehydrogenation properties of MgH2 can be improved. After comparing the densities of states(DOS) and the charge distribution of MgH2 with or without X alloying, it is found that the improvement for the dehydrogenation properties of MgH2 alloyed by X attributes to the fact that the weakened bonding between magnesium and hydrogen is caused by the stronger interactions between X (not including Cu) and hydrogen. The calculation results of the improvement for the dehydrogenation properties of MgH2-X (X=Ti, V, Mn, Fe, Co,Ni, Cu) systems are in agreement with the experimental results. Hence, the dehydrogenation properties of MgH2 are expected to be improved by addition of Cr, Zn alloying elements.

  20. Screening-Dependent Study of Superconductivity in 3d-Transition Metals Binary Alloys Superconductors

    Institute of Scientific and Technical Information of China (English)

    Aditya M. Vora

    2009-01-01

    In the present article, we report the screening-dependent study of the superconducting state parameters (SSPs), viz. electron-phonon coupling strength A, Coulomb pseudopotential μ*, transition temperature Tc, isotope effect exponent a, and effective interaction strength NoV of 3d-band transition metals binary alloys superconductors have been made extensively in the present work using a model potential formalism and employing the pseudo-alloy-atom (PAA) model for the first time. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaxu-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are used in the present investigation to study the screening influence on the aforesaid properties. The present results of the SSPs obtained from H-screening are found in qualitative agreement with the available experimental data wherever exist.

  1. Resonant x-ray scattering in 3d-transition-metal oxides: Anisotropy and charge orderings

    Science.gov (United States)

    Subías, G.; García, J.; Blasco, J.; Herrero-Martín, J.; Sánchez, M. C.

    2009-11-01

    The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these electronic degrees. RXS combines high-Q resolution x-ray diffraction with the properties of the resonance providing information similar to that obtained by atomic spectroscopy (element selectivity and a large enhancement of scattering amplitude for this particular element and sensitivity to the symmetry of the electronic levels through the multipole electric transitions). Since electronic states are coupled to the local symmetry, RXS reveals the occurrence of symmetry breaking effects such as lattice distortions, onset of electronic orbital ordering or ordering of electronic charge distributions. We shall discuss the strength of RXS at the K absorption edge of 3d transition-metal oxides by describing various applications in the observation of local anisotropy and charge disproportionation. Examples of these resonant effects are (I) charge ordering transitions in manganites, Fe3O4 and ferrites and (II) forbidden reflections and anisotropy in Mn3+ perovskites, spinel ferrites and cobalt oxides. In all the studied cases, the electronic (charge and/or anisotropy) orderings are determined by the structural distortions.

  2. Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

    Science.gov (United States)

    Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

    2015-10-01

    Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

  3. Tunable electronic behavior in 3d transition metal doped 2H-WSe2

    Science.gov (United States)

    Liu, Shuai; Huang, Songlei; Li, Hongping; Zhang, Quan; Li, Changsheng; Liu, Xiaojuan; Meng, Jian; Tian, Yi

    2017-03-01

    Structural and electronic properties of 3d transition metal Sc, Ti, Cr and Mn incorporated 2H-WSe2 have been systematically investigated by first-principles calculations based on density functional theory. The calculated formation energies reveal that all the doped systems are thermodynamically more favorable under Se-rich condition than W-rich condition. The geometry structures almost hold that of the pristine 2H-WSe2 albeit with slight lattice distortion. More importantly, the electronic properties have been significantly tuned by the dopants, i.e., metal and semimetal behavior has been found in Sc, Ti and Mn-doped 2H-WSe2, respectively, semiconducting nature with narrowed band gap is expected in Cr-doped case, just as that of the pristine 2H-WSe2. In particular, magnetic character is realized by incorporation of Mn impurity with a total magnetic moment of 0.96 μB. Our results suggest chemical doping is an effective way to precisely tailor the electronic structure of layered transition metal dichalcogenide 2H-WSe2 for target technological applications.

  4. Ab initio STUDIES ON MAGNETISM OF 3d TRANSITION METAL DIMERS

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5μB. Retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1μB per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2μB.

  5. Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    1980-01-01

    We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...

  6. 3D Imaging of Transition Metals in the Zebrafish Embryo by X-ray Fluorescence Microtomography

    Science.gov (United States)

    Bourassa, Daisy; Gleber, Sophie-Charlotte; Vogt, Stefan; Yi, Hong; Will, Fabian; Richter, Heiko; Shin, Chong Hyun; Fahrni, Christoph J.

    2014-01-01

    Synchrotron X-ray fluorescence (SXRF) microtomography has emerged as a powerful technique for the 3D visualization of the elemental distribution in biological samples. The mechanical stability, both of the instrument and the specimen, is paramount when acquiring tomographic projection series. By combining the progressive lowering of temperature method (PLT) with femtosecond laser sectioning, we were able to embed, excise, and preserve a zebrafish embryo at 24 hours post fertilization in an X-ray compatible, transparent resin for tomographic elemental imaging. Based on a data set comprised of 60 projections, acquired with a step size of 2 μm during 100 hours of beam time, we reconstructed the 3D distribution of zinc, iron, and copper using the iterative maximum likelihood expectation maximization (MLEM) reconstruction algorithm. The volumetric elemental maps, which entail over 124 million individual voxels for each transition metal, revealed distinct elemental distributions that could be correlated with characteristic anatomical features at this stage of embryonic development. PMID:24992831

  7. Interaction-induced quantum anomalous Hall phase in bilayers of 3d transition-metal oxide

    Science.gov (United States)

    Wang, Yilin; Fang, Zhong; Dai, Xi

    2014-03-01

    In the present paper, we have studied the electronic structure of 3d transition-metal oxide LaCoO3 thin film grown on the [111] surface of SrTiO3. By using first-principles calculation under local density approximation implemented with Gutzwiller variational method (LDA+G), we have studied the bilayer systems of LaCoO3 thin films grown along the [111] direction on SrTiO3. The LDA results show that two nearly flat bands locate at the top and bottom of eg bands of Co atoms, and the Fermi level crosses the lower one, which is almost half-filled. After including both the spin-orbit coupling and the rotational invariant Coulomb interaction in the LDA+G method, we found that the Coulomb interaction will enhance the effective spin-orbit coupling, and a ferromagnetic insulator phase with a gap as large as 0.15 eV will be stabilized. Further calculations indicate that such a ferromagnetic insulator phase will have non zero Chern number one leading to quantum anomalous Hall effect. Increasing Hund's rule coupling in this system will generate a low spin to high spin transition and destroy the quantum anomalous Hall phase.

  8. Heterobimetallic coordination polymers involving 3d metal complexes and heavier transition metals cyanometallates

    Energy Technology Data Exchange (ETDEWEB)

    Peresypkina, Eugenia V. [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Samsonenko, Denis G. [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Vostrikova, Kira E., E-mail: vosk@niic.nsc.ru [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); LMI, Université Claude Bernard Lyon 1, 69622 Villeurbanne Cedex (France)

    2015-04-15

    The results of the first steps in the design of coordination polymers based on penta- and heptacyanometallates of heavier d transitions metals are presented. The 2D structure of the coordination polymers: [(Mn(acacen)){sub 2}Ru(NO)(CN){sub 5}]{sub n} and two complexes composed of different cyanorhenates, [Ni(cyclam)]{sub 2}[ReO(OH)(CN){sub 4}](ClO{sub 4}){sub 2}(H{sub 2}O){sub 1.25} and [Cu(cyclam)]{sub 2}[Re(CN){sub 7}](H{sub 2}O){sub 12}, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} (M=Ni, Cu) polymers does not allow to define strictly their dimensionality and to model anisotropic magnetic behavior of the compounds. However, with high probability a honey-comb like layer structure could be expected for [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} complexes, studied in this work, because such an arrangement is the most common among the bimetallic assemblies of hexa- and octacyanometallates with a ratio [M(cyclam)]/[M(CN){sub n}]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu{sub 4}N){sub 2}[Ru(NO)(CN){sub 5}], soluble in organic media. - Graphical abstract: The very first results in the design of 2D coordination polymers based on penta- and heptacyanometallates of 4d and5d transitions metals are presented. - Highlights: • Design of coordination polymers based on penta- and heptacyanometallates. • New Ru and Re cyanide based heterobimetallic coordination complexes. • Hydrolysis and ox/red processes involving [Re(CN){sub 7}]{sup 3+} during crystallization. • High magnetic anisotropy of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2}(H{sub 2}O){sub n}, M=Cu, Ni, complexes.

  9. Electronic and Magnetic Properties of 3d Transition-Metal-Doped Ⅲ-Ⅴ Magnetic Semi conductor

    Institute of Scientific and Technical Information of China (English)

    ZENG Yong-Zhi; HUANG Mei-Chun

    2004-01-01

    @@ A systematic study based on an ab initio calculation within a local spin density approximation is applied to material design of GaAs- and GaP-base doped by 3d transition metals. It is found that the ferromagnetic (FM) state is ready to achieve by V-, Cr- and Mn-doped GaP and GaAs.

  10. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations.

    Science.gov (United States)

    Goel, Satyender; Masunov, Artëm E

    2008-12-07

    We investigate gas-phase neutral and cationic hydrides formed by 3d transition metals from Sc to Cu with density functional theory (DFT) methods. The performance of two exchange-correlation functionals, Boese-Martin for kinetics (BMK) and Tao-Perdew-Staroverov-Scuseria (TPSS), in predicting bond lengths and energetics, electronic structures, dipole moments, and ionization potentials is evaluated in comparison with available experimental data. To ensure a unique self-consistent field (SCF) solution, we use stability analysis, Fermi smearing, and continuity analysis of the potential energy curves. Broken-symmetry approach was adapted in order to get the qualitatively correct description of the bond dissociation. We found that on average BMK predicted values of dissociation energies and ionization potentials are closer to experiment than those obtained with high level wave function theory methods. This agreement deteriorates quickly when the fraction of the Hartree-Fock exchange in DFT functional is decreased. Natural bond orbital (NBO) population analysis was used to describe the details of chemical bonding in the systems studied. The multireference character in the wave function description of the hydrides is reproduced in broken-symmetry DFT description, as evidenced by NBO analysis. We also propose a new scheme to correct for spin contamination arising in broken-symmetry DFT approach. Unlike conventional schemes, our spin correction is introduced for each spin-polarized electron pair individually and therefore is expected to yield more accurate energy values. We derive an expression to extract the energy of the pure singlet state from the energy of the broken-symmetry DFT description of the low spin state and the energies of the high spin states (pentuplet and two spin-contaminated triplets in the case of two spin-polarized electron pairs). The high spin states are build with canonical natural orbitals and do not require SCF convergence.

  11. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    Science.gov (United States)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  12. Metal-insulator transition in 3d transition-metal oxides with ABO 3 and A 2BO 4 type structures

    Science.gov (United States)

    Eisaki, H.; Ido, T.; Magoshi, K.; Mochizuki, M.; Yamatsu, H.; Ito, T.; Uchida, S.

    1991-12-01

    3d transition-metal oxides with perovskite and K 2NiF 4 crystal structures, (La,Sr)VO 3, (La,Sr)FeO 3, (La,Sr)CoO 3, LaNiO 3 and (La,Sr) 2NiO 4 systems are investigated focusing on the effect of carrier doping performed by the A-site ion substitution. Both (La,Sr)VO 3 and (La,Sr)CoO 3 systems show an insulator to metal transition by Sr substitution, however, the magnetic behavior differs drastically. The mid-infrared structure induced by Sr substitution is observed in the optical spectra of (La,Sr) 2NiO 4 system. Relation between the behavior of metal-insulator transition and the variation of the electronic and/or spin structure in these systems is discussed in comparison with the high-T c copper oxides.

  13. Local electronic structure and magnetic properties of 3d transition metal doped GaAs

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The local electronic structure and magnetic properties of GaAs doped with 3 transition metal(Sc,Ti,V,Cr,Mn,Fe,Co,Ni) were studied by using discrete varia tional method(DVM) based on density functional theory.The calculated result in dicated that the magnetic moment of transition metal increases first and then de creases,and reaches the maximum value when Mn is doped into GaAs.In the cas of Mn concentration of 1.4%,the magnetic moment of Mn is in good agreement wit the experimental result.The coupling between impure atoms in the system with tw impure atoms was found to have obvious variation.For different transition meta the coupling between the impure atom and the nearest neighbor As also has dif ferent variation.

  14. Quantum transport in 3D Weyl semimetals: Is there a metal-insulator transition?

    Science.gov (United States)

    Ziegler, Klaus

    2016-12-01

    We calculate the transport properties of three-dimensional Weyl fermions in a disordered environment. The resulting conductivity depends only on the Fermi energy and the scattering rate. First we study the conductivity at the spectral node for a fixed scattering rate and obtain a continuous transition from an insulator at weak disorder to a metal at stronger disorder. Within the self-consistent Born approximation the scattering rate depends on the Fermi energy. Then it is crucial that the limits of the conductivity for a vanishing Fermi energy and a vanishing scattering rate do not commute. As a result, there is also metallic behavior in the phase with vanishing scattering rate and only a quantum critical point remains as an insulating phase. The latter turns out to be a critical fixed point in terms of a renormalization-group flow.

  15. Tunable electronic and magnetic properties in stanene by 3d transition metal atoms absorption

    Science.gov (United States)

    Xing, Dan-Xu; Ren, Ceng-Ceng; Zhang, Shu-Feng; Feng, Yong; Chen, Xin-Lian; Zhang, Chang-Wen; Wang, Pei-Ji

    2017-03-01

    The electronic and magnetic properties of transition metal (TM) atoms (V, Cr, Mn, Fe, Co, Ni) adsorption on stanene are investigated by first-principles calculations. The results indicate that the TM atoms prefer to be relaxed on a H site on stanene except V atom which lies on the valley site. Fe-absorbed stanene is a spin gapless semiconductor with up-spin electron and down-spin hole carriers allowing the coexistence of charge current and the pure spin current. Co-absorbed stanene lies in the half metal phase. The V-, Cr-, Mn-, and Cu-absorbed stanene turn the stanene into metal, while Ni- and Zn-absorbed stanene open a narrow band gap. For V-, Cr-, Mn-, Fe-, and Co-absorbed stanene, the magnetic moment of the TM will survive while the Ni-, Cu-, and Zn-absorbed stanene will be non-magnetic material. These findings may have great potential in the design of new electrically controllable spintronic devices.

  16. Chirality effect on nearly half-metallic properties in systematic endo-doping of 3d transition metals of narrow carbon nanotubes

    Science.gov (United States)

    Malehmir, M.; Khoshnevisan, B.

    2016-10-01

    Spin polarized density functional calculations were employed to study chirality effect on electronic and magnetic properties of 3d transition metals (TMs) endo-doped co-diameter (∼7 Å) narrow (5,5) and (9,0) single walled carbon nanotubes (CNTs). Various magnetizations up to ∼6μB was obtained for different 3dTM-CNT systems (recall that the magnetization of fcc structure cobalt is ∼1.6μB). In addition nearly half-metallic magnetic behavior has been observed for the most of considered systems. These results would be useful for spintronic and nano-magnetic technology.

  17. Electronic structures and magnetic properties of 3d and 4d transition-metal impurities in ferromagnetic Fe

    CERN Document Server

    Park, J H; Min, B I; Cho, H S

    2000-01-01

    Employing the self-consistent local approach, the tight-binding linear-muffin-tin orbital recursion method, we have investigated the electronic structures and the magnetic properties of 3d and 4d transition-metal (TM) impurities in ferromagnetic bcc Fe. In both 3d and 4d TM impurities, virtual bound states appear and are characterized by a high density of states in the energy spectrum. The characters of the states are studied by calculating the bond order between interaction orbitals. For early TM impurities, the states at the impurity sites have more antibonding characters, while the states at neighboring Fe sites have more bonding characters. For late TM impurities, the situation is reversed. late TM impurities of both the 3d and the 4d TM series have the same magnetic ordering as the host Fe atoms whereas early TM impurities have magnetic moments antiparallel to that of the host. As for the Mn impurity, an inward relaxation of neighboring Fe atoms stabilizes the antiferromagnetic ordering with respect to t...

  18. Ferromagnetic interactions between transition-metal impurities in topological and 3D Dirac semimetals

    Science.gov (United States)

    Dietl, Tomasz

    The magnitude of ferromagnetic coupling driven by inter-band (Bloembergen-Rowland - BR) and intra-band (Ruderman-Kittel-Kasuya-Yoshida - RKKY) spin polarization is evaluated within kp theory for topological semimetals Hg1-xMnxTe and Hg1-xMnxSe as well as for 3D Dirac semimetal (Cd1-xMnx)3As2. In these systems Mn2+ ions do not introduce any carriers. Since, however, both conduction and valence bands are built from anion p-type wave functions, hybridization of Mn d levels with neighboring anion p states leads to spin-dependent p - d coupling of both electrons and holes to localized Mn spins, resulting in sizable inter-band spin polarization and, thus in large BR interactions. We demonstrate that this ferromagnetic coupling, together with antiferromagnetic superexchange, elucidate a specific dependence of spin-glass freezing temperature on x, determined experimentally for these systems. Furthermore, by employing a multi-orbital tight-binding method, we find that superexchange becomes ferromagnetic when Mn is replaced by Cr or V. Since Cr should act as an isoelectronic impurity in HgTe, this opens a road for realization of ferromagnetic topological insulators based on (Hg,Cr)Te.

  19. Abrupt symmetry decrease in the ThT{sub 2}Al{sub 20} alloys (T = 3d transition metal)

    Energy Technology Data Exchange (ETDEWEB)

    Uziel, A.; Bram, A.I. [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Venkert, A. [Nuclear Research Center-Negev, POB 9001, Beer-Sheva (Israel); Kiv, A.E.; Fuks, D. [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Meshi, L., E-mail: louisa@bgu.ac.il [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel)

    2015-11-05

    Th-T-Al system, where T-3d transition metals, was studied at ThT{sub 2}Al{sub 20} stoichiometry to establish the influence of T on the structural stability of ternary aluminide formed. Different alloys were prepared, varying T in the row from Ti to Fe. Using electron microscopy and X-ray diffraction methods it was found that ThT{sub 2}Al{sub 20} phase adopts CeCr{sub 2}Al{sub 20} structure type when T = Ti, V, and Cr. Starting from Mn, the symmetry of the stable Al-rich phase, which forms in the alloys with the same composition, decreases from cubic to orthorhombic. The results of Density Functional Theory (DFT) calculations coincide with experiments. Concepts of the Theory of Coordination Compounds and Jahn–Teller effect were used to explain the observed abrupt change of the symmetry. These considerations were supported by DFT calculations. - Highlights: • Type of transition metal influences symmetry change in the ThT{sub 2}Al{sub 20} alloys. • It was found that cubic ThT{sub 2}Al{sub 20} phase is stable for T = Ti, V and Cr. • When T = Mn, Fe–Al + orthorhombic ThT{sub 2}Al{sub 10} are formed, lowering the symmetry. • Experimental results and DFT calculations were in full agreement. • TCC and of Jahn–Teller effect were used for explanation of the results.

  20. Defect energetics and magnetic properties of 3 d-transition-metal-doped topological crystalline insulator SnTe

    Science.gov (United States)

    Wang, Na; Wang, JianFeng; Si, Chen; Gu, Bing-Lin; Duan, WenHui

    2016-08-01

    The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3 d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3 d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect (QAHE) in SnTe.

  1. Optical stability of 3d transition metal ions doped-cadmium borate glasses towards γ-rays interaction

    Science.gov (United States)

    Marzouk, M.; ElBatal, H.; Eisa, W.

    2016-07-01

    This work reports the preparation of glasses of binary cadmium borate with the basic composition (mol% 45 CdO 55 B2O3) and samples of the same composition containing 0.2 wt% dopants of 3d transition metal (TM) oxides (TiO2 → CuO). The glasses have been investigated by combined optical and Fourier Transform infrared spectroscopic measurements before and after being subjected to gamma irradiation with a dose of 8 Mrad (8 × 104 Gy). Optical absorption of the undoped glass before irradiation reveals strong charge transfer UV absorption which is related to the presence of unavoidable contaminated trace iron impurities (mainly Fe3+) within the raw materials used for the preparation of the base cadmium borate glass. The optical spectra of the 3d TM ions exhibit characteristic bands which are related the stable oxidation state of the 3d TM ions within the host glass. Gamma irradiation produces some limited variations in the optical spectra due to the stability of the host glass containing high percent 45 mol% of heavy metal oxide (CdO) which causes some shielding effects towards irradiation. From the absorption edge data, the values of the optical band gap Eopt and Urbach energy (∆E) have been calculated. The values of the optical energy gap are found to be dependent on the glass composition. Infrared absorption spectral measurements reveal characteristic absorption bands due to both triangular and tetrahedral borate groups with the BO3 units vibrations more intense than BO4 units due to the known limit value for the change of BO3 to BO4 groups. The introduction of 3d TM ions with the doping level (0.2 wt%) causes no changes in the number or position of the IR bands because of the presence of TM ions in modifying sites in the glass network. It is observed that gamma irradiation causes some limited changes in the FT-IR spectral bands due to the stability of the host heavy cadmium borate glass.

  2. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.

    Science.gov (United States)

    Tekarli, Sammer M; Drummond, Michael L; Williams, T Gavin; Cundari, Thomas R; Wilson, Angela K

    2009-07-30

    The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH, CuF, CuCl, ZnH, ZnO, ZnCl, and Zn(CH(3))(2). Of the functionals examined, the functionals that resulted in the smallest mean absolute deviation (MAD, in parentheses, kcal mol(-1)) from experiment were B97-1 (6.9), PBE1KCIS (8.1), TPSS1KCIS (9.6), B97-2 (9.7), and B98 (10.7). All five of these functionals include some degree of Hartree-Fock (HF) exchange. The impact of increasing the basis set from cc-pVTZ to cc-pVQZ was found to be slight for the generalized gradient approximation (GGA) and meta-GGA (MGGA) functionals studied, indicating basis set saturation at the triple-zeta level. By contrast, for most of the generalized gradient exchange (GGE), hybrid GGA (HGGA), and hybrid meta-GGA (HMGGA) functionals considered, improvements in the average MAD of 2-3 kcal mol(-1) were seen upon progressing to a quadruple-zeta level basis set. Overall, it was found that the functionals that include Hartree-Fock exchange performed best overall, but those with greater than 40% HF exchange exhibit significantly poor performance for the prediction of enthalpies of formation for 3d TM complexes. Carbonyl-containing complexes, a mainstay in organometallic TM chemistry, are demonstrated to be exceedingly difficult to describe accurately with all but 2 of the 44 functionals considered. The most accurate functional, for both CO-containing and CO-free compounds, is B97-1/cc-pVQZ, which is shown to be capable of yielding results within 1 kcal mol(-1) of high-level ab initio composite methodologies.

  3. Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes.

    Science.gov (United States)

    Kurokawa, Yusaku I; Nakao, Yoshihide; Sakaki, Shigeyoshi

    2012-03-08

    Inverted sandwich type complexes (ISTCs) of 4d metals, (μ-η(6):η(6)-C(6)H(6))[M(DDP)](2) (DDPH = 2-{(2,6-diisopropylphenyl)amino}-4-{(2,6-diisopropylphenyl)imino}pent-2-ene; M = Y, Zr, Nb, Mo, and Tc), were investigated with density functional theory (DFT) and MRMP2 methods, where a model ligand AIP (AIPH = (Z)-1-amino-3-imino-prop-1-ene) was mainly employed. When going to Nb (group V) from Y (group III) in the periodic table, the spin multiplicity of the ground state increases in the order singlet, triplet, and quintet for M = Y, Zr, and Nb, respectively, like 3d ISTCs reported recently. This is interpreted with orbital diagram and number of d electrons. However, the spin multiplicity decreases to either singlet or triplet in ISTC of Mo (group VI) and to triplet in ISTC of Tc (group VII), where MRMP2 method is employed because the DFT method is not useful here. These spin multiplicities are much lower than the septet of ISTC of Cr and the nonet of that of Mn. When going from 3d to 4d, the position providing the maximum spin multiplicity shifts to group V from group VII. These differences arise from the size of the 4d orbital. Because of the larger size of the 4d orbital, the energy splitting between two d(δ) orbitals of M(AIP) and that between the d(δ) and d(π) orbitals are larger in the 4d complex than in the 3d complex. Thus, when occupation on the d(δ) orbital starts, the low spin state becomes ground state, which occurs at group VI. Hence, the ISTC of Nb (group V) exhibits the maximum spin multiplicity.

  4. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    Directory of Open Access Journals (Sweden)

    X. D. Li

    2015-05-01

    Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  5. First-Principles Study of Magnetic Properties of 3dTransition Metals Doped in ZnO Nanowires

    Directory of Open Access Journals (Sweden)

    Duan Yifeng

    2009-01-01

    Full Text Available Abstract The defect formation energies of transition metals (Cr, Fe, and Ni doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higherT cuseful for the nano-materials design of spintronics.

  6. Ferromagnetic exchange anisotropy from antiferromagnetic superexchange in the mixed 3d-5d transition-metal compound Sr3CuIrO6.

    Science.gov (United States)

    Yin, Wei-Guo; Liu, X; Tsvelik, A M; Dean, M P M; Upton, M H; Kim, Jungho; Casa, D; Said, A; Gog, T; Qi, T F; Cao, G; Hill, J P

    2013-08-02

    We report a combined experimental and theoretical study of the unusual ferromagnetism in the one-dimensional copper-iridium oxide Sr(3)CuIrO(6). Utilizing Ir L(3) edge resonant inelastic x-ray scattering, we reveal a large gap magnetic excitation spectrum. We find that it is caused by an unusual exchange anisotropy generating mechanism, namely, strong ferromagnetic anisotropy arising from antiferromagnetic superexchange, driven by the alternating strong and weak spin-orbit coupling on the 5d Ir and 3d Cu magnetic ions, respectively. From symmetry consideration, this novel mechanism is generally present in systems with edge-sharing Cu(2+)O(4) plaquettes and Ir(4+)O(6) octahedra. Our results point to unusual magnetic behavior to be expected in mixed 3d-5d transition-metal compounds via exchange pathways that are absent in pure 3d or 5d compounds.

  7. Origin of enhanced visible-light photocatalytic activity of transition-metal (Fe, Cr and Co)-doped CeO2: effect of 3 d orbital splitting

    Science.gov (United States)

    Yang, Ke; Li, Dong-Feng; Huang, Wei-Qing; Xu, Liang; Huang, Gui-Fang; Wen, Shuangchun

    2017-01-01

    Enhanced visible-light photocatalytic activity of transition-metal-doped ceria (CeO2) nanomaterials has experimentally been demonstrated, whereas there are very few reports mentioning the mechanism of this behavior. Here, we use first-principles calculations to explore the origin of enhanced photocatalytic performance of CeO2 doped with transition metal impurities (Fe, Cr and Co). When a transition metal atom substitutes a Ce atom into CeO2, t 2g and e g levels of 3 d orbits appear in the middle of band gap owing to the effect of cubic ligand field, and the former is higher than latter. Interestingly, t 2g subset of FeCe (CoCe and CrCe)-Vo-CeO2 splits into two parts: one merges into the conduction band, the other as well as e g will remain in the gap, because O vacancy defect adjacent to transition metal atom will break the symmetry of cubic ligand field. These e g and t 2g levels in the band gap are beneficial for absorbing visible-light and enhancing quantum efficiency because of forbidden transition, which is one key factor for enhanced visible-light photocatalytic activity. The band gap narrowing also leads to a redshift of optical absorbance and high photoactivity. These findings can rationalize the available experimental results and provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance.

  8. Kagome-type isostructural 3D-transition metal fluorosulfates with spin 3/2 and 1: synthesis, structure and characterization.

    Science.gov (United States)

    Marri, Subba R; Kumar, Jitendra; Panyarat, Kitt; Horike, Satoshi; Behera, J N

    2016-11-28

    Two isostructural transition metal fluorosulfates based on Co and Ni metal ions with the molecular composition of [H3O][M(SO4)F] (where M = Co((II)) for 1 and Ni((II)) for 2) were synthesized under solvothermal conditions and structurally characterized by single crystal X-ray analysis. The materials were further characterized by complementary techniques like TGA, FTIR and PXRD. The 3D-crystal lattice consists of a kagome-type entity where sulfate groups replaced one of the metal nodes when compared with true kagome structures. Magnetic studies of the complexes were also performed which showed that the interactions at the metal center are antiferromagnetic in nature. The proton conductivity increases with the increase in humidity and was found to be 7.9 × 10(-6) S cm(-1) for 2 at RH = 98%.

  9. Drawing the geometry of 3d transition metal-boron pairs in silicon from electron emission channeling experiments

    CERN Document Server

    Silva, Daniel; Wahl, Ulrich; Martins Correia, Joao; Augustyns, Valerie; De Lemos Lima, Tiago Abel; Granadeiro Costa, Angelo Rafael; David Bosne, Eric; Castro Ribeiro Da Silva, Manuel; Esteves De Araujo, Araujo Joao Pedro; Da Costa Pereira, Lino Miguel

    2016-01-01

    Although the formation of transition metal-boron pairs is currently well established in silicon processing, the geometry of these complexes is still not completely understood. We investigated the lattice location of the transition metals manganese, iron, cobalt and nickel in n- and p+-type silicon by means of electron emission channeling. For manganese, iron and cobalt, we observed an increase of sites near the ideal tetrahedral interstitial position by changing the doping from n- to p+-type Si. Such increase was not observed for Ni. We ascribe this increase to the formation of pairs with boron, driven by Coulomb interactions, since the majority of iron, manganese and cobalt is positively charged in p+-type silicon while Ni is neutral. We propose that breathing mode relaxation around the boron ion within the pair causes the observed displacement from the ideal tetrahedral interstitial site. We discuss the application of the emission channeling technique in this system and, in particular, how it provides insi...

  10. Laser printing of 3D metallic interconnects

    Science.gov (United States)

    Beniam, Iyoel; Mathews, Scott A.; Charipar, Nicholas A.; Auyeung, Raymond C. Y.; Piqué, Alberto

    2016-04-01

    The use of laser-induced forward transfer (LIFT) techniques for the printing of functional materials has been demonstrated for numerous applications. The printing gives rise to patterns, which can be used to fabricate planar interconnects. More recently, various groups have demonstrated electrical interconnects from laser-printed 3D structures. The laser printing of these interconnects takes place through aggregation of voxels of either molten metal or of pastes containing dispersed metallic particles. However, the generated 3D structures do not posses the same metallic conductivity as a bulk metal interconnect of the same cross-section and length as those formed by wire bonding or tab welding. An alternative is to laser transfer entire 3D structures using a technique known as lase-and-place. Lase-and-place is a LIFT process whereby whole components and parts can be transferred from a donor substrate onto a desired location with one single laser pulse. This paper will describe the use of LIFT to laser print freestanding, solid metal foils or beams precisely over the contact pads of discrete devices to interconnect them into fully functional circuits. Furthermore, this paper will also show how the same laser can be used to bend or fold the bulk metal foils prior to transfer, thus forming compliant 3D structures able to provide strain relief for the circuits under flexing or during motion from thermal mismatch. These interconnect "ridges" can span wide gaps (on the order of a millimeter) and accommodate height differences of tens of microns between adjacent devices. Examples of these laser printed 3D metallic bridges and their role in the development of next generation electronics by additive manufacturing will be presented.

  11. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.

    Science.gov (United States)

    Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  12. Study of the L{sub 2,3} edges of 3d transition metals by X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Akguel, G. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Aksoy, F. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Physics Department, University of Nigde, 51100 Nigde (Turkey); Bozduman, A.; Ozkendir, O.M. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Ufuktepe, Y. [Physics Department, University of Cukurova, 01330 Adana (Turkey)], E-mail: ufuk@cu.edu.tr; Luening, J. [Universite Pierre and Marie Curie, Laboratoire de Chimie Physique-Matiere et Rayonnement 75231 Paris (France)

    2008-11-28

    In the soft X-rays energy region, near edge X-ray absorption fine structure (NEXAFS) spectra are generally recorded by monitoring yield signals of secondary particles. These secondary particles, electrons or fluorescence photons, follow from the decay of the core hole excited in the primary absorption process. In general the yield signals are, to a good approximation, proportional to the absorption coefficient. However, in several applications it would be desirable to measure the absorption coefficient quantitatively. To derive the absorption coefficient quantitatively from a yield spectrum, one needs to know the escape depth of the emitted electrons ({lambda}{sub e}) of the applied yield technique in the material of interest. Since this quantity is difficult to calculate, it is unknown for most materials. In this paper we present the first results of our systematic investigation of the total electron-yield (TEY) escape depth of the 3d transition metals (Fe, Co and Cu). In addition our results gave important information on the variation of the TEY escape depth with the filling of the 3d band.

  13. Catalytic effect of nanoparticle 3d-transition metals on hydrogen storage properties in magnesium hydride MgH2 prepared by mechanical milling.

    Science.gov (United States)

    Hanada, Nobuko; Ichikawa, Takayuki; Fujii, Hironobu

    2005-04-21

    We examined the catalytic effect of nanoparticle 3d-transition metals on hydrogen desorption (HD) properties of MgH(2) prepared by mechanical ball milling method. All the MgH(2) composites prepared by adding a small amount of nanoparticle Fe(nano), Co(nano), Ni(nano), and Cu(nano) metals and by ball milling for 2 h showed much better HD properties than the pure ball-milled MgH(2) itself. In particular, the 2 mol % Ni(nano)-doped MgH(2) composite prepared by soft milling for a short milling time of 15 min under a slow milling revolution speed of 200 rpm shows the most superior hydrogen storage properties: A large amount of hydrogen ( approximately 6.5 wt %) is desorbed in the temperature range from 150 to 250 degrees C at a heating rate of 5 degrees C/min under He gas flow with no partial pressure of hydrogen. The EDX micrographs corresponding to Mg and Ni elemental profiles indicated that nanoparticle Ni metals as catalyst homogeneously dispersed on the surface of MgH(2). In addition, it was confirmed that the product revealed good reversible hydriding/dehydriding cycles even at 150 degrees C. The hydrogen desorption kinetics of catalyzed and noncatalyzed MgH(2) could be understood by a modified first-order reaction model, in which the surface condition was taken into account.

  14. Synthesis, characterization and antimicrobial activity of 3d transition metal complexes of a biambidentate ligand containing quinoxaline moiety

    Science.gov (United States)

    Anantha Lakshmi, P. V.; Reddy, P. Saritha; Raju, V. Jayatyaga

    2009-09-01

    A new series of oxovanadium(IV), chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), and copper(II) complexes of the 3-hydrazino quinoxaline-2-one (HQO) were prepared and characterized. The ligand exhibits biambidenticity. It behaves as a bidentate ON donor in oxovanadium(IV), iron(III) and copper(II) complexes and as a bis bidentate ONNN donor in chromium(III), manganese(II), cobalt(II) and nickel(II) complexes. The nature of bonding and the stereochemistry of the complexes have been deduced from elemental analyses, thermal, infrared, 1H NMR, electronic spectra, magnetic susceptibility and conductivity measurements. An octahedral geometry was suggested for all the complexes. All the complexes show subnormal magnetic moments. The ligand, HQO, and its complexes were tested against one strain Gram +ve bacteria ( Staphylococcus aureus), Gram -ve bacteria ( Escherichia coli). The prepared metal complexes exhibited higher antimicrobial activities than the parent ligand.

  15. Spectroscopy of jet-cooled AlMn and trends in the electronic structure of the 3d transition metal aluminides

    Science.gov (United States)

    Behm, Jane M.; Morse, Michael D.

    1994-10-01

    Jet-cooled diatomic AlMn has been spectroscopically investigated and is shown to possess a 5Πi ground state deriving from the Al (3s23p1,2P0)+Mn (3d54s2,6S) separated atom limit. This implies that the aluminum atom favors a 3pπ approach to the manganese atom, a result that is in agreement with previous studies on the related AlCa and AlZn molecules. The ground state bond length has been measured as 2.6384±0.0010 Å, a value which includes corrections due to spin-uncoupling effects in the X 5Πi state. It is suggested that the 5Πi state emerges as the ground state due to a particularly favorable configuration interaction with a low-lying 5Πi state that derives from the interaction of Al (3s23p1,2P0)+Mn [3d6(5D)4s1,6D]. Combination of the atoms in this excited state leads to a strong σ2 covalent bond via a 3pσAl-4sσMn interaction, which causes this excited electronic state to drop in energy so that it is expected to lie within a few thousand cm-1 of the ground electronic state. Following a discussion of the spectroscopic results on AlMn, an overall summary of the spectroscopic results on the 3d series of transition metal aluminides is presented, along with predictions of the ground electronic states of the as yet unobserved AlSc, AlTi, and AlFe molecules.

  16. Spectroscopic analysis of the open 3d subshell transition metal aluminides: AlV, AlCr, and AlCo

    Science.gov (United States)

    Behm, Jane M.; Brugh, Dale J.; Morse, Michael D.

    1994-10-01

    Three open 3d subshell transition metal aluminides, AlV, AlCr, and AlCo, have been investigated by resonant two-photon ionization spectroscopy to elucidate the chemical bonding in these diatomic molecules. The open nature of the 3d subshell results in a vast number of excited electronic states in these species, allowing bond strengths to be measured by the observation of abrupt predissociation thresholds in a congested optical spectrum, giving D00(AlV)=1.489±0.010 eV, D00(AlCr)=2.272±0.009 eV, and D00(AlCo)=1.844±0.002 eV. At lower excitation energies the presence of discrete transitions has permitted determinations of the ground state symmetries and bond lengths of AlV and AlCo through rotationally resolved studies, giving r0` (AlV, Ω`=0)=2.620±0.004 Å and r0` (AlCo, Ω`=3)=2.3833±0.0005 Å. Ionization energies were also measured for all three species, yielding IE(AlV)=6.01±0.10 eV, IE(AlCr)=5.96±0.04 eV, and IE(AlCo)=6.99±0.17 eV. A discussion of these results is presented in the context of previous work on AlCu, AlNi, AlCa, and AlZn.

  17. First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Chao [Los Alamos National Laboratory

    2008-01-01

    Using a statistical-mechanical Wagner-Schottky model parametrized by first-principles density-functional (DFT-GGA) calculations on 32-atom supercells, we predict the lattice site occupancy of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl intermetallic compound as a function of both alloy composition and temperature. The effects of local atomic relaxations, anisotropic lattice distortions, as well as magnetism on point defect energetics are fully taken into account. Our calculations show that, at all alloy compositions and temperatures, Zr and Hf consistently show a preference for the Ti sublattice, while Co, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt and Au consistently show a preference for the Al sublattice. In contrast, the site preference of V, Cr, Mn, Fe, Ni, Cu, Nb, Mo, Tc, Ta and W strongly depend on both alloy stoichiometry and temperature. Our calculated results compare favorably with the existing theoretical and experimental studies in the literature.

  18. 3D modeling of metallic grain growth

    Energy Technology Data Exchange (ETDEWEB)

    George, D.; Carlson, N.; Gammel, J.T.; Kuprat, A.

    1999-06-01

    This paper will describe simulating metallic grain growth using the Gradient Weighted Moving Finite Elements code, GRAIN3D. The authors also describe the set of mesh topology change operations developed to respond to changes in the physical topology such as the collapse of grains and to maintain uniform calculational mesh quality. Validation of the method is demonstrated by comparison to analytic calculations. The authors present results of multigrain simulations where grain boundaries evolve by mean curvature motion and include results which incorporate grain boundary orientation dependence.

  19. Spin fluctuations in 3d paramagnetic metals

    Science.gov (United States)

    Wysocki, Aleksander; Kutepov, Andrey; Antropov, Vladimir

    Spin fluctuations (SFs) in 3d paramagnetic metals were investigated using the linear response formalism within the time dependent density functional theory. An efficient scheme of frequency integration using the Matsubara technique has been implemented and tested. The SFs spectrum in 3d paramagnets is analyzed in real and reciprocal spaces as a function of frequency and temperature. For all materials the SFs are characterized by the coexistence of low and high energy branches which originate from different regions of the Brillouin zone. The low-energy ones can be measured by neutron scattering experiments while the high-energy SFs appear to be more localized. Further, we studied the nature of square of fluctuating magnetic moment in these materials. This work was supported, in part, by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy (DOE), and by the Office of Basic Energy Science, Division of Materials Science and Engineering. The research was performed at Ames Laboratory, which is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358.

  20. Experimental investigation of off-stoichiometry and 3d transition metal (Mn, Ni, Cu)-substitution in single-crystalline FePt thin films

    Science.gov (United States)

    Ono, Takuya; Nakata, Hitoshi; Moriya, Tomohiro; Kikuchi, Nobuaki; Okamoto, Satoshi; Kitakami, Osamu; Shimatsu, Takehito

    2016-05-01

    In L10 (fct)-FePt thin films, both tuning Fe and Pt concentrations and substitution with third-metal were studied for magnetic characteristic optimization. We investigated single-crystalline FePt-X (X = Mn, Ni, Cu) thin films grown epitaxially on MgO(001) substrates at a substrate temperature of 350 °C by changing Fe, Pt, and X contents, and explored the effects of off-stoichiometry and 3d-metal-substitution. The magnetic moment per atom (m) of FePt-X films as a function of the effective number of valence electrons (neff) in 3d metal sites follows the Slater-Pauling-type trend, by which m decreases by the neff deviation from neff = 8, independently of the X metal and the Pt concentration. The magnetic anisotropy (Ku) exhibits neff dependence similar to m. This trend was almost independent of the Pt concentration after compensation using the theoretical prediction on the relation between Ku and Fe/Pt concentrations. Such a trend has been proved for stoichiometric FePt-X films, but it was clarified as robust against off-stoichiometry. The compensated Ku ( Ku comp ) of FePt-Mn and FePt-Cu followed a similar trend to that predicted by the rigid-band model, although the Ku comp of the FePt-Mn thin films dropped more rapidly than the rigid band calculation. However, it followed the recent first-principles calculation.

  1. Experimental investigation of off-stoichiometry and 3d transition metal (Mn, Ni, Cu-substitution in single-crystalline FePt thin films

    Directory of Open Access Journals (Sweden)

    Takuya Ono

    2016-05-01

    Full Text Available In L10 (fct-FePt thin films, both tuning Fe and Pt concentrations and substitution with third-metal were studied for magnetic characteristic optimization. We investigated single-crystalline FePt-X (X = Mn, Ni, Cu thin films grown epitaxially on MgO(001 substrates at a substrate temperature of 350  °C by changing Fe, Pt, and X contents, and explored the effects of off-stoichiometry and 3d-metal-substitution. The magnetic moment per atom (m of FePt-X films as a function of the effective number of valence electrons (neff in 3d metal sites follows the Slater-Pauling-type trend, by which m decreases by the neff deviation from neff = 8, independently of the X metal and the Pt concentration. The magnetic anisotropy (Ku exhibits neff dependence similar to m. This trend was almost independent of the Pt concentration after compensation using the theoretical prediction on the relation between Ku and Fe/Pt concentrations. Such a trend has been proved for stoichiometric FePt-X films, but it was clarified as robust against off-stoichiometry. The compensated Ku ( K u comp of FePt-Mn and FePt-Cu followed a similar trend to that predicted by the rigid-band model, although the K u comp of the FePt-Mn thin films dropped more rapidly than the rigid band calculation. However, it followed the recent first-principles calculation.

  2. Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3 d ions in tetrahedral environment

    Science.gov (United States)

    Lobach, K. A.; Ovchinnikov, S. G.; Ovchinnikova, T. M.

    2015-01-01

    For Mott insulators with tetrahedral environment, the effective Hubbard parameter U eff is obtained as a function of pressure. This function is not universal. For crystals with d 5 configuration, the spin crossover suppresses electron correlations, while for d 4 configurations, the parameter U eff increases after a spin crossover. For d 2 and d 7 configurations, U eff increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.

  3. Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment

    Energy Technology Data Exchange (ETDEWEB)

    Lobach, K. A., E-mail: ks-ad@yandex.ru; Ovchinnikov, S. G., E-mail: sgo@iph.krasn.ru [Siberian Federal University (Russian Federation); Ovchinnikova, T. M. [Russian Academy of Sciences, Sukachev Institute of Forest, Siberian Branch (Russian Federation)

    2015-01-15

    For Mott insulators with tetrahedral environment, the effective Hubbard parameter U{sub eff} is obtained as a function of pressure. This function is not universal. For crystals with d{sup 5} configuration, the spin crossover suppresses electron correlations, while for d{sup 4} configurations, the parameter U{sub eff} increases after a spin crossover. For d{sup 2} and d{sup 7} configurations, U{sub eff} increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.

  4. Inkjet printing of 3D metallic silver complex microstructures

    NARCIS (Netherlands)

    Wits, Wessel W.; Sridhar, Ashok

    2010-01-01

    To broaden the scope of inkjet printing, this paper focuses on printing of an organic silver complex ink on glass substrates towards the fabrication of metallic 3D microstructures. The droplet formation sequence of the inkjet printer is optimised to print continuous layers of metal. A brief discussi

  5. Microwave synthesis, spectral, thermal, 3D molecular modeling analysis and antimicrobial activities of some transition metal complexes of Schiff bases derived from 5-bromosalicylaldehyde

    Directory of Open Access Journals (Sweden)

    Rajendra K. Jain

    2016-03-01

    Full Text Available The coordination complexes of Cr(III, Co(II, Ni(II and Cu(II derived from 5-bromosalicylidene-2-chloro-4-nitroaniline (HL1 and 5-bromosalicylidene-2-amino-5-chlorobenzophenone (HL2 have been synthesized by conventional as well as microwave methods. These compounds have been characterized by elemental analysis, FT-IR, FAB-mass, molar conductance, electronic spectra, 1H-NMR, ESR, magnetic susceptibility, electrical conductivity and thermal analyses. FAB-mass and thermal data show degradation pattern of the complexes. The thermal behavior of metal complexes shows that the hydrated complexes lose water molecules of hydration in the first step; followed by decomposition of ligand molecules in the subsequent steps. The computational studies of Cu(II complex of 5-bromosalicylidene-2-chloro-4-nitroaniline have also been done. Solid state electrical conductivity studies reflect the semiconducting nature of the complexes. The Schiff base and metal complexes show a good activity against the Gram-positive bacterium; Staphylococcus aureus and Gram-negative bacterium; Escherichia coli and fungi Aspergillus niger and Candida albicans.

  6. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  7. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps.

    Science.gov (United States)

    Mondal, Bhaskar; Neese, Frank; Ye, Shengfa

    2016-06-06

    Carbon dioxide functionalization attracts much interest due to the current environmental and energy challenges. Our earlier work (Mondal, B.; Neese, F.; Ye, S. Inorg. Chem. 2015, 54, 7192-7198) demonstrated that CO2 hydrogenation mediated by base metal catalysts [M(H)(η(2)-H2)(PP3(Ph))](n+) (M = Co(III) and Fe(II), n = 1, 2; PP3(Ph) = tris(2-(diphenylphosphino)phenyl)phosphine) features discrete rate-determining steps (RDSs). Specifically, the reaction with [Co(III)(H)(η(2)-H2)(PP3(Ph))](2+) passes through a hydride-transfer RDS, whereas the conversion with [Fe(II)(H)(η(2)-H2)(PP3(Ph))](+) traverses a H2-splitting RDS. More importantly, we found that the nature and barrier of the RDS likely correlate with the hydride affinity or hydricity of the dihydride intermediate [M(H)2(PP3(Ph))]((n-1)+) generated by H2-splitting. In the present contribution, following this notion we design a series of potential Fe(II) and Co(III) catalysts, for which the respective dihydride species possess differential hydricities, and computationally investigated their reactivity toward CO2 hydrogenation. Our results reveal that lowering the hydrictiy of [Co(III)(H)2(PP3(Ph))](+) by introducing anionic anchors in PP3(Ph) dramatically decreases the hydride-transfer RDS barrier, as shown for the enhanced reactivity of [Co(H)(η(2)-H2)(CP3(Ph))](+) and [Co(H)(η(2)-H2)(SiP3(Ph))](+) (CP3(Ph) = tris(2-(diphenylphosphino)phenyl)methyl, SiP3(Ph) = tris(2-(diphenylphosphino)phenyl)silyl), while the same ligand modification increases the H2-splitting RDS barriers for [Fe(H)(η(2)-H2)(CP3(Ph))] and [Fe(H)(η(2)-H2)(SiP3(Ph))] relative to that for [Fe(H)(η(2)-H2)(PP3(Ph))](+). Conversely, upon increasing the hydricity of [Fe(II)(H)2(PP3(Ph))] by adding an electron-withdrawing group to PP3(Ph), the transformation with [Fe(H)(η(2)-H2)(PP3(PhNO2))](+) (PP3(PhNO2) = tris(2-(diphenylphosphino)-4-nitrophenyl)phosphine) is predicted to encounter a lower barrier for H2-splitting and a higher barrier for

  8. Mechanochemical Synthesis of 3d Transition-Metal-1,2,4-Triazole Complexes as Precursors for Microwave-Assisted and Thermal Conversion to Coordination Polymers with a High Influence on the Dielectric Properties.

    Science.gov (United States)

    Brede, Franziska A; Heine, Johanna; Sextl, Gerhard; Müller-Buschbaum, Klaus

    2016-02-18

    The complexes [MCl2 (TzH)4] (M=Mn (1), Fe (2); TzH=1,2,4-1H-triazole) and [ZnCl2 (TzH)2] (3) have been obtained by mechanochemical reactions of the corresponding divalent metal chloride and 1,2,4-1H-triazole. They were successfully used as precursors for the formation of coordination polymers either by a microwave-assisted reaction or by thermal conversion. For manganese, the conversion directly yielded 1∞ [MnCl2 TzH] (4), whereas for the iron-containing precursor, 1∞ [FeCl2 TzH] (6), was formed via the intermediate coordination polymer 1∞ [FeCl(TzH)2]Cl (5). For cobalt, the isotypic polymer 1∞ [CoCl(TzH)2]Cl (7) was obtained, but exclusively by a microwave-induced reaction directly from CoCl2 . The crystal structures were resolved from single crystals and powders. The dielectric properties were determined and revealed large differences in permittivity between the precursor complexes and the rigid chain-like coordination polymers. Whereas the monomeric complexes exhibit very different dielectric behaviour, depending on the transition metal, from "low-k" to "high-k" with the permittivity ranging from 4.3 to >100 for frequencies of up to 1000 Hz, the coordination polymers and complexes with strong intermolecular interactions are all close to "low-k" materials with very low dielectric constants up to 50 °C. Therefore, the conversion procedures can be used to deliberately influence the dielectric properties from complex to polymer and for different 3d transition-metal ions.

  9. Sustainable metal alkynyl chemistry: 3d metals and polyaza macrocyclic ligands.

    Science.gov (United States)

    Ren, Tong

    2016-02-25

    We describe the chemistry of 3d metal alkynyls based on polyaza macrocyclic ligands, an emerging area of alkynyl chemistry that has previously been dominated by 4d and 5d metals with soft ligands. The abundance of 3d metals and low cost of tetraazacyclotetradecane ligands make these compounds more affordable, sustainable alternatives to metal alkynyls based on precious metals. Taking advantage of the rich variety of starting materials available in the literature, trans-[M(cyclam)(C2R)2]X (cyclam = 1,4,8,11-tetraazacyclotetradecane) compounds have been prepared from the reactions between [M(cyclam)X2]X (M = Cr, Fe and Co; X = Cl or OTf) and LiC2R. With [Co(cyclam)Cl2](+), both the {trans-[Co(cyclam)Cl]2(μ-(C≡C)n)}(2+) and trans-[Co(cyclam)(C2R)Cl](+) compounds have been prepared by a dehydrohalogenation reaction. The latter compounds undergo the second alkynylation reaction to afford dissymmetric trans-[Co(cyclam)(C2R)(C2R')](+) compounds. Similar alkynylation chemistry with complexes of the cyclam derivatives TMC (1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) and HMC (5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane) has been demonstrated in studies of [Ni(TMC)(C2R)](+) and trans-/cis-[Cr(HMC)(C2R)2](+). Me3TACN (1,4,7-N,N',N''-trimethyl-1,4,7-triazacyclononane) is also a supporting ligand that has been observed in transition metal alkynyls. The trans-[M(cyclam)(C2D)(C2A)](+) compounds (D = donor chromophore, A = acceptor chromophore) are excellent candidates for probing photoinduced electron transfer and related photophysical and photochemical processes. 3d Metal ions are often in high-spin ground states, which make these alkynyl compounds promising building blocks for magnetic materials.

  10. Melting of Transition Metals

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M; Japel, S; Boehler, R

    2005-04-11

    We review the transition melting studies carried out at Mainz, and describe a recently developed model used to explain that the relatively low melting slopes are due to the partially filled d-bands, and the persistence of the pressure induced s-d transition. The basic tenets of the model have now been reconfirmed by new measurements for Cu and Ni. The measurements show that Cu which has a filled 3d-band, has a melt slope that is about 2.5 greater than its neighbor Ni. In the case of Mo, the apparent discrepancy of DAC melting measurements with shock melting can be explained by accounting for the change in melt slope due to the bcc-cp transition observed in the shock studies. The Fe melt curve is revisited. The possible relevance of the Jahn-Teller effect and recently observed transition metal melts with Icosahedral Short-Range Order (ISRO) is discussed.

  11. Electronic structure of the 3d metals. An investigation by L-shell-photoionisation

    Energy Technology Data Exchange (ETDEWEB)

    Richter, T.S.

    2007-12-03

    The 3d transition metal elements from Sc to Cu have been investigated by both photo electron emission and photo absorption. Experimental spectra in the 2p energy range are discussed based on atomic multiplet models and Hartree- Fock calculations. The samples have been evaporated from an electron bombardment crucible and excited/ionized by monochromatized synchrotron radiation. Fundamental effects and the main interactions which govern the electronic structure of the 3d metal atoms are covered. Common spectral features and trends in the series are discussed as well as the importance of many body electron correlation effects. (orig.)

  12. Implementation of virtual models from sheet metal forming simulation into physical 3D colour models using 3D printing

    Science.gov (United States)

    Junk, S.

    2016-08-01

    Today the methods of numerical simulation of sheet metal forming offer a great diversity of possibilities for optimization in product development and in process design. However, the results from simulation are only available as virtual models. Because there are any forming tools available during the early stages of product development, physical models that could serve to represent the virtual results are therefore lacking. Physical 3D-models can be created using 3D-printing and serve as an illustration and present a better understanding of the simulation results. In this way, the results from the simulation can be made more “comprehensible” within a development team. This paper presents the possibilities of 3D-colour printing with particular consideration of the requirements regarding the implementation of sheet metal forming simulation. Using concrete examples of sheet metal forming, the manufacturing of 3D colour models will be expounded upon on the basis of simulation results.

  13. Observation of the $^1$S$_0$ to $^3$D$_1$ clock transition in $^{175}$Lu$^+$

    CERN Document Server

    Arnold, Kyle J; Roy, A; Paez, E; Wang, S; Barrett, M D

    2016-01-01

    We report the first laser spectroscopy of the $^1$S$_0$ to $^3$D$_1$ clock transition in $^{175}$Lu$^+$. Clock operation is demonstrated on three pairs of Zeeman transitions, one pair from each hyperfine manifold of the $^3$D$_1$ term. We measure the hyperfine intervals of the $^3$D$_1$ to 10 ppb uncertainty and infer the optical frequency averaged over the three hyperfine transitions to be 353.639 915 952 2 (6) THz. The lifetime of the $^3$D$_1$ state is inferred to be $174^{+23}_{-32}$ hours from the M1 coupling strength.

  14. TRANSITION FROM 2D TO 3D WITH GEOGEBRA

    Directory of Open Access Journals (Sweden)

    MARIA MIHAILOVA

    2014-12-01

    Full Text Available This article presents the definition of projection plane, its importance for the geometry constructions used in civil engineering and comparative analysis of three opportunities for creating a three dimensional basis, used in drawing such a plane. First method consists of transforming affine and orthonormal coordinates and its application in GeoGebra is presented. Second method, using combination of spherical and polar coordinates in space, is introduced. The third suggested method is an application of descriptive geometry for transforming 2D to 3D and a new method of forming a plane of projection, which will be used later in the reviewed example below. The example shows how GeoGebra software can be used in technical drawing used in civil engineering.

  15. Photoelectrochemical Behavior of 3d Transition Metal Nanostructured film Electrode Doped with TiO2%3d过渡金属掺杂TiO2纳米晶膜电极的光电化学研究

    Institute of Scientific and Technical Information of China (English)

    李卫华; 乔学斌; 高恩勤; 杨迈之; 郝彦忠; 蔡生民

    2000-01-01

    应用原子力显微镜和x射线粉末法对3d过渡金属离子Cr(Ⅲ),Fe(Ⅲ),Mn(Ⅱ),Co(Ⅱ),Ni(Ⅱ),Cu(Ⅱ)和Zn(Ⅱ)掺杂TiO2纳米晶粒(简写为M3d-TiO2)作了表征,并用光电化学方法研究了M3d-TiO2纳米结构多孔膜电极.实验结果表明,M3d-TiO2纳米粒子的颗粒较均匀,粒径约为15 nm,其晶型为锐钛矿和板钛矿的混晶.在所研究的M3d-TiO2中,只有Zn2+-TiO2电极的光电流大于未掺杂的TiO2纳米结构多孔膜电极.3d金属离子的掺杂引起各电极的光电流信号在一定波长范围内出现p-n转型现象.%The 3d transition metal ions [Cr(Ⅲ), Fe(Ⅲ), Mn (Ⅱ), Co(Ⅱ), Ni(Ⅱ), Cu(Ⅱ), Zn(Ⅱ)]nanocrystalline doped with TiO2(abbr. M3d-TiO2) were characterized by AFM and XRD. The M3d-TiO2 nanostructured film electroede was prepared and investigated with photoelectrochemical techniques. The results show that the size of M~-TiO2 nanocrystalline particles was quite uniform and the radii were about 15 nm. The M3d-TiO2 nanocrystalline particles were a mixture of brookite and anatase crystal forms. Of all the M3D-TiO2 investigated in this paper, however, the photocurrent intensity of Zn2+-TiO2 nanostructured film electode was higher than that of the electrode undoped with TiO2. The phenomenon of p-n type inversion was observed in certain wavelength range, which was caused by 3d transition ions doping.

  16. Laser fabrication of 2D and 3D metal nanoparticle structures and arrays.

    Science.gov (United States)

    Kuznetsov, A I; Kiyan, R; Chichkov, B N

    2010-09-27

    A novel method for fabrication of 2D and 3D metal nanoparticle structures and arrays is proposed. This technique is based on laser-induced transfer of molten metal nanodroplets from thin metal films. Metal nanoparticles are produced by solidification of these nanodroplets. The size of the transferred nanoparticles can be controllably changed in the range from 180 nm to 1500 nm. Several examples of complex 2D and 3D microstructures generated form gold nanoparticles are demonstrated.

  17. Band structure and spin texture of Bi2Se3 3 d ferromagnetic metal interface

    Science.gov (United States)

    Zhang, Jia; Velev, Julian P.; Dang, Xiaoqian; Tsymbal, Evgeny Y.

    2016-07-01

    The spin-helical surface states in a three-dimensional topological insulator (TI), such as Bi2Se3 , are predicted to have superior efficiency in converting charge current into spin polarization. This property is said to be responsible for the giant spin-orbit torques observed in ferromagnetic metal/TI structures. In this work, using first-principles and model tight-binding calculations, we investigate the interface between the topological insulator Bi2Se3 and 3 d -transition ferromagnetic metals Ni and Co. We find that the difference in the work functions of the topological insulator and the ferromagnetic metals shift the topological surface states down about 0.5 eV below the Fermi energy where the hybridization of these surface states with the metal bands destroys their helical spin structure. The band alignment of Bi2Se3 and Ni (Co) places the Fermi energy far in the conduction band of bulk Bi2Se3 , where the spin of the carriers is aligned with the magnetization in the metal. Our results indicate that the topological surface states are unlikely to be responsible for the huge spin-orbit torque effect observed experimentally in these systems.

  18. Toward 3D Printing of Pure Metals by Laser-Induced Forward Transfer.

    Science.gov (United States)

    Visser, Claas Willem; Pohl, Ralph; Sun, Chao; Römer, Gert-Willem; Huis in 't Veld, Bert; Lohse, Detlef

    2015-07-15

    3D printing of common metals is highly challenging because metals are generally solid at room conditions. Copper and gold pillars are manufactured with a resolution below 5 μm and a height up to 2 mm, using laser-induced forward transfer to create and eject liquid metal droplets. The solidified drop's shape is crucial for 3D printing and is discussed as a function of the laser energy.

  19. Oligocyclopentadienyl transition metal complexes

    Energy Technology Data Exchange (ETDEWEB)

    de Azevedo, Cristina G.; Vollhardt, K. Peter C.

    2002-01-18

    Synthesis, characterization, and reactivity studies of oligocyclopentadienyl transition metal complexes, namely those of fulvalene, tercyclopentadienyl, quatercyclopentadienyl, and pentacyclopentadienyl(cyclopentadienyl) are the subject of this account. Thermal-, photo-, and redox chemistries of homo- and heteropolynuclear complexes are described.

  20. 3D amino-induced electroless plating: a powerful toolset for localized metallization on polymer substrates.

    Science.gov (United States)

    Garcia, Alexandre; Berthelot, Thomas; Viel, Pascal; Jégou, Pascale; Palacin, Serge

    2011-11-18

    The "3D amino-induced electroless plating" (3D-AIEP) process is an easy and cost-effective way to produce metallic patterns onto flexible polymer substrates with a micrometric resolution and based on the direct printing of the mask with a commercial printer. Its effectiveness is based on the covalent grafting onto substrates of a 3D polymer layer which presents the ability to entrap Pd species. Therefore, this activated Pd-loaded and 3D polymer layer acts both as a seed layer for electroless metal growth and as an interdigital layer for enhanced mechanical properties of the metallic patterns. Consequently, flexible and transparent poly(ethylene terephtalate) (PET) sheets were selectively metalized with nickel or copper patterns. The electrical properties of the obtained metallic patterns were also studied.

  1. Liquid Phase 3D Printing for Quickly Manufacturing Metal Objects with Low Melting Point Alloy Ink

    CERN Document Server

    Wang, Lei

    2014-01-01

    Conventional 3D printings are generally time-consuming and printable metal inks are rather limited. From an alternative way, we proposed a liquid phase 3D printing for quickly making metal objects. Through introducing metal alloys whose melting point is slightly above room temperature as printing inks, several representative structures spanning from one, two and three dimension to more complex patterns were demonstrated to be quickly fabricated. Compared with the air cooling in a conventional 3D printing, the liquid-phase-manufacturing offers a much higher cooling rate and thus significantly improves the speed in fabricating metal objects. This unique strategy also efficiently prevents the liquid metal inks from air oxidation which is hard to avoid otherwise in an ordinary 3D printing. Several key physical factors (like properties of the cooling fluid, injection speed and needle diameter, types and properties of the printing ink, etc.) were disclosed which would evidently affect the printing quality. In addit...

  2. 2D to 3D transition of polymeric carbon nitride nanosheets

    Energy Technology Data Exchange (ETDEWEB)

    Chamorro-Posada, Pedro [Dpto. de Teoría de la Señal y Comunicaciones e IT, Universidad de Valladolid, ETSI Telecomunicación, Paseo Belén 15, 47011 Valladolid (Spain); Vázquez-Cabo, José [Dpto. de Teoría de la Señal y Comunicaciones, Universidad de Vigo, ETSI Telecomunicación, Lagoas Marcosende s/n, Vigo (Spain); Sánchez-Arévalo, Francisco M. [Instituto de Investigaciones en Materiales (IIM), Universidad Nacional Autónoma de México, Apdo. Postal 70–360, Cd. Universitaria, México D.F. 04510 (Mexico); Martín-Ramos, Pablo [Dpto. de Teoría de la Señal y Comunicaciones e IT, Universidad de Valladolid, ETSI Telecomunicación, Paseo Belén 15, 47011 Valladolid (Spain); Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Martín-Gil, Jesús; Navas-Gracia, Luis M. [Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Dante, Roberto C., E-mail: rcdante@yahoo.com [Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  3. Toward 3D Printing of Pure Metals by Laser-Induced Forward Transfer

    NARCIS (Netherlands)

    Visser, Claas Willem; Pohl, Ralph; Sun, Chao; Römer, Gert-Willem; Huis in 't Veld, Bert; Lohse, Detlef

    2015-01-01

    3D printing of common metals is highly challenging because metals are generally solid at room conditions. Copper and gold pillars are manufactured with a resolution below 5 μm and a height up to 2 mm, using laser-induced forward transfer to create and eject liquid metal droplets. The solidified drop

  4. Combination of lacunary polyoxometalates and high-nuclear transition-metal clusters under hydrothermal conditions: first 6(5).8 cdSO4-type 3-D framework built by hexa-CuII sandwiched polyoxotungstates.

    Science.gov (United States)

    Zhao, Jun-Wei; Zheng, Shou-Tian; Li, Zhao-Hui; Yang, Guo-Yu

    2009-02-28

    A 6(5)8 CdSO4-type 3-D framework built by hexa-Cu" sandwiched polyoxotungstates [Cu(en)2]2-[Cu(deta)(H2O)]2[Cu6(en)2(H2O)2(B-alpha-GeW9O34)2] x 6H2O (1) (en = ethylenediamine and deta = diethylenetriamine) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrometry, thermogravimetric analysis and single-crystal X-ray diffraction. To the best of our knowledge, 1 represents the first 3-D TMSP with 6(5)-8 CdSO4 topology in polyoxometalate chemistry. Magnetic measurements performed on 1 indicate the occurrence of ferromagnetic interactions within the copper ions and the coupling constants can be determined.

  5. Fused filament 3D printing of ionic polymer-metal composites (IPMCs)

    Science.gov (United States)

    Carrico, James D.; Traeden, Nicklaus W.; Aureli, Matteo; Leang, Kam K.

    2015-12-01

    This paper describes a new three-dimensional (3D) fused filament additive manufacturing (AM) technique in which electroactive polymer filament material is used to build soft active 3D structures, layer by layer. Specifically, the unique actuation and sensing properties of ionic polymer-metal composites (IPMCs) are exploited in 3D printing to create electroactive polymer structures for application in soft robotics and bio-inspired systems. The process begins with extruding a precursor material (non-acid Nafion precursor resin) into a thermoplastic filament for 3D printing. The filament is then used by a custom-designed 3D printer to manufacture the desired soft polymer structures, layer by layer. Since at this stage the 3D-printed samples are not yet electroactive, a chemical functionalization process follows, consisting in hydrolyzing the precursor samples in an aqueous solution of potassium hydroxide and dimethyl sulfoxide. Upon functionalization, metal electrodes are applied on the samples through an electroless plating process, which enables the 3D-printed IPMC structures to be controlled by voltage signals for actuation (or to act as sensors). This innovative AM process is described in detail and the performance of 3D printed IPMC actuators is compared to an IPMC actuator fabricated from commercially available Nafion sheet material. The experimental results show comparable performance between the two types of actuators, demonstrating the potential and feasibility of creating functional 3D-printed IPMCs.

  6. EXAMPLES OF 3D-TECHNOLOGIES IN FOUNDRY PROCESSES. DECREASE IN METAL CONSUMPTION IN CASTINGS

    Directory of Open Access Journals (Sweden)

    V. S. Doroshenko

    2016-01-01

    Full Text Available The review describes the design of metal castings produced by use of 3D-technologies. Some new ways of 3D-processing of materials connected with additive processes are described, which represents the next step in environmental resource-saving production. Examples of patterns and casting of complex design with an optimal combination of materials, durability and attractive appearance are shown. Described 3D high-tech processes are expanding the existing range of metal products and the ways of its production.

  7. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    Science.gov (United States)

    Headland, Daniel; Withayachumnankul, Withawat; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-07-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  8. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    CERN Document Server

    Headland, Daniel; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-01-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  9. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System

    DEFF Research Database (Denmark)

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent;

    2015-01-01

    BACKGROUND/AIMS: The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea re-stricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has...... not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients' regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. METHODS: Fifteen healthy volunteers...... = 0.045). CONCLUSIONS: Three-dimensional Transit allows assessment of regional GITT in patients with diarrhea. Patients with carcinoid diarrhea have faster than normal gastrointestinal transit due to faster small intestinal and colorectal transit times. The latter is caused by an increased frequency...

  10. Confined Growth of Metal Nanoparticles Within 3D DNA Origami Molds.

    Science.gov (United States)

    Sun, Wei; Shen, Jie

    2017-01-01

    Manufacturing prescribed shaped metal nanoparticles promises emerging applications in plasmonics, energy, and disease diagnosis. The key to the shape-controllable synthesis is generating local environments encoded with prescribed geometrical information. Here, we describe a general strategy that uses 3D self-assembled DNA origami as mold to confine the casting growth of metal nanoparticle. By transferring the shape information from DNA cavities to metal nanoparticles, metal nanoparticles with prescribed shapes, dimensions, and surface binding features could be rationally designed and synthesized.

  11. Superconductivity in transition metals.

    Science.gov (United States)

    Slocombe, Daniel R; Kuznetsov, Vladimir L; Grochala, Wojciech; Williams, Robert J P; Edwards, Peter P

    2015-03-13

    A qualitative account of the occurrence and magnitude of superconductivity in the transition metals is presented, with a primary emphasis on elements of the first row. Correlations of the important parameters of the Bardeen-Cooper-Schrieffer theory of superconductivity are highlighted with respect to the number of d-shell electrons per atom of the transition elements. The relation between the systematics of superconductivity in the transition metals and the periodic table high-lights the importance of short-range or chemical bonding on the remarkable natural phenomenon of superconductivity in the chemical elements. A relationship between superconductivity and lattice instability appears naturally as a balance and competition between localized covalent bonding and so-called broken covalency, which favours d-electron delocalization and superconductivity. In this manner, the systematics of superconductivity and various other physical properties of the transition elements are related and unified.

  12. Optical and FT Infrared Absorption Spectra of 3d Transition Metal Ions Doped in NaF-CaF2-B2O3 Glass and Effects of Gamma Irradiation

    Directory of Open Access Journals (Sweden)

    F. H. A. Elbatal

    2014-01-01

    Full Text Available Combined optical and FTIR spectroscopy has been employed to investigate the undoped NaF-CaF2-B2O3 glass together with samples containing 0.2% dopant of 3d TM ions before and after gamma irradiation. The optical spectrum of the undoped glass reveals strong UV absorption with two peaks which are related to unavoidable trace iron impurity within the raw materials. Upon gamma irradiation, an induced visible broad band centered at 500 nm is resolved and is related to B-O hole center or nonbridging oxygen hole center. TMs-doped samples exhibit characteristic absorption due to each respective TM ion but with faint colors. Gamma irradiation of TMs-doped samples reveals the same induced visible band at 500–510 nm in most samples except CuO and Cr2O3-doped glasses. Infrared absorption spectra reveal characteristic vibrational bands due to triangular and tetrahedral borate groups. The introduction of NaF and CaF2 modifies the borate network forming BO3F tetrahedra. The introduction of 3d TMs as dopants did not make any obvious changes in the FTIR spectra due to their low content (0.2%. Gamma irradiation causes only minor variations in the intensities of the characteristic IR borate bands while the bands at about 1640 cm−1 and 3450 cm−1 reveal distinct growth in most samples.

  13. 3D Prior Image Constrained Projection Completion for X-ray CT Metal Artifact Reduction

    NARCIS (Netherlands)

    Mehranian, Abolfazl; Ay, Mohammad Reza; Rahmim, Arman; Zaidi, Habib

    2013-01-01

    The presence of metallic implants in the body of patients undergoing X-ray computed tomography (CT) examinations often results insevere streaking artifacts that degrade image quality. In this work, we propose a new metal artifact reduction (MAR) algorithm for 2D fan-beam and 3D cone-beam CT based on

  14. Laser-assisted direct ink writing of planar and 3D metal architectures

    Science.gov (United States)

    Skylar-Scott, Mark A.; Gunasekaran, Suman; Lewis, Jennifer A.

    2016-05-01

    The ability to pattern planar and freestanding 3D metallic architectures at the microscale would enable myriad applications, including flexible electronics, displays, sensors, and electrically small antennas. A 3D printing method is introduced that combines direct ink writing with a focused laser that locally anneals printed metallic features “on-the-fly.” To optimize the nozzle-to-laser separation distance, the heat transfer along the printed silver wire is modeled as a function of printing speed, laser intensity, and pulse duration. Laser-assisted direct ink writing is used to pattern highly conductive, ductile metallic interconnects, springs, and freestanding spiral architectures on flexible and rigid substrates.

  15. Laser-assisted direct ink writing of planar and 3D metal architectures.

    Science.gov (United States)

    Skylar-Scott, Mark A; Gunasekaran, Suman; Lewis, Jennifer A

    2016-05-31

    The ability to pattern planar and freestanding 3D metallic architectures at the microscale would enable myriad applications, including flexible electronics, displays, sensors, and electrically small antennas. A 3D printing method is introduced that combines direct ink writing with a focused laser that locally anneals printed metallic features "on-the-fly." To optimize the nozzle-to-laser separation distance, the heat transfer along the printed silver wire is modeled as a function of printing speed, laser intensity, and pulse duration. Laser-assisted direct ink writing is used to pattern highly conductive, ductile metallic interconnects, springs, and freestanding spiral architectures on flexible and rigid substrates.

  16. Programmable Bidirectional Folding of Metallic Thin Films for 3D Chiral Optical Antennas.

    Science.gov (United States)

    Mao, Yifei; Zheng, Yun; Li, Can; Guo, Lin; Pan, Yini; Zhu, Rui; Xu, Jun; Zhang, Weihua; Wu, Wengang

    2017-03-10

    3D structures with characteristic lengths ranging from nanometer to micrometer scale often exhibit extraordinary optical properties, and have been becoming an extensively explored field for building new generation nanophotonic devices. Albeit a few methods have been developed for fabricating 3D optical structures, constructing 3D structures with nanometer accuracy, diversified materials, and perfect morphology is an extremely challenging task. This study presents a general 3D nanofabrication technique, the focused ion beam stress induced deformation process, which allows a programmable and accurate bidirectional folding (-70°-+90°) of various metal and dielectric thin films. Using this method, 3D helical optical antennas with different handedness, improved surface smoothness, and tunable geometries are fabricated, and the strong optical rotation effects of single helical antennas are demonstrated.

  17. Facile 3D Metal Electrode Fabrication for Energy Applications via Inkjet Printing and Shape Memory Polymer

    Science.gov (United States)

    Roberts, R. C.; Wu, J.; Hau, N. Y.; Chang, Y. H.; Feng, S. P.; Li, D. C.

    2014-11-01

    This paper reports on a simple 3D metal electrode fabrication technique via inkjet printing onto a thermally contracting shape memory polymer (SMP) substrate. Inkjet printing allows for the direct patterning of structures from metal nanoparticle bearing liquid inks. After deposition, these inks require thermal curing steps to render a stable conductive film. By printing onto a SMP substrate, the metal nanoparticle ink can be cured and substrate shrunk simultaneously to create 3D metal microstructures, forming a large surface area topology well suited for energy applications. Polystyrene SMP shrinkage was characterized in a laboratory oven from 150-240°C, resulting in a size reduction of 1.97-2.58. Silver nanoparticle ink was patterned into electrodes, shrunk, and the topology characterized using scanning electron microscopy. Zinc-Silver Oxide microbatteries were fabricated to demonstrate the 3D electrodes compared to planar references. Characterization was performed using 10M potassium hydroxide electrolyte solution doped with zinc oxide (57g/L). After a 300s oxidation at 3Vdc, the 3D electrode battery demonstrated a 125% increased capacity over the reference cell. Reference cells degraded with longer oxidations, but the 3D electrodes were fully oxidized for 4 hours, and exhibited a capacity of 5.5mA-hr/cm2 with stable metal performance.

  18. Spectroscopic investigation of the 3d 2D → nf 2F transitions in lithium

    Science.gov (United States)

    Shahzada, S.; Shah, M.; Haq, S. U.; Nawaz, M.; Ahmed, M.; Nadeem, Ali

    2016-05-01

    We report term energies and effective quantum numbers of the odd parity 3d 2D → nf 2F series of lithium using multi-step and multi-photon laser excitation schemes. The experiments were performed using three dye lasers simultaneously pumped by the second harmonic (532 nm) of a Q-switched Nd:YAG laser in conjunction with an atomic beam apparatus and thermionic diode ion detector. The first ionization potential of lithium has been determined as 43,487.13 ± 0.02 cm- 1 from the much extended 3d 2D → nf 2F (17 ≤ n ≤ 70) series. In addition, the oscillator strengths of the 3d 2D → nf 2F (15 ≤ n ≤ 48) transitions have been determined, showing a decreasing trend with the increase in principal quantum number n.

  19. Laboratory rotational ground state transitions of NH$_3$D$^+$ and CF$^+$

    CERN Document Server

    Stoffels, Alexander; Schlemmer, Stephan; Brünken, Sandra

    2016-01-01

    Aims. This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods. Spectra in the millimeter-wave band were recorded by the method of rotational state-selective attachment of He-atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH$_3$D$^+$ ($J_K = 1_0 - 0_0$), and the two hyperfine components of the ground state transition of CF$^+$($J = 1 - 0$) were measured with a relative precision better than $10^{-7}$. Results. For both target ions the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH$_3$D$^+$ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF$^+$ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations a...

  20. Strong and anisotropic superexchange in the single-molecule magnet (SMM) [MnIII(6)OsIII]3+: promoting SMM behavior through 3d-5d transition metal substitution.

    Science.gov (United States)

    Hoeke, Veronika; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten

    2014-01-06

    The reaction of the in situ generated trinuclear triplesalen complex [(talent-Bu2)MnIII3(solv)n]3+ with (Ph4P)3[OsIII(CN)6] and NaClO4·H2O affords [MnIII6OsIII](ClO4)3 (= [{(talent-Bu2)MnIII3}2{OsIII(CN)6}](ClO4)3) in the presence of the oxidizing agent [(tacn)2NiIII](ClO4)3 (tacn =1,4,7-triazacyclononane), while the reaction of [(talent-Bu2)MnIII3(solv)n]3+ with K4[OsII(CN)6] and NaClO4·H2O yields [MnIII6OsII](ClO4)2 under an argon atmosphere. The molecular structure of [MnIII6OsIII]3+ as determined by single-crystal X-ray diffraction is closely related to the already published [MnIII6Mc]3+ complexes (Mc = CrIII, FeIII, CoIII, MnIII). The half-wave potential of the OsIII/OsII couple is E1/2 = 0.07 V vs Fc+/Fc. The FT-IR and electronic absorption spectra of [MnIII6OsII]2+ and [MnIII6OsIII]3+ exhibit distinct features of dicationic and tricationic [MnIII6Mc]n+ complexes, respectively. The dc magnetic data (μeff vs T, M vs B, and VTVH) of [MnIII6OsII]2+ are successfully simulated by a full-matrix diagonalization of a spin-Hamiltonian including isotropic exchange, zero-field splitting with full consideration of the relative orientation of the D-tensors, and Zeeman interaction, indicating antiferromagnetic MnIII–MnIII interactions within the trinuclear triplesalen subunits (JMn–Mn(1) = −(0.53 ± 0.01) cm–1, Ĥex = −2∑iSMM [MnIII6OsIII]3+ compared to the 3d analogue [MnIII6FeIII]3+ due to the stronger and anisotropic Mc–MnIII exchange interaction.

  1. The local structure of transition metal doped semiconducting boron carbides

    Energy Technology Data Exchange (ETDEWEB)

    Liu Jing; Dowben, P A [Department of Physics and Astronomy and the Nebraska Center for Materials and Nanoscience, Behlen Laboratory of Physics, University of Nebraska-Lincoln, PO Box 880111, Lincoln, NE 68588-0111 (United States); Luo Guangfu; Mei Waining [Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266 (United States); Kizilkaya, Orhan [J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Hwy., Baton Rouge LA 70806 (United States); Shepherd, Eric D; Brand, J I [College of Engineering, and the Nebraska Center for Materials and Nanoscience, N209 Walter Scott Engineering Center, 17th and Vine Streets, University of Nebraska-Lincoln, Lincoln, NE 68588-0511 (United States)

    2010-03-03

    Transition metal doped boron carbides produced by plasma enhanced chemical vapour deposition of orthocarborane (closo-1,2-C{sub 2}B{sub 10}H{sub 12}) and 3d metal metallocenes were investigated by performing K-edge extended x-ray absorption fine structure and x-ray absorption near edge structure measurements. The 3d transition metal atom occupies one of the icosahedral boron or carbon atomic sites within the icosahedral cage. Good agreement was obtained between experiment and models for Mn, Fe and Co doping, based on the model structures of two adjoined vertex sharing carborane cages, each containing a transition metal. The local spin configurations of all the 3d transition metal doped boron carbides, Ti through Cu, are compared using cluster and/or icosahedral chain calculations, where the latter have periodic boundary conditions.

  2. 3D metal droplet printing development and advanced materials additive manufacturing

    Directory of Open Access Journals (Sweden)

    Lawrence E. Murr

    2017-01-01

    Full Text Available While commercial additive manufacturing processes involving direct metal wire or powder deposition along with powder bed fusion technologies using laser and electron beam melting have proliferated over the past decade, inkjet printing using molten metal droplets for direct, 3D printing has been elusive. In this paper we review the more than three decades of development of metal droplet generation for precision additive manufacturing applications utilizing advanced, high-temperature metals and alloys. Issues concerning process optimization, including product structure and properties affected by oxidation are discussed and some comparisons of related additive manufactured microstructures are presented.

  3. Formation of 3D graphene foams on soft templated metal monoliths.

    Science.gov (United States)

    Tynan, Michael K; Johnson, David W; Dobson, Ben P; Coleman, Karl S

    2016-07-21

    Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene's high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a methane chemical vapour deposition (CVD). Cobalt metal gels were shown to afford the highest quality material as determined by electron microscopy (SEM and TEM) and Raman spectroscopy.

  4. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System

    Science.gov (United States)

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent; Gronbaek, Henning; Krogh, Klaus

    2015-01-01

    Background/Aims The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea restricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients’ regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. Methods Fifteen healthy volunteers and seven patients with neuroendocrine tumor and at least 3 bowel movements per day were investigated with 3D-Transit and standard radiopaque markers. Results Total GITT assessed with 3D-Transit and radiopaque markers were well correlated (Spearman’s rho = 0.64, P = 0.002). Median total GITT was 12.5 (range: 8.5–47.2) hours in patients versus 25.1 (range: 13.1–142.3) hours in healthy (P = 0.007). There was no difference in gastric emptying (P = 0.778). Median small intestinal transit time was 3.8 (range: 1.4–5.5) hours in patients versus 4.4 (range: 1.8–7.2) hours in healthy subjects (P = 0.044). Median colorectal transit time was 5.2 (range: 2.9–40.1) hours in patients versus 18.1 (range: 5.0–134.0) hours in healthy subjects (P = 0.012). Median frequency of pansegmental colonic movements was 0.45 (range: 0.03–1.02) per hour in patients and 0.07 (range: 0–0.61) per hour in healthy subjects (P = 0.045). Conclusions Three-dimensional Transit allows assessment of regional GITT in patients with diarrhea. Patients with carcinoid diarrhea have faster than normal gastrointestinal transit due to faster small intestinal and colorectal transit times. The latter is caused by an increased frequency of pansegmental colonic movements. PMID:26130638

  5. Formation of 3D graphene foams on soft templated metal monoliths

    Science.gov (United States)

    Tynan, Michael K.; Johnson, David W.; Dobson, Ben P.; Coleman, Karl S.

    2016-07-01

    Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene's high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a methane chemical vapour deposition (CVD). Cobalt metal gels were shown to afford the highest quality material as determined by electron microscopy (SEM and TEM) and Raman spectroscopy.Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene's high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a methane chemical vapour deposition (CVD). Cobalt metal gels were shown to afford the highest quality material as determined by electron microscopy (SEM and TEM) and Raman spectroscopy. Electronic supplementary information (ESI) available: Raman, EDX, PXRD, TGA, electrical conductivity data and SEM. See DOI: 10.1039/c6nr02455f

  6. Structural transition metal chemistry

    CERN Document Server

    Anderson, K M

    2002-01-01

    This thesis is divided up into five chapters as outlined below. Chapter 1 gives the background to the techniques used in this thesis including X-ray structure determination and ab initio methods. An overview of some recent studies using ab initio methods to study transition metal complexes is also given. Chapter 2 investigates structural trans influence in a number of transition metal and p-block complexes. The database and ab initio studies showed that the classical trans influence model based on Pt(II) chemistry does not always hold. For some systems (eg. d sup 1 sup 0 s sup 0 for Sb sup V and Sn sup I sup V) the cis influence is of similar magnitude to the trans influence. For other systems (d sup 0), the trans influence is not as powerful as usually assumed. Chapter 3 is an investigation into the bridging chloride unit. A database study was performed on three systems (M-CI-M', M-CI...H and M-CI...Li/Na/K). Reaction pathway analysis was carried out for the M-CI-M' case and showed that bond order is not con...

  7. Nonequilibrium dynamical phase transition of 3D kinetic Ising/Heisenberg spin system

    Institute of Scientific and Technical Information of China (English)

    Shao Yuan-Zhi; Lai J. K. L.; Shek C. H.; Lin Guang-Ming; Lan Tu

    2004-01-01

    We have studied the nonequilibrium dynamic phase transitions of both three-dimensional (3D) kinetic Ising and Heisenberg spin systems in the presence of a perturbative magnetic field by Monte Carlo simulation. The feature of the phase transition is characterized by studying the distribution of the dynamical order parameter.In the case of anisotropic Ising spin system (ISS), the dynamic transition is discontinuous and continuous under low and high temperatures respectively, which indicates the existence of a tri-critical point (TCP) on the phase boundary separating low-temperature order phase and high-temperature disorder phase. The TCP shifts towards the higher temperature region with the decrease of frequency, I.e. TTCp=1.33×exp(-ω/30.7). In the case of the isotropic Heisenberg spin system (HSS), however, the situation on dynamic phase transition of HSS is quite different from that of ISS in that no stable dynamical phase transition was observed in kinetic HSS after a threshold time. The evolution of magnetization in the HSS driven by a symmetrical external field after a certain duration always tends asymptotically to a disorder state no matter what an initial state the system starts with. The threshold time τ depends upon the amplitude H0,reduced temperature T/TC and the frequency ωas τ=C·ωα·H-β0·(T/TC)-γ.

  8. Periodic table of 3d-metal dimers and their ions.

    Science.gov (United States)

    Gutsev, G L; Mochena, M D; Jena, P; Bauschlicher, C W; Partridge, H

    2004-10-08

    The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (r(e),omega(e),D(o)) are in fair agreement with experiment. The ground-state spin multiplicities of all the ions are found to differ from the spin multiplicities of the corresponding neutral parents by +/-1. Except for TiV, MnFe, and MnCu, the number of unpaired electrons, N, in a neutral ground-state dimer is either N(1)+N(2) or mid R:N(1)-N(2)mid R:, where N(1) and N(2) are the numbers of unpaired 3d electrons in the 3d(n)4s(1) occupation of the constituent atoms. Combining the present and previous results obtained at the same level of theory for homonuclear 3d-metal and ScX (X=Ti-Zn) dimers allows one to construct "periodic" tables of all 3d-metal dimers along with their singly charged ions.

  9. Transition metals in carbohydrate chemistry

    DEFF Research Database (Denmark)

    Madsen, Robert

    1997-01-01

    This review describes the application of transition metal mediated reactions in carbohydrate synthesis. The different metal mediated transformations are divided into reaction types and illustrated by various examples on monosaccharide derivatives. Carbon-carbon bond forming reactions are further ...

  10. Design for low-cost gas metal arc weld-based aluminum 3-D printing

    Science.gov (United States)

    Haselhuhn, Amberlee S.

    Additive manufacturing, commonly known as 3-D printing, has the potential to change the state of manufacturing across the globe. Parts are made, or printed, layer by layer using only the materials required to form the part, resulting in much less waste than traditional manufacturing methods. Additive manufacturing has been implemented in a wide variety of industries including aerospace, medical, consumer products, and fashion, using metals, ceramics, polymers, composites, and even organic tissues. However, traditional 3-D printing technologies, particularly those used to print metals, can be prohibitively expensive for small enterprises and the average consumer. A low-cost open-source metal 3-D printer has been developed based upon gas metal arc weld (GMAW) technology. Using this technology, substrate release mechanisms have been developed, allowing the user to remove a printed metal part from a metal substrate by hand. The mechanical and microstructural properties of commercially available weld alloys were characterized and used to guide alloy development in 4000 series aluminum-silicon alloys. Wedge casting experiments were performed to screen magnesium, strontium, and titanium boride alloying additions in hypoeutectic aluminum-silicon alloys for their properties and the ease with which they could be printed. Finally, the top performing alloys, which were approximately 11.6% Si modified with strontium and titanium boride were cast, extruded, and drawn into wire. These wires were printed and the mechanical and microstructural properties were compared with those of commercially available alloys. This work resulted in an easier-to-print aluminum-silicon-strontium alloy that exhibited lower porosity, equivalent yield and tensile strengths, yet nearly twice the ductility compared to commercial alloys.

  11. Metallic Material Image Segmentation by using 3D Grain Structure Consistency and Intra/Inter-Grain Model Information

    Science.gov (United States)

    2015-01-05

    warping). Often, costly and precisely calibrated special hardware such as stereo cameras, laser scanners , etc. are used to infer the 3D model of the...AFRL-OSR-VA-TR-2015-0015 Metallic Material Image Segmentation by using 3D Grain Structure Consistency Song Wang SOUTH CAROLINA RESEARCH FOUNDATION...Form 298 (Re . 8-98) v Prescribed by ANSI Std. Z39.18 AFOSR Final Performance Report Project Title: Metallic Material Image Segmentation by using 3D

  12. An Efficient 3D Stochastic Model for Predicting the Columnar-to-Equiaxed Transition in Alloy 718

    Science.gov (United States)

    Nastac, L.

    2015-06-01

    A three-dimensional (3D) stochastic model for simulating the evolution of dendritic crystals during the solidification of alloys was developed. The model includes time-dependent computations for temperature distribution, solute redistribution in the liquid and solid phases, curvature, and growth anisotropy. The 3D model can run on PCs with reasonable amount of RAM and CPU time. 3D stochastic mesoscopic simulations at the dendrite tip length scale were performed to simulate the evolution of the columnar-to-equiaxed transition in alloy 718. Comparisons between simulated microstructures and segregation patterns obtained with 2D and 3D stochastic models are also presented.

  13. Low-Cost Impact Detection and Location for Automated Inspections of 3D Metallic Based Structures

    Directory of Open Access Journals (Sweden)

    Carlos Morón

    2015-05-01

    Full Text Available This paper describes a new low-cost means to detect and locate mechanical impacts (collisions on a 3D metal-based structure. We employ the simple and reasonably hypothesis that the use of a homogeneous material will allow certain details of the impact to be automatically determined by measuring the time delays of acoustic wave propagation throughout the 3D structure. The location of strategic piezoelectric sensors on the structure and an electronic-computerized system has allowed us to determine the instant and position at which the impact is produced. The proposed automatic system allows us to fully integrate impact point detection and the task of inspecting the point or zone at which this impact occurs. What is more, the proposed method can be easily integrated into a robot-based inspection system capable of moving over 3D metallic structures, thus avoiding (or minimizing the need for direct human intervention. Experimental results are provided to show the effectiveness of the proposed approach.

  14. Transition Metal Compounds Towards Holography

    Directory of Open Access Journals (Sweden)

    Volker Dieckmann

    2012-06-01

    Full Text Available We have successfully proposed the application of transition metal compounds in holographic recording media. Such compounds feature an ultra-fast light-induced linkage isomerization of the transition-metal–ligand bond with switching times in the sub-picosecond regime and lifetimes from microseconds up to hours at room temperature. This article highlights the photofunctionality of two of the most promising transition metal compounds and the photophysical mechanisms that are underlying the hologram recording. We present the latest progress with respect to the key measures of holographic media assembled from transition metal compounds, the molecular embedding in a dielectric matrix and their impressive potential for modern holographic applications.

  15. Electrical Conductivity in Transition Metals

    Science.gov (United States)

    Talbot, Christopher; Vickneson, Kishanda

    2013-01-01

    The aim of this "Science Note" is to describe how to test the electron-sea model to determine whether it accurately predicts relative electrical conductivity for first-row transition metals. In the electron-sea model, a metal crystal is viewed as a three-dimensional array of metal cations immersed in a sea of delocalised valence…

  16. An in-depth spectroscopic examination of molecular bands from 3D hydrodynamical model atmospheres. I. Formation of the G-band in metal-poor dwarf stars

    Science.gov (United States)

    Gallagher, A. J.; Caffau, E.; Bonifacio, P.; Ludwig, H.-G.; Steffen, M.; Spite, M.

    2016-09-01

    Context. Recent developments in the three-dimensional (3D) spectral synthesis code Linfor3D have meant that for the first time, large spectral wavelength regions, such as molecular bands, can be synthesised with it in a short amount of time. Aims: A detailed spectral analysis of the synthetic G-band for several dwarf turn-off-type 3D atmospheres (5850 ≲ Teff [ K ] ≲ 6550, 4.0 ≤ log g ≤ 4.5, - 3.0 ≤ [Fe/H] ≤-1.0) was conducted, under the assumption of local thermodynamic equilibrium. We also examine carbon and oxygen molecule formation at various metallicity regimes and discuss the impact it has on the G-band. Methods: Using a qualitative approach, we describe the different behaviours between the 3D atmospheres and the traditional one-dimensional (1D) atmospheres and how the different physics involved inevitably leads to abundance corrections, which differ over varying metallicities. Spectra computed in 1D were fit to every 3D spectrum to determine the 3D abundance correction. Results: Early analysis revealed that the CH molecules that make up the G-band exhibited an oxygen abundance dependency; a higher oxygen abundance leads to weaker CH features. Nitrogen abundances showed zero impact to CH formation. The 3D corrections are also stronger at lower metallicity. Analysis of the 3D corrections to the G-band allows us to assign estimations of the 3D abundance correction to most dwarf stars presented in the literature. Conclusions: The 3D corrections suggest that A(C) in carbon-enhanced metal-poor (CEMP) stars with high A(C) would remain unchanged, but would decrease in CEMP stars with lower A(C). It was found that the C/O ratio is an important parameter to the G-band in 3D. Additional testing confirmed that the C/O ratio is an equally important parameter for OH transitions under 3D. This presents a clear interrelation between the carbon and oxygen abundances in 3D atmospheres through their molecular species, which is not seen in 1D.

  17. Simulation of the impact of 3-D porosity distribution in metallic U-10Zr fuels

    Science.gov (United States)

    Yun, Di; Yacout, Abdellatif M.; Stan, Marius; Bauer, Theodore H.; Wright, Arthur E.

    2014-05-01

    Evolution of porosity generated in metallic U-Zr fuel irradiated in fast spectrum reactors leads to changes in fuel properties and impacts important phenomena such as heat transport and constituent redistribution. The porosity is generated as a result of the accumulation of fission gases and is affected by the possible bond sodium infiltration into the fuel. Typically, the impact of porosity development on properties, such as thermal conductivity, is accounted for through empirical correlations that are dependent on porosity and infiltrated sodium fractions. Currently available simulation tools make it possible to take into account fuel 3-D porosity distributions, potentially eliminating the need for such correlations. This development allows for a more realistic representation of the porosity evolution in metallic fuel and creates a framework for truly mechanistic fuel development models. In this work, COMSOL multi-physics simulation platform is used to model 3-D porosity distributions and simulate heat transport in metallic U-10Zr fuel. Available experimental data regarding microstructural evolution of fuel that was irradiated in EBR-II and associated phase stability information are used to guide the simulation. The impact of changes in porosity characteristics on material properties is estimated and the results are compared with calculated temperature distributions. The simulations demonstrate the developed capability and importance of accounting for detailed porosity distribution features for accurate fuel performance evaluation.

  18. Bi–Mn mixed metal organic oxide: A novel 3d-6p mixed metal coordination network

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Fa-Nian, E-mail: fshi@ua.pt [School of Science, Shenyang University of Technology, 110870 Shenyang (China); Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Rosa Silva, Ana [Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Bian, Liang [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China)

    2015-05-15

    A new terminology of metal organic oxide (MOO) was given a definition as a type of coordination polymers which possess the feature of inorganic connectivity between metals and the direct bonded atoms and show 1D, 2D or 3D inorganic sub-networks. One such compound was shown as an example. A 3d-6p (Mn–Bi. Named MOOMnBi) mixed metals coordination network has been synthesized via hydrothermal method. The new compound with the molecular formula of [MnBi{sub 2}O(1,3,5-BTC){sub 2}]{sub n} (1,3,5-BTC stands for benzene-1,3,5-tricarboxylate) was characterized via single crystal X-ray diffraction technique that revealed a very interesting 3-dimensional (3D) framework with Bi{sub 4}O{sub 2}(COO){sub 12} clusters which are further connected to Mn(COO){sub 6} fragments into a 2D MOO. The topology study indicates an unprecedented topological type with the net point group of (4{sup 13}.6{sup 2})(4{sup 13}.6{sup 8})(4{sup 16}.6{sup 5})(4{sup 18}.6{sup 10})(4{sup 22}.6{sup 14})(4{sup 3}) corresponding to 3,6,7,7,8,9-c hexa-nodal net. MOOMnBi shows catalytic activity in the synthesis of (E)-α,β-unsaturated ketones. - Graphical abstract: This metal organic framework (MOF) is the essence of a 2D metal organic oxide (MOO). - Highlights: • New concept of metal organic oxide (MOO) was defined and made difference from metal organic framework. • New MOO of MOOMnBi was synthesized by hydrothermal method. • Crystal structure of MOOMnBi was determined by single crystal X-ray analysis. • The catalytic activity of MOOMnBi was studied showing reusable after 2 cycles.

  19. Enhanced methods for computing spectra from CO5BOLD models using Linfor3D. Molecular bands in metal-poor stars

    CERN Document Server

    Gallagher, A J; Caffau, E; Bonifacio, P; Ludwig, H -G; Freytag, B

    2016-01-01

    Molecular features such as the G-band, CN-band and NH-band are important diagnostics for measuring a star's carbon and nitrogen abundances, especially in metal-poor stars where atomic lines are no longer visible in stellar spectra. Unlike atomic transitions, molecular features tend to form in bands, which cover large wavelength regions in a spectrum. While it is a trivial matter to compute carbon and nitrogen molecular bands under the assumption of 1D, it is extremely time consuming in 3D. In this contribution to the 2016 CO5BOLD workshop we review the improvements made to the 3D spectral synthesis code Linfor3D, and discuss the new challenges found when computing molecular features in 3D.

  20. 3D spirals with controlled chirality fabricated using metal-assisted chemical etching of silicon.

    Science.gov (United States)

    Hildreth, Owen J; Fedorov, Andrei G; Wong, Ching Ping

    2012-11-27

    The ability to fabricate 3D spiraling structures using metal-assisted chemical etching (MaCE) is one of the unique advantages of MaCE over traditional etching methods. However, control over the chirality of the spiraling structures has not been established. In this work, a systematic parametric study was undertaken for MaCE of star-shaped catalysts, examining the influence of arm shape, arm length, number of arms, center core diameter, and catalyst thickness on the rotation direction. This data was used to identify a set of geometric parameters that reliably induce rotation in a predefined direction such that large arrays of 3D spiraling structures can be fabricated with the same chirality. Electroless deposition into the MaCE template was used to examine the full etch path of the catalyst and an experimental fit was established to control rotation angle by adjusting the catalyst's center core diameter. The ability to fabricate large arrays of 3D spiraling structures with predefined chirality could have important applications in photonics and optoelectronics.

  1. Metal rings and discs Matlab/Simulink 3D model for ultrasonic sandwich transducer design

    Directory of Open Access Journals (Sweden)

    Jovanović I.

    2012-01-01

    Full Text Available Metal-endings are integral part of different ultrasonic sandwich transducers. In this paper a new Matlab/Simulink 3D model of the finite metal rings and discs of various dimensions is realized. With this model, which describes both the thickness and the radial resonant modes, and the coupling between them, mechanical impedance of the sample can be easily computed. Resonance frequency-length curves for rings and disks with various materials and for different selected dimensions are given. Also, comparisons of the different approaches in determining of their resonant frequencies are shown. The proposed Matlab/Simulink model requires simpler implementation than other analytical models. That enabled modifying of 1D theory and simplified modelling and projecting of the ultrasonic sandwich transducers with short-endings. Finally, the computed and experimental results are compared. [Projekat Ministarstva nauke Republike Srbije, br. TR33035, br. III43014 i br. OI172057

  2. Strength and scales of itinerant spin fluctuations in 3 d paramagnetic metals

    Science.gov (United States)

    Wysocki, Aleksander L.; Kutepov, Andrey; Antropov, Vladimir P.

    2016-10-01

    The full spin density fluctuations (SDF) spectra in 3 d paramagnetic metals are analyzed from first principles using the linear response technique. Using the calculated complete wave vector and energy dependence of the dynamic spin susceptibility, we obtain the most important, but elusive, characteristic of SDF in solids: on-site spin correlator (SC). We demonstrate that the SDF have a mixed character consisting of interacting collective and single-particle excitations of similar strength spreading continuously over the entire Brillouin zone and a wide energy range up to femtosecond time scales. These excitations cannot be adiabatically separated and their intrinsically multiscale nature should always be taken into account for a proper description of metallic systems. Overall, in all studied systems, despite the lack of local moment, we found a very large SC resulting in an effective fluctuating moment of the order of several Bohr magnetons.

  3. On the 3D structure of the mass, metallicity, and SFR space for SF galaxies

    CERN Document Server

    Lara-Lopez, Maritza A; Hopkins, Andrew M

    2012-01-01

    We demonstrate that the space formed by the star-formation rate (SFR), gas-phase metallicity (Z), and stellar mass (M), can be reduced to a plane, as first proposed by Lara-Lopez et al. We study three different approaches to find the best representation of this 3D space, using a principal component analysis, a regression fit, and binning of the data. The PCA shows that this 3D space can be adequately represented in only 2 dimensions, i.e., a plane. We find that the plane that minimises the chi^2 for all variables, and hence provides the best representation of the data, corresponds to a regression fit to the stellar mass as a function of SFR and $Z$, M=f(Z,SFR). We find that the distribution resulting from the median values in bins for our data gives the highest chi^2. We also show that the empirical calibrations to the oxygen abundance used to derive the Fundamental Metallicity Relation (Nagao et al.) have important limitations, which contribute to the apparent inconsistencies. The main problem is that these ...

  4. Mobile 3D laser scanning technology application in the surveying of urban underground rail transit

    Science.gov (United States)

    Han, Youmei; Yang, Bogang; Zhen, Yinan

    2016-11-01

    Mobile 3D laser scanning technology is one hot kind of digital earth technology. 3D completion surveying is relative new concept in surveying and mapping. A kind of mobile 3D laser scanning system was developed for the urban underground rail 3D completion surveying. According to the characteristics of underground rail environment and the characters of the mobile laser scanning system, it designed a suitable test scheme to improving the accuracy of this kind of mobile laser scanning system when it worked under no GPS signal environment. Then it completed the application of this technology in the No.15 rail 3D completion surveying. Meanwhile a set of production process was made for the 3D completion surveying based on this kind of mobile 3D laser scanning technology. These products were also proved the efficiency of the new technology in the rail 3D completion surveying. Using mobile 3D laser scanning technology to complete underground rail completion surveying has been the first time in China until now. It can provide a reference for 3D measurement of rail completion surveying or the 3D completion surveying of other areas.

  5. Island Shape-Induced Transition from 2D to 3D Growth for Pt/Pt(111)

    DEFF Research Database (Denmark)

    Jacobsen, Joachim; Jacobsen, Karsten Wedel; Stoltze, Per

    1995-01-01

    We present a kinetic Monte Carlo simulation of the growth of Pt on Pt(111) capable of describing the experimentally observed temperature dependence of the island shapes and the growth mode. We show that the transition from a 2D growth mode at low temperatures to a 3D mode at higher temperatures...... is closely related to the disappearance of kink sites and the appearance of the triangular islands observed in the 3D growth regime....

  6. Cointercalation of titanium dichalcogenides with transition metals and copper

    Science.gov (United States)

    Titov, A. A.; Titov, A. N.; Titova, S. G.; Pryanichnikov, S. V.; Chezganov, D. S.

    2017-01-01

    Cointercalated materials are studied, obtained by introducing copper into a TiSe2 lattice preintercalated with transition metals M = Mn, Fe, Co, or Ni. The analysis of the state of cointercalated systems at 950°C shows that copper reduces manganese and iron, but it is incapable of reducing cobalt or nickel. To explain the results, the values of the binding energy of hybrid states M3d/Ti3 d are compared.

  7. Computed Tomography 3-D Imaging of the Metal Deformation Flow Path in Friction Stir Welding

    Science.gov (United States)

    Schneider, Judy; Beshears, Ronald; Nunes, Arthur C., Jr.

    2005-01-01

    In friction stir welding (FSW), a rotating threaded pin tool is inserted into a weld seam and literally stirs the edges of the seam together. To determine optimal processing parameters for producing a defect free weld, a better understanding of the resulting metal deformation flow path is required. Marker studies are the principal method of studying the metal deformation flow path around the FSW pin tool. In our study, we have used computed tomography (CT) scans to reveal the flow pattern of a lead wire embedded in a FSW weld seam. At the welding temperature of aluminum, the lead becomes molten and is carried with the macro-flow of the weld metal. By using CT images, a 3-dimensional (3D) image of the lead flow pattern can be reconstructed. CT imaging was found to be a convenient and comprehensive way of collecting and displaying tracer data. It marks an advance over previous more tedious and ambiguous radiographic/metallographic data collection methods.

  8. 3D Imaging of Brittle/Ductile transition of the crust beneath the resurgent calderas

    Science.gov (United States)

    Tizzani, P.; Castaldo, R.; Pepe, S.; Solaro, G.

    2012-04-01

    Rheology is a crucial factor to understand the mechanical behaviour and evolution of the crust in young and tectonically active belts. The aim of this paper is to investigate the rheological properties of the crust beneath resurgent calderas as Long Valley caldera (California USA) and Campi Flegrei (Southern Italy). Through the rheological proprieties of the calderas area, we highlight the driving process that determine the cut off of the local seismicity [K. Ito, 1993]. In this context, we consider the thermal proprieties and mechanical heterogeneity of the crust in order to develop a 3D conductive time dependent thermal model of the upper crust beneath the two calderas. More specifically we integrate geophysical information (gravimetric, seismic and boreholes data) available for the considered area in FEM environment [Manconi A. et al., 2010]. We performed a numerical solution of Fourier equation to carry out an advance optimization of the real measured data. We produce a set of forward models and propose, in order to analyse and solve the statistical problem, the Monte Carlo optimization procedures as Genetic Algorithm [Manconi A. et al., 2009]. In particular we search for the heat production, the volume source distribution and the surface emissivity parameters that providing the best-fit of the geothermal profiles data measured at boreholes, by solving the non stationary heat flow equation (Campanian Ignimbrite eruption about 40 kyr for Campi Flegrei caldera and Bishop tuff eruption about 700 kyr for Long Valley caldera). The performed thermal fields allow us to obtain the rheological stratification of the crust beneath two resurgent calderas; the models suggest that the uprising of a ductile layer which connects the upper mantle to the volcanic feeding system could determine the stress conditions that controlled the distribution of seismicity. In fact, the computed 3D imaging of Brittle/Ductile transition well agrees with the seismic hypocentral distribution

  9. Structural and property studies on metal-organic compounds with 3-D supramolecular network

    Science.gov (United States)

    Zhang, Qi-Ying; Ma, Ke-Fang; Xiao, Hong-Ping; Li, Xin-Hua; Shi, Qian

    2014-07-01

    Two carboxylato-bridged allomeric compounds, {[Cu2(dbsa)2(hmt) (H2O)4]1/2·2H2O}n (1), {[Ni(dbsa)(H2O)2]1/2[Ni(dbsa)(hmt)(H2O)2]1/2·2H2O}n (2) (H2dbsa=meso-2,3-dibromosuccinic acid, hmt=hexamethylenetetramine) have been synthesized and characterized by X-ray structral analyses. The metal ions have two kinds of coordination fashion in one unit, and bridged by carboxylate and hmt ligands along with weak interactions existing in the solid structure, forming a 3-D supramolecular network. Variable-temperature magnetic property studies reveal the existence of antiferromagnetic interactions in 1 and 2 with g=2.2, J1=-3.5 cm-1, J2=-2.8 cm-1 for 1, and g=2.1, J=-3.5 cm-1 for 2.

  10. Ground-based Transit Observation of the Habitable-zone super-Earth K2-3d

    CERN Document Server

    Fukui, Akihiko; Narita, Norio; Hirano, Teruyuki; Onitsuka, Masahiro; Ryu, Tsuguru; Kusakabe, Nobuhiko

    2016-01-01

    We report the first ground-based transit observation of K2-3d, a 1.5 R_Earth planet supposedly within the habitable zone around a bright M-dwarf host star, using the Okayama 188-cm telescope and the multi(grz)-band imager MuSCAT. Although the depth of the transit (0.7 mmag) is smaller than the photometric precisions (1.2, 0.9, and 1.2 mmag per 60 s for g, r, and z bands, respectively), we marginally but consistently identify the transit signal in all three bands, by taking advantage of the transit parameters from K2, and by introducing a novel technique that leverages multi-band information to reduce the systematics caused by second-order extinction. We also revisit previously analyzed Spitzer transit observations of K2-3d to investigate the possibility of systematic offsets in transit timing, and find that all the timing data can be explained well by a linear ephemeris. We revise the orbital period of K2-3d to be 44.55612 \\pm 0.00021 days, which corrects the predicted transit times in 2019, i.e., the JWST er...

  11. Prediction of anomalous $\\Upsilon(5S)\\to\\Upsilon(1^3D_J)\\eta$ transitions

    CERN Document Server

    Wang, Bo; Liu, Xiang

    2016-01-01

    In this work, we study the hadronic loop contribution to the $\\Upsilon(5S)\\to \\Upsilon(1^3D_J)\\eta$ ($J=1,2,3$) transitions. We predict that the branching ratios of $\\Upsilon(5S)\\to \\Upsilon(1^3D_1)\\eta$, $\\Upsilon(5S)\\to \\Upsilon(1^3D_2)\\eta$ and $\\Upsilon(5S)\\to \\Upsilon(1^3D_3)\\eta$ can reach up to $(0.5\\sim5.1)\\times10^{-3}$, $(0.7\\sim7.5)\\times10^{-3}$ and $(0.9\\sim9.6)\\times10^{-4}$, respectively. Since these predicted hadronic transitions of $\\Upsilon(5S)$ are comparable with these observed $\\Upsilon(5S)\\to \\Upsilon(nS)\\pi^+\\pi^-$ $(n=1,2,3)$, we suggest future experiment like Belle and BelleII to carry out the search for these anomalous $\\Upsilon(5S)\\to \\Upsilon(1^3D_J)\\eta$ transitions.

  12. Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

    Science.gov (United States)

    Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

    2016-12-01

    Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.

  13. Aerosol based direct-write micro-additive fabrication method for sub-mm 3D metal-dielectric structures

    Science.gov (United States)

    Rahman, Taibur; Renaud, Luke; Heo, Deuk; Renn, Michael; Panat, Rahul

    2015-10-01

    The fabrication of 3D metal-dielectric structures at sub-mm length scale is highly important in order to realize low-loss passives and GHz wavelength antennas with applications in wearable and Internet-of-Things (IoT) devices. The inherent 2D nature of lithographic processes severely limits the available manufacturing routes to fabricate 3D structures. Further, the lithographic processes are subtractive and require the use of environmentally harmful chemicals. In this letter, we demonstrate an additive manufacturing method to fabricate 3D metal-dielectric structures at sub-mm length scale. A UV curable dielectric is dispensed from an Aerosol Jet system at 10-100 µm length scale and instantaneously cured to build complex 3D shapes at a length scale  <1 mm. A metal nanoparticle ink is then dispensed over the 3D dielectric using a combination of jetting action and tilted dispense head, also using the Aerosol Jet technique and at a length scale 10-100 µm, followed by the nanoparticle sintering. Simulation studies are carried out to demonstrate the feasibility of using such structures as mm-wave antennas. The manufacturing method described in this letter opens up the possibility of fabricating an entirely new class of custom-shaped 3D structures at a sub-mm length scale with potential applications in 3D antennas and passives.

  14. Optimizing fuel cell parts by using 3D screen printed metals

    Energy Technology Data Exchange (ETDEWEB)

    Studnitzky, Thomas [Fraunhofer-Institue for Manufacturing and Advanced Materials, Dresden (Germany). Dept. of Powder Metallurgy and Composite Materials; Strauss, Alexander [Centre for Fuel Cell Technology, Duisburg (Germany). Dept. of Microsystems

    2010-07-01

    Miniature fuel cells have the potential to extend the runtime of various portable applications. In this context, sufficient energy densities have to be achieved within a stack in order to build fuel cell systems competitive to established battery technologies. Metallic bipolar plates composed of stainless steels permit the construction of thin and mechanically robust cells. Moreover the utilisation of the presented manufacturing method enables a new freedom in design of Bipolar Plates and their integrated flow field structures for future improvements of cell efficiency. In this study different miniature PEM fuel cells have been designed and tested. Bases for their construction are micro structured plates composed of 316L stainless steel. This design can include very fine walls down to 60 {mu}m as well as undercuts, which is impossible with other manufacturing methods. These designs were adapted by Fraunhofer IFAM for the screen printing process. As a first result a proof of concept has been established for 3D screen printing as a method for the manufacturing of fuel cell bipolar elements. To this end, a modified screen printing process is used to manufacture 3-dimensional parts layer-on-layer by depositing a suitable metallic powder which is mixed with a binder. The resulting green parts might include closed channels and channel wall thicknesses may reach 80 {mu}m or less. The green parts are debindered and sintered in order to obtain purely metallic structures. The manufactured bipolar plates show promising electric behaviour. In the current state of the project, bipolar plates with undercuts and new materials combinations are in the centre of the investigations. (orig.)

  15. Photochemistry of Transition Metal Hydrides.

    Science.gov (United States)

    Perutz, Robin N; Procacci, Barbara

    2016-08-10

    Photochemical reactivity associated with metal-hydrogen bonds is widespread among metal hydride complexes and has played a critical part in opening up C-H bond activation. It has been exploited to design different types of photocatalytic reactions and to obtain NMR spectra of dilute solutions with a single pulse of an NMR spectrometer. Because photolysis can be performed on fast time scales and at low temperature, metal-hydride photochemistry has enabled determination of the molecular structure and rates of reaction of highly reactive intermediates. We identify five characteristic photoprocesses of metal monohydride complexes associated with the M-H bond, of which the most widespread are M-H homolysis and R-H reductive elimination. For metal dihydride complexes, the dominant photoprocess is reductive elimination of H2. Dihydrogen complexes typically lose H2 photochemically. The majority of photochemical reactions are likely to be dissociative, but hydride complexes may be designed with equilibrated excited states that undergo different photochemical reactions, including proton transfer or hydride transfer. The photochemical mechanisms of a few reactions have been analyzed by computational methods, including quantum dynamics. A section on specialist methods (time-resolved spectroscopy, matrix isolation, NMR, and computational methods) and a survey of transition metal hydride photochemistry organized by transition metal group complete the Review.

  16. Ground-based Transit Observation of the Habitable-zone Super-Earth K2-3d

    Science.gov (United States)

    Fukui, Akihiko; Livingston, John; Narita, Norio; Hirano, Teruyuki; Onitsuka, Masahiro; Ryu, Tsuguru; Kusakabe, Nobuhiko

    2016-12-01

    We report the first ground-based transit observation of K2-3d, a 1.5 R ⊕ planet supposedly within the habitable zone around a bright M-dwarf host star, using the Okayama 188 cm telescope and the multi(grz)-band imager MuSCAT. Although the depth of the transit (0.7 mmag) is smaller than the photometric precisions (1.2, 0.9, and 1.2 mmag per 60 s for the g, r, and z bands, respectively), we marginally but consistently identify the transit signal in all three bands, by taking advantage of the transit parameters from K2, and by introducing a novel technique that leverages multi-band information to reduce the systematics caused by second-order extinction. We also revisit previously analyzed Spitzer transit observations of K2-3d to investigate the possibility of systematic offsets in transit timing, and find that all the timing data can be explained well by a linear ephemeris. We revise the orbital period of K2-3d to be 44.55612 ± 0.00021 days, which corrects the predicted transit times for 2019, i.e., the era of the James Webb Space Telescope, by ∼80 minutes. Our observation demonstrates that (1) even ground-based, 2 m class telescopes can play an important role in refining the transit ephemeris of small-sized, long-period planets, and (2) a multi-band imager is useful to reduce the systematics of atmospheric origin, in particular for bluer bands and for observations conducted at low-altitude observatories.

  17. Coordination diversity of new mononucleating hydrazone in 3d metal complexes: Synthesis, characterization and structural studies

    Directory of Open Access Journals (Sweden)

    RAJESH S. BALIGAR

    2006-12-01

    Full Text Available The mononucleating hydrazone ligand LH3, a condensation product of salicyloylhydrazine and (2-formylphenoxyacetic acid, was synthesized and its coordination behavior with first row transition metal(II ions was investigated by isolating and elucidating the structure of the complexes using elemental analysis, conductivity and magnetic susceptibility measurements, as well as IR, 1H-NMR, electronic and EPR spectral techniques. The ligand forms mononuclear metal(II complexes of the type [CoLH(H2O2], [NiLH(H2O2, [CuLH] and [ZnLH]. The ligand field parameters, Dq, B and b values, in the case of the cobalt and nickel complexes support not only the octahedral geometry around the metal ion, but also imply the covalent nature of the bonding in the complexes. The EPR study revealed the presence of a spin exchange interaction in the solid copper complex and the covalent nature of the bonding. The 1H-NMR study of the zinc(II complex indicated the non-involvement of the COOH group in the coordination. The physico-chemical study supports for the presence of octahedral geometry around cobalt(II, nickel(II and tetrahedral geometry around copper(II and zinc(II ions.

  18. Repumping of ultracold strontium atoms using the ^3P2 - ^3D2 transition

    Science.gov (United States)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Traverso, A. J.; Killian, T. C.

    2008-05-01

    We discuss recent experiments involving ultracold strontium. Using a commercially-available 3 micron laser, we repump atoms out of the ^3P2 level via the ^3D2 state and gain almost a factor of 10 in the number of atoms in our system. This increase in the signal-to-noise ratio enables improved spectroscopy of strontium in our optical trap.

  19. Lattice Boltzmann Simulation of 3D Nematic Liquid Crystal near Phase Transition

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jun; TAO Rui-Bao

    2002-01-01

    Phase transition between nematic and isotropic liquid crystal is a very weak first order phase transition.We avoid to use the normal Landau-de Gennes's free energy that reduces a strong first order transition, and set up adata base of free energy calculated by means of Tao-Sheng Lin's extended molecular field theory that can explain theexperiments of the equilibrium properties of nematic liquid crystal very well. Then we use the free energy method oflattice Boltzmann developed by Oxford group to study the phase decomposition, pattern formation in the flow of theliquid crystal near transition temperature.

  20. The Effect of Scattering on the Temperature Stratification of 3D Model Atmospheres of Metal-Poor Red Giants

    Science.gov (United States)

    Collet, Remo; Hayek, Wolfgang; Asplund, Martin

    2011-08-01

    We study the effects of different approximations of scattering in 3D radiation-hydrodynamics simulations on the photospheric temperature stratification of metal-poor red giant stars. We find that assuming a Planckian source function and neglecting the contribution of scattering to extinction in optically thin layers provides a good approximation of the effects of coherent scattering on the photospheric temperature balance.

  1. The evolution of metallicity and metallicity gradients from z=2.7-0.6 with KMOS3D

    CERN Document Server

    Wuyts, Eva; Fossati, Matteo; Schreiber, Natascha M Förster; Genzel, Reinhard; Davies, Ric; Mendel, J Trevor; Naab, Thorsten; Röttgers, Bernhard; Wilman, David J; Wuyts, Stijn; Bandara, Kaushala; Beifiori, Alessandra; Belli, Sirio; Bender, Ralf; Brammer, Gabriel B; Burkert, Andreas; Chan, Jeffrey; Galametz, Audrey; Kulkarni, Sandesh K; Lang, Philipp; Lutz, Dieter; Momcheva, Ivelina G; Nelson, Erica J; Rosario, David; Saglia, Roberto P; Seitz, Stella; Tacconi, Linda J; Tadaki, Ken-ichi; Übler, Hannah; van Dokkum, Pieter

    2016-01-01

    We present measurements of the [NII]/Ha ratio as a probe of gas-phase oxygen abundance for a sample of 419 star-forming galaxies at z=0.6-2.7 from the KMOS3D near-IR multi-IFU survey. The mass-metallicity relation (MZR) is determined consistently with the same sample selection, metallicity tracer, and methodology over the wide redshift range probed by the survey. We find good agreement with long-slit surveys in the literature, except for the low-mass slope of the relation at z~2.3, where this sample is less biased than previous samples based on optical spectroscopic redshifts. In this regime we measure a steeper slope than some literature results. Excluding the AGN contribution from the MZR reduces sensitivity at the high mass end, but produces otherwise consistent results. There is no significant dependence of the [NII]/Ha ratio on SFR or environment at fixed redshift and stellar mass. The IFU data allow spatially resolved measurements of [NII]/Ha, from which we can infer abundance gradients for 180 galaxies...

  2. Transition study of 3D aerodynamic configures using improved transport equations modeling

    Institute of Scientific and Technical Information of China (English)

    Xu Jiakuan; Bai Junqiang; Zhang Yang; Qiao Lei

    2016-01-01

    As boundary layer transition plays an important role in aerodynamic drag prediction, the proposal and study of transition prediction methods simulating the complex flow phenomena are prerequisite for aerodynamic design. In this paper, with the application of the linear stability theory based on amplification factor transport transition equations on the two-equation shear stress transport (SST) eddy-viscosity model, a new method, the SST-NTS-NCF model, is yielded. The new amplification factor transport equation for the crossflow instability induced transition is proposed to add to the NTS equation proposed by Coder, which simulates Tollmien–Schlichting wave tran-sition. The turbulent kinetic energy equation is modified by introducing a new source term that sim-ulates the transition process without the intermittency factor equation. Finally, coupled with these two amplification factor transport equations and SST turbulence model, a four-equation transition turbulence model is built. Comparisons between predictions using the new model and wind-tunnel experiments of NACA64(2)A015, NLF(2)-0415 and ONERA-D infinite swept wing and ONERA-M6 swept wing validate the predictive quality of the new SST-NTS-NCF model.

  3. Transition study of 3D aerodynamic configures using improved transport equations modeling

    Directory of Open Access Journals (Sweden)

    Xu Jiakuan

    2016-08-01

    Full Text Available As boundary layer transition plays an important role in aerodynamic drag prediction, the proposal and study of transition prediction methods simulating the complex flow phenomena are prerequisite for aerodynamic design. In this paper, with the application of the linear stability theory based on amplification factor transport transition equations on the two-equation shear stress transport (SST eddy-viscosity model, a new method, the SST-NTS-NCF model, is yielded. The new amplification factor transport equation for the crossflow instability induced transition is proposed to add to the NTS equation proposed by Coder, which simulates Tollmien–Schlichting wave transition. The turbulent kinetic energy equation is modified by introducing a new source term that simulates the transition process without the intermittency factor equation. Finally, coupled with these two amplification factor transport equations and SST turbulence model, a four-equation transition turbulence model is built. Comparisons between predictions using the new model and wind-tunnel experiments of NACA64(2A015, NLF(2-0415 and ONERA-D infinite swept wing and ONERA-M6 swept wing validate the predictive quality of the new SST-NTS-NCF model.

  4. Metal-to-nonmetal transitions

    CERN Document Server

    Hensel, Friedrich; Holst, Bastian

    2010-01-01

    This book is devoted to nonmetal-to-metal transitions. The original ideas of Mott for such a transition in solids have been adapted to describe a broad variety of phenomena in condensed matter physics (solids, liquids, and fluids), in plasma and cluster physics, as well as in nuclear physics (nuclear matter and quark-gluon systems). The book gives a comprehensive overview of theoretical methods and experimental results of the current research on the Mott effect for this wide spectrum of topics. The fundamental problem is the transition from localized to delocalized states which describes the nonmetal-to-metal transition in these diverse systems. Based on the ideas of Mott, Hubbard, Anderson as well as Landau and Zeldovich, internationally respected scientists present the scientific challenges and highlight the enormous progress which has been achieved over the last years. The level of description is aimed to specialists in these fields as well as to young scientists who will get an overview for their own work...

  5. Laser-Directed CVD 3D Printing of Refractory Metal Rocket Propulsion Hardware Project

    Data.gov (United States)

    National Aeronautics and Space Administration — In this project, Ultramet will develop a three-dimensional (3D) laser-directed chemical vapor deposition (CVD) additive manufacturing system to build free-form...

  6. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

  7. Effect of 3D physiological loading and motion on elastohydrodynamic lubrication of metal-on-metal total hip replacements.

    Science.gov (United States)

    Gao, Leiming; Wang, Fengcai; Yang, Peiran; Jin, Zhongmin

    2009-07-01

    An elastohydrodynamic lubrication (EHL) simulation of a metal-on-metal (MOM) total hip implant was presented, considering both steady state and transient physiological loading and motion gait cycle in all three directions. The governing equations were solved numerically by the multi-grid method and fast Fourier transform in spherical coordinates, and full numerical solutions were presented included the pressure and film thickness distribution. Despite small variations in the magnitude of 3D resultant load, the horizontal anterior-posterior (AP) and medial-lateral (ML) load components were found to translate the contact area substantially in the corresponding direction and consequently to result in significant squeeze-film actions. For a cup positioned anatomically at 45 degrees , the variation of the resultant load was shown unlikely to cause the edge contact. The contact area was found within the cup dimensions of 70-130 degrees and 90-150 degrees in the AP and ML direction respectively even under the largest translations. Under walking conditions, the horizontal load components had a significant impact on the lubrication film due to the squeeze-film effect. The time-dependent film thickness was increased by the horizontal translation and decreased during the reverse of this translation caused by the multi-direction of the AP load during walking. The minimum film thickness of 12-20 nm was found at 0.4s and around the location at (95, 125) degrees. During the whole walking cycle both the average and centre film thickness were found obviously increased to a range of 40-65 nm, compared with the range of 25-55 nm under one load (vertical) and one motion (flexion-extension) condition, which suggested the lubrication in the current MOM hip implant was improved under 3D physiological loading and motion. This study suggested the lubrication performance especially the film thickness distribution should vary greatly under different operating conditions and the time and

  8. Phase transitions in strongly coupled 3d Z(N) lattice gauge theories at finite temperature

    CERN Document Server

    Borisenko, O; Cortese, G; Fiore, R; Gravina, M; Papa, A; Surzhikov, I

    2012-01-01

    We perform an analytical and numerical study of the phase transitions in three-dimensional Z(N) lattice gauge theories at finite temperature for N>4. In the strong coupling limit these models are equivalent to a generalized version of the vector Potts models in two dimensions, where Polyakov loops play the role of Z(N) spins. The effective couplings of these two-dimensional spin models are calculated explicitly. It is argued that the effective spin models have two phase transitions of BKT type. This is confirmed by large-scale Monte Carlo simulations. Using a cluster algorithm we locate the position of the critical points and study the critical behavior across both phase transitions in details. In particular, we determine various critical indices, compute the helicity modulus, the average action and the specific heat. A scaling formula for the critical points with N is proposed.

  9. 3-D lattice simulation of the electroweak phase transition at small Higgs mass

    CERN Document Server

    Ilgenfritz, E M; Perlt, H; Schiller, A

    1995-01-01

    We study the electroweak phase transition by lattice simulations of an effective 3-dimensional theory, for a Higgs mass of about 35 GeV. In the broken symmetry phase our results on masses and the Higgs condensate are consistent with 2-loop perturbative results. However we find a non-perturbative lowering of the transition temperature, similar to the one previously found at m_H = 80 GeV. For the symmetric phase, bound state masses and the static force are determined and compared with results for pure SU(2) theory.

  10. Heterostructures of transition metal dichalcogenides

    KAUST Repository

    Amin, Bin

    2015-08-24

    The structural, electronic, optical, and photocatalytic properties of out-of-plane and in-plane heterostructures of transition metal dichalcogenides are investigated by (hybrid) first principles calculations. The out-of-plane heterostructures are found to be indirect band gap semiconductors with type-II band alignment. Direct band gaps can be achieved by moderate tensile strain in specific cases. The excitonic peaks show blueshifts as compared to the parent monolayer systems, whereas redshifts occur when the chalcogen atoms are exchanged along the series S-Se-Te. Strong absorption from infrared to visible light as well as excellent photocatalytic properties can be achieved.

  11. Hotspot-engineered quasi-3D metallic network for surface-enhanced Raman scattering based on colloid monolayer templating

    Science.gov (United States)

    Du, Wei; Liu, Long; Gu, Ping; Hu, Jingguo; Zhan, Peng; Liu, Fanxin; Wang, Zhenlin

    2016-09-01

    A hotspot-engineered quasi-3D metallic network with controllable nanogaps is purposed as a high-quality surface-enhanced Raman scattering (SERS) substrate, which is prepared by a combination of non-close-packed colloid monolayer templating and metal physical deposition. The significant SERS effect arises from a strongly enhanced local electric field originating from the ultra-small-gaps between neighboring metal-caps and tiny interstices and between the metal-caps and the metal-bumps on the base, which is recognized by the numerical simulation. A remarkable average SERS enhancement factor of up to 1.5 × 108 and a SERS intensity relative standard deviation (RSD) of 10.5% are achieved by optimizing the nanogap size to sub-10 nm scale, leading to an excellent capability for Raman detection, which is represented by the clearly identified SERS signal of the Rhodamine 6G solution with a fairly low concentration of 1 nM.

  12. Can symmetry transitions of complex fields enable 3-d control of fluid vorticity?

    Energy Technology Data Exchange (ETDEWEB)

    Martin, James E. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Solis, Kyle Jameson [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2015-08-01

    Methods of inducing vigorous noncontact fluid flow are important to technologies involving heat and mass transfer and fluid mixing, since they eliminate the need for moving parts, pipes and seals, all of which compromise system reliability. Unfortunately, traditional noncontact flow methods are few, and have limitations of their own. We have discovered two classes of fields that can induce fluid vorticity without requiring either gravity or a thermal gradient. The first class we call Symmetry-Breaking Rational Fields. These are triaxial fields comprised of three orthogonal components, two ac and one dc. The second class is Rational Triad Fields, which differ in that all three components are alternating. In this report we quantify the induced vorticity for a wide variety of fields and consider symmetry transitions between these field types. These transitions give rise to orbiting vorticity vectors, a technology for non-contact, non-stationary fluid mixing.

  13. Ion-Streaming Induced Order Transition in 3D Dust Clusters

    CERN Document Server

    Ludwig, Patrick; Bonitz, Michael

    2012-01-01

    Dust Dynamics Simulations utilizing a dynamical screening approach are performed to study the effect of ion-streaming on the self-organized structures in a three-dimensional spherically confined complex (dusty) plasma. Varying the Mach number M - the ratio of ion drift velocity to the sound velocity, the simulations reproduce the experimentally observed cluster configurations in the two limiting cases: at M=0 strongly correlated crystalline structures consisting of nested spherical shells (Yukawa balls) and, for M\\geq1, flow-aligned dust chains, respectively. In addition, our simulations reveal a discontinuous transition between these two limits. It is found that already a moderate ion drift velocity (M\\approx0.1) destabilizes the highly ordered Yukawa balls and initiates an abrupt melting transition. The critical value of M is found to be independent of the cluster size.

  14. Dynamics near the subcritical transition of the 3D Couette flow I: Below threshold case

    CERN Document Server

    Bedrossian, Jacob; Masmoudi, Nader

    2015-01-01

    We study small disturbances to the periodic, plane Couette flow in the 3D incompressible Navier-Stokes equations at high Reynolds number $\\textbf{Re}$. We prove that for sufficiently regular initial data of size $\\epsilon \\leq c_0\\textbf{Re}^{-1}$ for some universal $c_0 > 0$, the solution is global, remains within $O(c_0)$ of the Couette flow in $L^2$, and returns to the Couette flow as $t \\rightarrow \\infty$. For times $t \\gtrsim \\textbf{Re}^{1/3}$, the streamwise dependence is damped by a mixing-enhanced dissipation effect and the solution is rapidly attracted to the class of "2.5 dimensional" streamwise-independent solutions referred to as streaks. Our analysis contains perturbations that experience a transient growth of kinetic energy from $O(\\textbf{Re}^{-1})$ to $O(c_0)$ due to the algebraic linear instability known as the lift-up effect. Furthermore, solutions can exhibit a direct cascade of energy to small scales. The behavior is very different from the 2D Couette flow, in which stability is independ...

  15. Fabrication of 3D Printed Metal Structures by Use of High-Viscosity Cu Paste and a Screw Extruder

    Science.gov (United States)

    Hong, Seongik; Sanchez, Cesar; Du, Hanuel; Kim, Namsoo

    2015-03-01

    Three-dimensional (3D) printing is an important, rapidly growing industry. However, traditional 3D printing technology has problems with some materials. To solve the problem of the limited number of 3D-printable materials, high-viscosity materials and a new method for 3D printing were investigated. As an example of a high-viscosity material, Cu paste was synthesized and a screw extruder printer was developed to print the paste. As a fundamental part of the research, the viscosity of the Cu paste was measured for different Cu content. The viscosity of the paste increased with increasing Cu content. To print high-viscosity Cu paste, printing conditions were optimized. 3D structures were printed, by use of an extruder and high-viscosity metal paste with appropriate printing conditions, and then heat treated. After sintering, however, approximately 75% shrinkage of the final product was observed. To achieve less shrinkage, the packing factor of the Cu paste was increased by adding more Cu particles. The shrinkage factor decreased as the packing factor increased, and the size of final product was 77% of that expected.

  16. Automatic 3D modelling of metal frame connections from LiDAR data for structural engineering purposes

    Science.gov (United States)

    Cabaleiro, M.; Riveiro, B.; Arias, P.; Caamaño, J. C.; Vilán, J. A.

    2014-10-01

    The automatic generation of 3D as-built models from LiDAR data is a topic where significant progress has been made in recent years. This paper describes a new method for the detection and automatic 3D modelling of frame connections and the formation of profiles comprising a metal frame from LiDAR data. The method has been developed using an approach to create 2.5D density images for subsequent processing using the Hough transform. The structure connections can be automatically identified after selecting areas in the point cloud. As a result, the coordinates of the connection centre, composition (profiles, size and shape of the haunch) and direction of their profiles are extracted. A standard file is generated with the data obtained from the geometric and semantic characterisation of the connections. The 3D model of connections and metal frames, which are suitable for processing software for structural engineering applications, are generated automatically based on this file. The algorithm presented in this paper has been tested under laboratory conditions and also with several industrial portal frames, achieving promising results. Finally, 3D models were generated, and structural calculations were performed.

  17. The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

    Institute of Scientific and Technical Information of China (English)

    Huang Shuo; Zhang Chuan-Hui; Sun Jing; Shen Jiang

    2013-01-01

    Embedded-atom method (EAM) potentials are used to investigate the effects of alloying (e.g.3d-metals) on the trends of elastic and thermodynamic properties for CuPd3 alloy.Our calculated lattice parameter,cohesive energy,and elastic constants of CuPd3 are consistent with the available experimental and theoretical data.The results of elastic constants indicate that all these alloys are mechanically stable.Further mechanical behavior analysis shows that the additions of Cr,Fe,Co,and Ni could improve the hardness of CuPd3 while V could well increase its ductility.Moreover,in order to evaluate the thermodynamic contribution of 3d-metals,the Debye temperature,phonon density of states,and vibrational entropy for CuMPd6 alloy are also investigated.

  18. BKT phase transitions in strongly coupled 3D Z(N) LGT at finite temperature

    OpenAIRE

    Borisenko, O.; V. Chelnokov; Cortese, G.; Fiore, R.; Gravina, M.; Papa, A.; Surzhikov, I.

    2012-01-01

    We investigate, both analytically and numerically, the phase diagram of three-dimensional Z(N) lattice gauge theories at finite temperature for N > 4. These models, in the strong coupling limit, are equivalent to a generalized version of vector Potts models in two dimension, with Polyakov loops playing the role of Z(N) spins. It is argued that the effective spin models have two phase transitions of infinite order (i.e. BKT). Using a cluster algorithm we confirm this conjecture, locate the pos...

  19. BKT phase transitions in strongly coupled 3D Z(N) LGT at finite temperature

    CERN Document Server

    Borisenko, O; Cortese, G; Fiore, R; Gravina, M; Papa, A; Surzhikov, I

    2012-01-01

    We investigate, both analytically and numerically, the phase diagram of three-dimensional Z(N) lattice gauge theories at finite temperature for N > 4. These models, in the strong coupling limit, are equivalent to a generalized version of vector Potts models in two dimension, with Polyakov loops playing the role of Z(N) spins. It is argued that the effective spin models have two phase transitions of infinite order (i.e. BKT). Using a cluster algorithm we confirm this conjecture, locate the position of the critical points and extract various critical indices.

  20. 3D coaxial out-of-plane metallic antennas for filtering and multi-spectral imaging in the infrared range.

    Science.gov (United States)

    Jacassi, Andrea; Bozzola, Angelo; Zilio, Pierfrancesco; Tantussi, Francesco; De Angelis, Francesco

    2016-06-27

    We fabricated and investigated a new configuration of 3D coaxial metallic antennas working in the infrared which combines the strong lateral light scattering of vertical plasmonic structures with the selective spectral transmission of 2D arrays of coaxial apertures. The coaxial structures are fabricated with a top-down method based on a template of hollow 3D antennas. Each antenna has a multilayer radial structure consisting of dielectric and metallic materials not achievable in a 2D configuration. A planar metallic layer is inserted normally to the antennas. The outer dielectric shell of the antenna defines a nanometric gap between the horizontal plane and the vertical walls. Thanks to this aperture, light can tunnel to the other side of the plane, and be transmitted to the far field in a set of resonances. These are investigated with finite-elements electromagnetic calculations and with Fourier-transform infrared spectroscopy measurements. The spectral position of the resonances can be tuned by changing the lattice period and/or the antenna length. Thanks to the strong scattering provided by the 3D geometry, the transmission peaks possess a high signal-to-noise ratio even when the illuminated area is less than 2 × 2 times the operation wavelength. This opens new possibilities for multispectral imaging in the IR with wavelength-scale spatial resolution.

  1. 3D transient model to predict temperature and ablated areas during laser processing of metallic surfaces

    Science.gov (United States)

    Naghshine, Babak. B.; Kiani, Amirkianoosh

    2017-02-01

    Laser processing is one of the most popular small-scale patterning methods and has many applications in semiconductor device fabrication and biomedical engineering. Numerical modelling of this process can be used for better understanding of the process, optimization, and predicting the quality of the final product. An accurate 3D model is presented here for short laser pulses that can predict the ablation depth and temperature distribution on any section of the material in a minimal amount of time. In this transient model, variations of thermal properties, plasma shielding, and phase change are considered. Ablation depth was measured using a 3D optical profiler. Calculated depths are in good agreement with measured values on laser treated titanium surfaces. The proposed model can be applied to a wide range of materials and laser systems.

  2. Fractographic classification in metallic materials by using 3D processing and computer vision techniques

    Directory of Open Access Journals (Sweden)

    Maria Ximena Bastidas-Rodríguez

    2016-09-01

    Full Text Available Failure analysis aims at collecting information about how and why a failure is produced. The first step in this process is a visual inspection on the flaw surface that will reveal the features, marks, and texture, which characterize each type of fracture. This is generally carried out by personnel with no experience that usually lack the knowledge to do it. This paper proposes a classification method for three kinds of fractures in crystalline materials: brittle, fatigue, and ductile. The method uses 3D vision, and it is expected to support failure analysis. The features used in this work were: i Haralick’s features and ii the fractal dimension. These features were applied to 3D images obtained from a confocal laser scanning microscopy Zeiss LSM 700. For the classification, we evaluated two classifiers: Artificial Neural Networks and Support Vector Machine. The performance evaluation was made by extracting four marginal relations from the confusion matrix: accuracy, sensitivity, specificity, and precision, plus three evaluation methods: Receiver Operating Characteristic space, the Individual Classification Success Index, and the Jaccard’s coefficient. Despite the classification percentage obtained by an expert is better than the one obtained with the algorithm, the algorithm achieves a classification percentage near or exceeding the 60 % accuracy for the analyzed failure modes. The results presented here provide a good approach to address future research on texture analysis using 3D data.

  3. Transition metal doped arsenene: A first-principles study

    Science.gov (United States)

    Sun, Minglei; Wang, Sake; Du, Yanhui; Yu, Jin; Tang, Wencheng

    2016-12-01

    Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) atoms substitutional doping of an arsenene monolayer. Based on the binding energy, the TM-substituted arsenene systems were found to be robust. Magnetic states were obtained for Ti, V, Cr, Mn and Fe doping. More importantly, a half-metallic state resulted from Ti and Mn doping, while the spin-polarized semiconducting state occurred with V, Cr and Fe doping. Our studies demonstrated the potential applications of TM-substituted arsenene for spintronics and magnetic storage devices.

  4. Low-Cost Open-Source Voltage and Current Monitor for Gas Metal Arc Weld 3D Printing

    Directory of Open Access Journals (Sweden)

    A. Pinar

    2015-01-01

    Full Text Available Arduino open-source microcontrollers are well known in sensor applications for scientific equipment and for controlling RepRap 3D printers. Recently low-cost open-source gas metal arc weld (GMAW RepRap 3D printers have been developed. The entry-level welders used have minimal controls and therefore lack any real-time measurement of welder voltage or current. The preliminary work on process optimization of GMAW 3D printers requires a low-cost sensor and data logger system to measure welder current and voltage. This paper reports on the development of a low-cost open-source power measurement sensor system based on Arduino architecture. The sensor system was designed, built, and tested with two entry-level MIG welders. The full bill of materials and open source designs are provided. Voltage and current were measured while making stepwise adjustments to the manual voltage setting on the welder. Three conditions were tested while welding with steel and aluminum wire on steel substrates to assess the role of electrode material, shield gas, and welding velocity. The results showed that the open source sensor circuit performed as designed and could be constructed for <$100 in components representing a significant potential value through lateral scaling and replication in the 3D printing community.

  5. Growth of transition metals on cerium tungstate model catalyst layers

    Science.gov (United States)

    Skála, T.; Tsud, N.; Stetsovych, V.; Mysliveček, J.; Matolín, V.

    2016-10-01

    Two model catalytic metal/oxide systems were investigated by photoelectron spectroscopy and scanning tunneling microscopy. The mixed-oxide support was a cerium tungstate epitaxial thin layer grown in situ on the W(1 1 0) single crystal. Active particles consisted of palladium and platinum 3D islands deposited on the tungstate surface at 300 K. Both metals were found to interact weakly with the oxide support and the original chemical state of both support and metals was mostly preserved. Electronic and morphological changes are discussed during the metal growth and after post-annealing at temperatures up to 700 K. Partial transition-metal coalescence and self-cleaning from the CO and carbon impurities were observed.

  6. Molecular precursor routes to transition metal sulfides

    Science.gov (United States)

    Dinnage, Christopher Walker

    This thesis is primarily concerned with the synthesis of homoleptic early transition meta thiolates and the subsequent preparation of bulk and thin-film metal disulfides from these compounds. Chapter 1 gives an introduction into the properties, preparation procedures and uses of bulk and thin-film transition metal disulfides as well as giving an overview of early transition metal thiolates synthesied so far in the literature (for titanium, zirconium, tantalum and niobium). Chapter 2 is concerned with the synthesis of a number of ionic and neutral transition metal thiolates. The main synthetic methodologies discussed in this chapter include substitution reactions of transition metal amides and alkyls with thiols, salt metathesis reactions of transition metal chlorides with alkali metal thiolates or with a base / thiol and the use of Grignard reagents. Chapter 3 discusses the preparation of bulk transition metal disulfides using the thiolates prepared in the previous chapter via a thio "sol-gel" route. The preparation of a range of bulk metal and mixed-metal disulfides using transition metal chlorides and hexamethyldisilathiane is also discussed in this chapter. Finally, chapter 4 is concerned with the attempted preparation of thin-films of some transition metal disulfides. Decomposition studies of some of the thiolates prepared in chapter 2 are discussed using thermal gravimetric analysis. Vapour-phase deposition studies are also explored in order to test the potential of the transition metal thiolates as precursors to the disulfides. Experiments using low-pressure chemical vapour deposition and aerosol-assisted chemical vapour deposition are also described.

  7. Stretchable array of metal nanodisks on a 3D sinusoidal wavy elastomeric substrate for frequency tunable plasmonics

    Science.gov (United States)

    Feng, Di; Zhang, Hui; Xu, Siyi; Tian, Limei; Song, Ningfang

    2017-03-01

    Metal nanostructures integrated with soft, elastomeric substrates provide an unusual platform with capabilities in plasmonic frequency tuning of mechanical strain. In this paper, we have prepared a tunable optical device, dense arrays of plasmonic nanodisks on a low-modulus, and high-elongation elastomeric substrate with a three-dimensional (3D) sinusoidal wavy, and their optical characteristics have been measured and analyzed in detail. Since surface plasmon is located and propagates along metal surfaces with sub-wavelength structures, and those dispersive properties are determined by the coupling strength between the individual structures, in this study, a 3D sinusoidal curve elastomeric substrate is used to mechanically control the inter-nanodisk spacing by applying straining and creating a frequency tunable plasmonic device. Here we study the optical resonance peak shifting generated by stretching this type of flexible device, and the role that 3D sinusoidal curve surface configuration plays in determining the tunable properties. Since only the hybrid dipolar mode has been observed in experiments, the coupled dipole approximation (CDA) method is employed to simulate the optical response of these devices, and the experimental and simulation results show that these devices have high tunability to shift optical resonance peaks at near-infrared wavelengths, which will provide strong potential for new soft optical sensors and wearable plasmonic sensors.

  8. 3D hybrid-porous carbon derived from carbonization of metal organic frameworks for high performance supercapacitors

    Science.gov (United States)

    Bao, Weizhai; Mondal, Anjon Kumar; Xu, Jing; Wang, Chengyin; Su, Dawei; Wang, Guoxiu

    2016-09-01

    We report a rational design and synthesis of 3D hybrid-porous carbon with a hierarchical pore architecture for high performance supercapacitors. It contains micropores (<2 nm diameter) and mesopores (2-4 nm), derived from carbonization of unique porous metal organic frameworks (MOFs). Owning to the synergistic effect of micropores and mesopores, the hybrid-porous carbon has exceptionally high ion-accessible surface area and low ion diffusion resistance, which is desired for supercapacitor applications. When applied as electrode materials in supercapacitors, 3D hybrid-porous carbon demonstrates a specific capacitance of 332 F g-1 at a constant charge/discharge current of 500 mA g-1. The supercapacitors can endure more than 10,000 cycles without degradation of capacitance.

  9. Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(-I)H4]2, and RbH2Mg5[Co(-I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands.

    Science.gov (United States)

    Fahlquist, Henrik; Moser, David; Noréus, Dag; Refson, Keith; Parker, Stewart F

    2016-04-04

    A combined study using neutron diffraction, inelastic neutron scattering, and first-principles calculations describe cobalt with a very low formal oxidation state of (-I) in a slightly distorted tetrahedral Co(-I)H4-complex in BaH2Mg5[Co(-I)H4]2 and in the structurally related RbH2Mg5[Co(-I)H4 Ni(0)H4]. This indicates that the electron "back donating" effect via the polarizable hydride ions to the counterions in the solid state hydrides, can be compared to more conventional "back bonding" able to reduce the oxidation state down to -I. The hydrides were synthesized by hot sintering of transition metal powders with corresponding binary alkali- and alkaline earth hydrides. In the similarly synthesized SrH2Mg2[Co(I)H5], cobalt is formally + I-valent, showing a high sensitivity to differences in the counterion framework, which can also influence electrical properties.

  10. Connecting phase transitions between the 3-d O(4) Heisenberg model and 4-d SU(2) lattice gauge theory

    CERN Document Server

    Grady, Michael

    2011-01-01

    SU(2) lattice gauge theory is extended to a larger coupling space where the coupling parameter for horizontal (spacelike) plaquettes, $\\beta_H$, differs from that for vertical (Euclidean timelike) plaquettes, $\\beta_V$. When $\\beta_H \\rightarrow \\infty$ the system, when in Coulomb Gauge, splits into multiple independent 3-d O(4) Heisenberg models on spacelike hyperlayers. Through consideration of the robustness of the Heisenberg model phase transition to small perturbations, and illustrated by Monte Carlo simulations, it is shown that the ferromagnetic phase transition in this model persists for $\\beta_H < \\infty$. Once it has entered the phase-plane it must continue to another edge due to its symmetry-breaking nature, and therefore must necessarily cross the $\\beta_V = \\beta_H$ line at a finite value. Indeed, a higher-order SU(2) phase transition is found at $\\beta = 3.18 \\pm 0.08$, from a finite-size scaling analysis of the Coulomb gauge magnetization from Monte Carlo simulations, which also yields criti...

  11. Multigrid mapping and box relaxation for simulation of the whole process of flow transition in 3-D boundary layers

    Energy Technology Data Exchange (ETDEWEB)

    Liu, C.; Liu, Z. [Univ. of Colorado, Denver, CO (United States)

    1994-12-31

    A new multilevel technology was developed in this study which provides a successful numerical simulation for the whole process of flow transition in 3-D flat plate boundary layers, including linear growth, secondary instability, breakdown, and transition on a relatively coarse grid with low CPU cost. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time-marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all employed for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to catch the large eddies and represent main roles of small eddies to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The computation also reproduced the K-type and C-type transition observed by laboratory experiments. The CPU cost for a typical case is around 2-9 CRAY-YMP hours.

  12. Adsorbate Diffusion on Transition Metal Nanoparticles

    Science.gov (United States)

    2015-01-01

    catalysis . KEYWORDS: Heterogeneous catalysis , diffusion, edge barrier, transition metal nanoparticles, DFT calculations 2 Diffusion of adsorbed...species on transition metal surfaces is an important process for thin-film and nanostructure growth and for heterogeneous catalysis , among others.1-4 In...process for heterogeneously catalyzed reactions, and as a result, an atomistic understanding of the diffusion mechanism is very important. We

  13. Process Parameter Optimization of Extrusion-Based 3D Metal Printing Utilizing PW–LDPE–SA Binder System

    Directory of Open Access Journals (Sweden)

    Luquan Ren

    2017-03-01

    Full Text Available Recently, with a broadening range of available materials and alteration of feeding processes, several extrusion-based 3D printing processes for metal materials have been developed. An emerging process is applicable for the fabrication of metal parts into electronics and composites. In this paper, some critical parameters of extrusion-based 3D printing processes were optimized by a series of experiments with a melting extrusion printer. The raw materials were copper powder and a thermoplastic organic binder system and the system included paraffin wax, low density polyethylene, and stearic acid (PW–LDPE–SA. The homogeneity and rheological behaviour of the raw materials, the strength of the green samples, and the hardness of the sintered samples were investigated. Moreover, the printing and sintering parameters were optimized with an orthogonal design method. The influence factors in regard to the ultimate tensile strength of the green samples can be described as follows: infill degree > raster angle > layer thickness. As for the sintering process, the major factor on hardness is sintering temperature, followed by holding time and heating rate. The highest hardness of the sintered samples was very close to the average hardness of commercially pure copper material. Generally, the extrusion-based printing process for producing metal materials is a promising strategy because it has some advantages over traditional approaches for cost, efficiency, and simplicity.

  14. Properties of Transition Metal Doped Alumina

    Science.gov (United States)

    Nykwest, Erik; Limmer, Krista; Brennan, Ray; Blair, Victoria; Ramprasad, Rampi

    Crystallographic texture can have profound effects on the properties of a material. One method of texturing is through the application of an external magnetic field during processing. While this method works with highly magnetic systems, doping is required to couple non-magnetic systems with the external field. Experiments have shown that low concentrations of rare earth (RE) dopants in alumina powders have enabled this kind of texturing. The magnetic properties of RE elements are directly related to their f orbital, which can have as many as 7 unpaired electrons. Since d-block elements can have as many as 5 unpaired electrons the effects of substitutional doping of 3d transition metals (TM) for Al in alpha (stable) and theta (metastable) alumina on the local structure and magnetic properties, in addition to the energetic cost, have been calculated by performing first-principles calculations based on density functional theory. This study has led to the development of general guidelines for the magnetic moment distribution at and around the dopant atom, and the dependence of this distribution on the dopant atom type and its coordination environment. It is anticipated that these findings can aid in the selection of suitable dopants help to guide parallel experimental efforts. This project was supported in part by an internship at the Army Research Laboratory, administered by the Oak Ridge Institute for Science and Education, along with a grant of computer time from the DoD High Performance Computing Modernization Program.

  15. Fabrication of 3D components by laser-aided direct metal deposition

    Science.gov (United States)

    Mazumder, Jyotirmoy; Qi, Huan

    2005-03-01

    Breinan and Kear first reported fabrication of three-dimensional metallic components via layer by layer laser cladding in 1978 and subsequently a patent was issued to Brown et al. in 1982. Recently, various groups are working world wide on different types of layered manufacturing techniques for fabrication of near net shape metallic components. Integration of lasers with multi-axis presently available CNC machines, CAD/CAM, sensors and powder metal delivery through co-axial nozzles along with the laser beam are the main innovations for fabrication of 3-Dimensional components. Continuous corrective measures during the manufacturing process are necessary to fabricate net shape functional parts with close tolerances and acceptable residual stress. The closed loop Direct Metal Deposition(DMD) System, using an optical feedback loop along with a CNC working under the instructions from a CAD/CAM software, indicate that it can produce three dimensional components directly from the CAD data eliminating intermediate machining and reduces final machining considerably. This technology is now being commercialized.

  16. Spinning around in Transition-Metal Chemistry

    OpenAIRE

    Swart, Marcel; Gruden-Pavlović, Maja

    2016-01-01

    Conspectus The great diversity and richness of transition metal chemistry, such as the features of an open d-shell, opened a way to numerous areas of scientific research and technological applications. Depending on the nature of the metal and its environment, there are often several energetically accessible spin states, and the progress in accurate theoretical treatment of this complicated phenomenon is presented in this Account. The spin state energetics of a transition metal complex can be ...

  17. Investigation of molten metal droplet deposition and solidification for 3D printing techniques

    Science.gov (United States)

    Wang, Chien-Hsun; Tsai, Ho-Lin; Wu, Yu-Che; Hwang, Weng-Sing

    2016-09-01

    This study investigated the transient transport phenomenon during the pile up of molten lead-free solder via the inkjet printing method. With regard to the droplet impact velocity, the distance from nozzle to substrate can be controlled by using the pulse voltage and distance control apparatus. A high-speed digital camera was used to record the solder impact and examine the accuracy of the pile up. These impact conditions correspond to We  =  2.1-15.1 and Oh  =  5.4  ×  10-3-3.8  ×  10-3. The effects of impact velocity and relative distance between two types of molten droplets on the shape of the impact mode are examined. The results show that the optimal parameters of the distance from nozzle to substrate and the spreading factor in this experiment are 0.5 mm and 1.33. The diameter, volume and velocity of the inkjet solder droplet are around 37-65 μm, 25-144 picoliters, and 2.0-3.7 m s-1, respectively. The vertical and inclined column structures of molten lead-free solder can be fabricated using piezoelectric ink-jet printing systems. The end-shapes of the 3D micro structure have been found to be dependent upon the distance from nozzle to substrate and the impact velocity of the molten lead-free solder droplet.

  18. A numerical study of the transition to oscillatory flow in 3D lid-driven cubic cavity flows

    CERN Document Server

    Chiu, Shang-Huan; He, Jiwen; Guo, Aixia; Glowinski, Roland

    2016-01-01

    In this article, three dimensional (3D) lid-driven cubic cavity flows have been studied numerically for various values of Reynolds number ($Re$). The numerical solution of the Navier-Stokes equations modeling incompressible viscous fluid flow in a cubic cavity is obtained via a methodology combining a first order accurate operator-splitting, $L^2$-projection Stokes solver, a wave-like equation treatment of the advection and finite element methods. The numerical results obtained for Re$=$400, 1000, and 3200 show a good agreement with available numerical and experimental results in literature. Simulation results predict that the critical Re$_{cr}$ for the transition from steady flow to oscillatory (a Hopf bifurcation) is somewhere in [1870, 1875] for the mesh size $h=1/96$. Via studying the flow field distortion of fluid flow at Re before and after Re$_{cr}$, the occurrence of the first pair of Taylor-G\\"ortler-like vortices is connected to the flow field distortion at the transition from steady flow to oscilla...

  19. 3-D Numerical Simulation on the Chip Machining Process of a Metal Block

    Institute of Scientific and Technical Information of China (English)

    Yan Yixia; Yin Yihui; Li Weifen

    2004-01-01

    In this paper, the cutting process of a metal block is numerically simulated by the dynamic explicit FE code ABAQUS. Taking thermo-mechanical coupling effect into consideration, the simulation presents the variation of temperature, stress and strain distribution in the workpiece and chip. The effective plastic strain failure criterion is applied to modeling the chip separation and plastic formation. And the phenomenon of the contact and friction between the workpiece and the cutting tool are described in the paper.

  20. Microwave and camera sensor fusion for the shape extraction of metallic 3D space objects

    Science.gov (United States)

    Shaw, Scott W.; Defigueiredo, Rui J. P.; Krishen, Kumar

    1989-01-01

    The vacuum of space presents special problems for optical image sensors. Metallic objects in this environment can produce intense specular reflections and deep shadows. By combining the polarized RCS with an incomplete camera image, it has become possible to better determine the shape of some simple three-dimensional objects. The radar data are used in an iterative procedure that generates successive approximations to the target shape by minimizing the error between computed scattering cross-sections and the observed radar returns. Favorable results have been obtained for simulations and experiments reconstructing plates, ellipsoids, and arbitrary surfaces.

  1. Computer Tomography 3-D Imaging of the Metal Deformation Flow Path in Friction Stir Welding

    Science.gov (United States)

    Schneider, Judy; Beshears, Ronald; Nunes, Arthur C., Jr.

    2004-01-01

    In friction stir welding, a rotating threaded pin tool is inserted into a weld seam and literally stirs the edges of the seam together. This solid-state technique has been successfully used in the joining of materials that are difficult to fusion weld such as aluminum alloys. To determine optimal processing parameters for producing a defect free weld, a better understanding of the resulting metal deformation flow path is required. Marker studies are the principal method of studying the metal deformation flow path around the FSW pin tool. In our study, we have used computed tomography (CT) scans to reveal the flow pattern of a lead wire embedded in a FSW weld seam. At the welding temperature of aluminum, the lead becomes molten and thus tracks the aluminum deformation flow paths in a unique 3-dimensional manner. CT scanning is a convenient and comprehensive way of collecting and displaying tracer data. It marks an advance over previous more tedious and ambiguous radiographic/metallographic data collection methods.

  2. 1D to 3D dimensional crossover in the superconducting transition of the quasi-one-dimensional carbide superconductor Sc3CoC4.

    Science.gov (United States)

    He, Mingquan; Wong, Chi Ho; Shi, Dian; Tse, Pok Lam; Scheidt, Ernst-Wilhelm; Eickerling, Georg; Scherer, Wolfgang; Sheng, Ping; Lortz, Rolf

    2015-02-25

    The transition metal carbide superconductor Sc(3)CoC(4) may represent a new benchmark system of quasi-one-dimensional (quasi-1D) superconducting behavior. We investigate the superconducting transition of a high-quality single crystalline sample by electrical transport experiments. Our data show that the superconductor goes through a complex dimensional crossover below the onset T(c) of 4.5 K. First, a quasi-1D fluctuating superconducting state with finite resistance forms in the [CoC(4)](∞) ribbons which are embedded in a Sc matrix in this material. At lower temperature, the transversal Josephson or proximity coupling of neighboring ribbons establishes a 3D bulk superconducting state. This dimensional crossover is very similar to Tl(2)Mo(6)Se(6), which for a long time has been regarded as the most appropriate model system of a quasi-1D superconductor. Sc(3)CoC(4) appears to be even more in the 1D limit than Tl(2)Mo(6)Se(6).

  3. Three-dimensional distribution of the ISM in the Milky Way Galaxy. IV. 3D molecular fraction and Galactic-scale H I-to-H2 transition

    Science.gov (United States)

    Sofue, Yoshiaki; Nakanishi, Hiroyuki

    2016-08-01

    Three-dimensional (3D) distribution of the volume-density molecular fraction, defined by f_mol^ρ =ρ _H_2/(ρ _{H I}+ρ _H_2), is studied in the Milky Way Galaxy. The molecular front appears at galacto-centric distance of R ˜ 8 kpc, where the galactic-scale phase transition from atomic to molecular hydrogen occurs with f_mol^ρ dropping from ˜0.8 to 0.2 within a radial interval as narrow as ˜0.5 kpc. The f_mol^ρ front is much sharper than that of the surface density molecular fraction. The f_mol^ρ front also appears in the direction vertical to the galactic plane with a full width of the high-f_mol^ρ disk to be ˜100 pc. The radial and vertical f_mol^ρ profiles, particularly the front behavior, are fitted by theoretical curves calculated using the observed density profile and assumed radiation field and metallicity with exponential gradients. The molecular fraction was found to be enhanced along spiral arms at radii R ˜ 6 to 10 kpc, such as the Perseus arm. This implies that the molecular clouds are produced from H I in the arms and are dissociated in the interarm regions in the transition region around the molecular front. We also show that there is a threshold value of mean H I density, over which H I is transformed into molecular gas.

  4. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    DEFF Research Database (Denmark)

    Amarsi, A. M.; Lind, K.; Asplund, M.;

    2016-01-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D...

  5. Disorder and metal-insulator transitions in Weyl semimetals

    Science.gov (United States)

    Jiang, Hua; Chen, Chui-Zhen; Song, Juntao; Sun, Qing-Feng; Wang, Ziqiang; Xie, X. C.

    The Weyl semimetal (WSM) is a newly proposed quantum state of matter. It has Weyl nodes in bulk excitations and Fermi arcs surface states. We study the effects of disorder and localization in WSMs and find three novel phase transitions.(I) Two Weyl nodes near the Brillouin zone boundary can be annihilated pairwise by disorder scattering, resulting in the opening of a topologically nontrivial gap and a transition from a WSM to a three-dimensional (3D) quantum anomalous Hall state. (II) When the two Weyl nodes are well separated in momentum space, the emergent bulk extended states can give rise to a direct transition from a WSM to a 3D diffusive anomalous Hall metal. (III) Two Weyl nodes can emerge near the zone center when an insulating gap closes with increasing disorder, enabling a direct transition from a normal band insulator to a WSM. We determine the phase diagram by numerically computing the localization length and the Hall conductivity, and propose that the novel phase transitions can be realized on a photonic lattice.

  6. Magnetism of Metals, Alloys and of Clusters of Transition Metal Atoms

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A condition for local moment formation in metals derived by Stoddart and March (Ann. Phys.NY 1972 64, 174) is first used to discuss the ferromagnetism of body-centred-cubic Fe. A less detailed discussion is also added on Ni and Co. This leads into a treatment of the nonlinear response of such 3d ferromagnets to dilute substitutional impurities. Antiferromagnets responding to local changes in the exchange field caused by such impurities are also studied, Mn in Cr being one such system discussed. The paper concludes with a brief summary of clusters of transition metal atoms, with most attention devoted to Cr and to Mn.

  7. Covalent bonds against magnetism in transition metal compounds.

    Science.gov (United States)

    Streltsov, Sergey V; Khomskii, Daniel I

    2016-09-20

    Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down in many cases, especially in 4d and 5d compounds. We argue that there is an important intersite effect-an orbital-selective formation of covalent metal-metal bonds that leads to an "exclusion" of corresponding electrons from the magnetic subsystem, and thus strongly affects magnetic properties of the system. This effect is especially prominent for noninteger electron number, when it results in suppression of the famous double exchange, the main mechanism of ferromagnetism in transition metal compounds. We study this mechanism analytically and numerically and show that it explains magnetic properties of not only several 4d-5d materials, including Nb2O2F3 and Ba5AlIr2O11, but can also be operative in 3d transition metal oxides, e.g., in CrO2 under pressure. We also discuss the role of spin-orbit coupling on the competition between covalency and magnetism. Our results demonstrate that strong intersite coupling may invalidate the standard single-site starting point for considering magnetism, and can lead to a qualitatively new behavior.

  8. Feasibility Study on 3-D Printing of Metallic Structural Materials with Robotized Laser-Based Metal Additive Manufacturing

    Science.gov (United States)

    Ding, Yaoyu; Kovacevic, Radovan

    2016-07-01

    Metallic structural materials continue to open new avenues in achieving exotic mechanical properties that are naturally unavailable. They hold great potential in developing novel products in diverse industries such as the automotive, aerospace, biomedical, oil and gas, and defense. Currently, the use of metallic structural materials in industry is still limited because of difficulties in their manufacturing. This article studied the feasibility of printing metallic structural materials with robotized laser-based metal additive manufacturing (RLMAM). In this study, two metallic structural materials characterized by an enlarged positive Poisson's ratio and a negative Poisson's ratio were designed and simulated, respectively. An RLMAM system developed at the Research Center for Advanced Manufacturing of Southern Methodist University was used to print them. The results of the tensile tests indicated that the printed samples successfully achieved the corresponding mechanical properties.

  9. Time-dependent 3-D modelling of laser surface heating for the hardening of metallic materials

    Science.gov (United States)

    Colombo, V.; Mentrelli, A.; Trombetti, T.

    2003-12-01

    A numerical code for the time-dependent three-dimensional modelling of the laser surface heating for the hardening of metallic materials has been developed by the authors. The temperature-dependence of the thermal properties of the material (stainless steel) is taken into account in the frame of a heating process that doesn’t lead to material melting or evaporation. Calculations have been carried out for various dimensions of the parallelepiped-shaped and of the square-shaped spot of the laser beam, as well as for different scanning velocity and for different levels of the laser source power. Various patterns of the laser spot path have also been studied, including a single-pass hardening pattern, a double-pass hardening pattern with and without overlapping, multiple discontinuous and continuous hardening patterns and spiral hardening patterns. The presented results show how the proposed model can be usefully employed in the prediction of the time-evolution of temperature distribution which arises in the workpiece as a consequence of the laser-workpiece interaction under operating conditions typically encountered in industrial applications of the laser hardening process.

  10. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2

    Science.gov (United States)

    Jin, Z.; Xia, Z.-C.; Wei, M.; Yang, J.-H.; Chen, B.; Huang, S.; Shang, C.; Wu, H.; Zhang, X.-X.; Huang, J.-W.; Ouyang, Z.-W.

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration.

  11. Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Tan, He-Ping; Hassan, Muhammad

    2017-03-01

    We present first-principles density-functional calculations for the structural, electronic and magnetic properties of monolayer graphene doped with 3d (Ti, V, Cr, Fe, Co, Mn and Ni) metal trioxide TMO3 halogen clusters. In this paper we used two approaches for 3d metal trioxide clusters (i) TMO3 halogen cluster was embedded in monolayer graphene substituting four carbon (C) atoms (ii) three C atoms were substituted by three oxygen (O) atoms in one graphene ring and TM atom was adsorbed at the hollow site of O atoms substituted graphene ring. All the impurities were tightly bonded in the graphene ring. In first case of TMO3 doped graphene layer, the bond length between Csbnd O atom was reduced and bond length between TM-O atom was increased. In case of Cr, Fe, Co and Ni atoms substitution in between the O atoms, leads to Fermi level shifting to conduction band thereby causing the Dirac cone to move into valence band, however a band gap appears at high symmetric K-point. In case of TiO3 and VO3 substitution, system exhibits semiconductor properties. Interestingly, TiO3-substituted system shows dilute magnetic semiconductor behavior with 2.00 μB magnetic moment. On the other hand, the substitution of CoO3, CrO3, FeO3 and MnO3 induced 1.015 μB, 2.347 μB, 2.084 μB and 3.584 μB magnetic moment, respectively. In second case of O atoms doped in graphene and TM atoms adsorbed at the hollow site, the O atom bulges out of graphene plane and bond length between TM-O atom is increased. After TM atoms adsorption at the O substituted graphene ring the Fermi level (EF) shifts into conduction band. In case of Cr and Ni adsorption, system displays indirect band gap semiconductor properties with 0.0 μB magnetic moment. Co adsorption exhibits dilute magnetic semiconductor behavior producing 0.916 μB magnetic moment. Fe, Mn, Ti and V adsorption introduces band gap at high symmetric K-point also inducing 1.54 μB, 0.9909 μB, 1.912 μB, and 0.98 μB magnetic moments, respectively

  12. Application of ATHLET/DYN3D coupled codes system for fast liquid metal cooled reactor steady state simulation

    Science.gov (United States)

    Ivanov, V.; Samokhin, A.; Danicheva, I.; Khrennikov, N.; Bouscuet, J.; Velkov, K.; Pasichnyk, I.

    2017-01-01

    In this paper the approaches used for developing of the BN-800 reactor test model and for validation of coupled neutron-physic and thermohydraulic calculations are described. Coupled codes ATHLET 3.0 (code for thermohydraulic calculations of reactor transients) and DYN3D (3-dimensional code of neutron kinetics) are used for calculations. The main calculation results of reactor steady state condition are provided. 3-D model used for neutron calculations was developed for start reactor BN-800 load. The homogeneous approach is used for description of reactor assemblies. Along with main simplifications, the main reactor BN-800 core zones are described (LEZ, MEZ, HEZ, MOX, blankets). The 3D neutron physics calculations were provided with 28-group library, which is based on estimated nuclear data ENDF/B-7.0. Neutron SCALE code was used for preparation of group constants. Nodalization hydraulic model has boundary conditions by coolant mass-flow rate for core inlet part, by pressure and enthalpy for core outlet part, which can be chosen depending on reactor state. Core inlet and outlet temperatures were chosen according to reactor nominal state. The coolant mass flow rate profiling through the core is based on reactor power distribution. The test thermohydraulic calculations made with using of developed model showed acceptable results in coolant mass flow rate distribution through the reactor core and in axial temperature and pressure distribution. The developed model will be upgraded in future for different transient analysis in metal-cooled fast reactors of BN type including reactivity transients (control rods withdrawal, stop of the main circulation pump, etc.).

  13. Synthesis, structure and luminescent property of a new 3D porous metal organic framework with rutile topology

    Science.gov (United States)

    Zhao, Jin; Zhu, Guang-Shan; Zou, Yong-Cun; Fang, Qian-Rong; Xue, Ming; Li, Zhong-Yue; Qiu, Shi-Lun

    2007-12-01

    A new 3D porous metal-organic framework (MOF), Cd(CTC)(HPDA)·(H 2O) ( 1) (CTC = cis, cis-1,3,5-cyclohexanetricarboxylate and PDA = 1,3-propanediamine) has been synthesized by using an organic amine, PDA, as a template. X-ray crystallography reveals that two cadmium centers are coordinated by six different carboxylate groups to construct a dinuclear octahedral secondary building unit (SBU), and these octahedral SBUs are further interconnected by the cyclohexane rings of CTC to generate a 3D network with quadrangular channel dimensions of ca. 10 × 17 Å 2. In this structure, the dinuclear octahedral SBU can be defined as a 6-connected node, and CTC ligating with three SBUs can act as a 3-connected node. So the resulting structure of 1 is a binodal (3,6)-connected net with rutile topology. Additionally, polymer 1 exhibits intense fluorescence at 364 nm with the excitation peak at 240 nm in the solid state at room temperature.

  14. 3D metal-organic framework as highly efficient biosensing platform for ultrasensitive and rapid detection of bisphenol A.

    Science.gov (United States)

    Wang, Xue; Lu, Xianbo; Wu, Lidong; Chen, Jiping

    2015-03-15

    As is well known, bisphenol A (BPA), usually exists in daily plastic products, is one of the most important endocrine disrupting chemicals. In this work, copper-centered metal-organic framework (Cu-MOF) was synthesized, which was characterized by SEM, TEM, XRD, FTIR and electrochemical method. The resultant Cu-MOF was explored as a robust electrochemical biosensing platform by choosing tyrosinase (Tyr) as a model enzyme for ultrasensitive and rapid detection of BPA. The Cu-MOF provided a 3D structure with a large specific surface area, which was beneficial for enzyme and BPA absorption, and thus improved the sensitivity of the biosensor. Furthermore, Cu-MOF as a novel sorbent could increase the available BPA concentration to react with tyrosinase through π-π stacking interactions between BPA and Cu-MOF. The Tyr biosensor exhibited a high sensitivity of 0.2242A M(-1) for BPA, a wide linear range from 5.0×10(-8) to 3.0×10-6moll(-1), and a low detection limit of 13nmoll(-1). The response time for detection of BPA is less than 11s. The proposed method was successfully applied to rapid and selective detection of BPA in plastic products with satisfactory results. The recoveries are in the range of 94.0-101.6% for practical applications. With those remarkable advantages, MOFs-based 3D structures show great prospect as robust biosensing platform for ultrasensitive and rapid detection of BPA.

  15. 3D Online Submicron Scale Observation of Mixed Metal Powder's Microstructure Evolution in High Temperature and Microwave Compound Fields

    Directory of Open Access Journals (Sweden)

    Dan Kang

    2014-01-01

    Full Text Available In order to study the influence on the mechanical properties caused by microstructure evolution of metal powder in extreme environment, 3D real-time observation of the microstructure evolution of Al-Ti mixed powder in high temperature and microwave compound fields was realized by using synchrotron radiation computerized topography (SR-CT technique; the spatial resolution was enhanced to 0.37 μm/pixel through the designed equipment and the introduction of excellent reconstruction method for the first time. The process of microstructure evolution during sintering was clearly distinguished from 2D and 3D reconstructed images. Typical sintering parameters such as sintering neck size, porosity, and particle size of the sample were presented for quantitative analysis of the influence on the mechanical properties and the sintering kinetics during microwave sintering. The neck size-time curve was obtained and the neck growth exponent was 7.3, which indicated that surface diffusion was the main diffusion mechanism; the reason was the eddy current loss induced by the external microwave fields providing an additional driving force for mass diffusion on the particle surface. From the reconstructed images and the curve of porosity and average particle size versus temperature, it was believed that the presence of liquid phase aluminum accelerated the densification and particle growth.

  16. A nanoporous 3D zinc(II) metal-organic framework for selective absorption of benzaldehyde and formaldehyde

    Science.gov (United States)

    Moradpour, Tahereh; Abbasi, Alireza; Van Hecke, Kristof

    2015-08-01

    A new 3D nanoporous metal-organic framework (MOF), [[Zn4O(C24H15N6O6)2(H2O)2]·6H2O·DMF]n (1) based on 4,4‧,4″-s-triazine-1,3,5-triyltri-p-aminobenzoate (TATAB) ligand was solvothermally synthesized and characterized by single-crystal X-ray diffraction, Powder X-ray diffraction (PXRD), infrared spectroscopy (IR) and Brunauer-Emmett-Teller (BET) analyses. X-ray single crystal diffraction analysis reveals that 1 exhibits a 3D network with new kvh1 topology. Semi-empirical (AM1) calculations were carried out to obtain stable conformers for TATAB ligand. In addition, the absorption of two typical aldehydes (benzaldehyde and formaldehyde) in the presence of 1 was investigated and the effect of the aldehyde concentration, exposure time and temperature was studied. It was found that compound 1 has a potential for the absorption of aldehydes under mild conditions.

  17. Shielding Electric Fields to Prevent Coalescence of Emulsions in Microfluidic Channels Using a 3D Metallic Coil

    Directory of Open Access Journals (Sweden)

    Jingmei Li

    2015-09-01

    Full Text Available In microfluidics, electric fields are widely used to assist the generation and the manipulation of droplets or jets. However, uncontrolled electric field can disrupt the operation of an integrated microfluidic system, for instance, through undesired coalescence of droplets, undesired changes in the wettability of the channel wall or unexpected death of cells. Therefore, an approach to control the distribution of electric fields inside microfluidic channels is needed. Inspired by the electro-magnetic shielding effect in electrical and radiation systems, we demonstrate the shielding of electric fields by incorporating 3D metallic coils in microfluidic devices. Using the degree of coalescence of emulsion drops as an indicator, we have shown that electric fields decrease dramatically in micro-channels surrounded by these conductive metallic coils both experimentally and numerically. Our work illustrates an approach to distribute electric fields in integrated microfluidic networks by selectively installing metallic coils or electrodes, and represents a significant step towards large-scale electro-microfluidic systems.

  18. Self-arrangement of nanoparticles toward crystalline metal oxides with high surface areas and tunable 3D mesopores

    Science.gov (United States)

    Lee, Hyung Ik; Lee, Yoon Yun; Kang, Dong-Uk; Lee, Kirim; Kwon, Young-Uk; Kim, Ji Man

    2016-02-01

    We demonstrate a new design concept where the interaction between silica nanoparticles (about 1.5 nm in diameter) with titania nanoparticles (anatase, about 4 nm or 6 nm in diameter) guides a successful formation of mesoporous titania with crystalline walls and controllable porosity. At an appropriate solution pH (~1.5, depending on the deprotonation tendencies of two types of nanoparticles), the smaller silica nanoparticles, which attach to the surface of the larger titania nanoparticles and provide a portion of inactive surface and reactive surface of titania nanoparticles, dictate the direction and the degree of condensation of the titania nanoparticles, resulting in a porous 3D framework. Further crystallization by a hydrothermal treatment and subsequent removal of silica nanoparticles result in a mesoporous titania with highly crystalline walls and tunable mesopore sizes. A simple control of the Si/Ti ratio verified the versatility of the present method through the successful control of mean pore diameter in the range of 2-35 nm and specific surface area in the ranges of 180-250 m2 g-1. The present synthesis method is successfully extended to other metal oxides, their mixed oxides and analogues with different particle sizes, regarding as a general method for mesoporous metal (or mixed metal) oxides.

  19. A Triaxial Failure Diagram to predict the forming limit of 3D sheet metal parts subjected to multiaxial stresses

    Science.gov (United States)

    Rastellini, F.; Socorro, G.; Forgas, A.; Onate, E.

    2016-08-01

    Accurate prediction of failure and forming limits is essential when modelling sheet metal forming processes. Since traditional Forming Limit Curves (FLCs) are not valid for materials subjected to triaxial loading, a new failure criterion is proposed in this paper based on the stress triaxility and the effective plastic strain accumulated during the history of material loading. Formability zones are identified inside the proposed Triaxial Failure Diagram (TFD). FLCs may be mapped into the TFD defining a new Triaxial Failure Curve, or it can be defined by triaxial failure experiments. Several TFD examples are validated and constrasted showing acceptable accuracy in the numerical prediction of forming failure/limit of 3D thick sheet parts.

  20. 分子轨道近似在八面体共价晶体中3d过渡金属离子轨道角动量和旋-轨耦合中的应用%Application of Approximate Molecular-orbital Approach to the Angular Momentum and Spin-orbit Coupling of 3d Transition-metal Ions in Octahetral Covalent Crystals

    Institute of Scientific and Technical Information of China (English)

    周一阳

    2001-01-01

    用分子轨道近似推导了3d过渡金属离子在八面体晶体中轨道角动量和旋-轨耦合矩阵,同时得到了这些矩阵元与3d离子在纯晶体场近似下的矩阵之间的关系.通过以上矩阵元和关系可以很容易地计算3d离子在八面体晶体中的旋-轨、自旋-自旋和塞曼作用矩阵.%The matrices of angular momentum and spin-orbit coupling for 3dtransition-metal ions in octahetral symmetry are derived by an approximate molecular-orbital approach. The relationships of these matrices with those for 3d ions within pure crystal-field approximation are also obtained. From above matrices and relationships one can calculate easily the spin-orbit, spin-spin and Zeeman interaction matrices for 3d ions in octahetral symmetry.

  1. Plasmons in metallic monolayer and bilayer transition metal dichalcogenides

    DEFF Research Database (Denmark)

    Andersen, Kirsten; Thygesen, Kristian S.

    2013-01-01

    We study the collective electronic excitations in metallic single-layer and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers (below q≈0.02 Å−1), the plasmon dispersion follows the √q...

  2. Co-culture of 3D tumor spheroids with fibroblasts as a model for epithelial–mesenchymal transition in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sun-Ah, E-mail: j.sarah.k@gmail.com [Department of Biomedicine & Health Sciences, College of Medicine, The Catholic University of Korea, Seoul 137-701 (Korea, Republic of); Lee, Eun Kyung, E-mail: leeek@catholic.ac.kr [Department of Biochemistry, College of Medicine, The Catholic University of Korea, Seoul 137-701 (Korea, Republic of); Cancer Evolution Research Center, College of Medicine, The Catholic University of Korea, Seoul 137-701 (Korea, Republic of); Kuh, Hyo-Jeong, E-mail: hkuh@catholic.ac.kr [Department of Biomedicine & Health Sciences, College of Medicine, The Catholic University of Korea, Seoul 137-701 (Korea, Republic of); Cancer Evolution Research Center, College of Medicine, The Catholic University of Korea, Seoul 137-701 (Korea, Republic of)

    2015-07-15

    Epithelial–mesenchymal transition (EMT) acts as a facilitator of metastatic dissemination in the invasive margin of malignant tumors where active tumor–stromal crosstalks take place. Co-cultures of cancer cells with cancer-associated fibroblasts (CAFs) are often used as in vitro models of EMT. We established a tumor–fibroblast proximity co-culture using HT-29 tumor spheroids (TSs) with CCD-18co fibroblasts. When co-cultured with TSs, CCD-18co appeared activated, and proliferative activity as well as cell migration increased. Expression of fibronectin increased whereas laminin and type I collagen decreased in TSs co-cultured with fibroblasts compared to TSs alone, closely resembling the margin of in vivo xenograft tissue. Active TGFβ1 in culture media significantly increased in TS co-cultures but not in 2D co-cultures of cancer cells–fibroblasts, indicating that 3D context-associated factors from TSs may be crucial to crosstalks between cancer cells and fibroblasts. We also observed in TSs co-cultured with fibroblasts increased expression of α-SMA, EGFR and CTGF; reduced expression of membranous β-catenin and E-cadherin, together suggesting an EMT-like changes similar to a marginal region of xenograft tissue in vivo. Overall, our in vitro TS–fibroblast proximity co-culture mimics the EMT-state of the invasive margin of in vivo tumors in early metastasis. - Highlights: • An adjacent co-culture of tumor spheroids and fibroblasts is presented as EMT model. • Activation of fibroblasts and increased cell migration were shown in co-culture. • Expression of EMT-related factors in co-culture was similar to that in tumor tissue. • Crosstalk between spheroids and fibroblasts was demonstrated by secretome analysis.

  3. Transition metal catalysis in confined spaces.

    Science.gov (United States)

    Leenders, Stefan H A M; Gramage-Doria, Rafael; de Bruin, Bas; Reek, Joost N H

    2015-01-21

    Transition metal catalysis plays an important role in both industry and in academia where selectivity, activity and stability are crucial parameters to control. Next to changing the structure of the ligand, introducing a confined space as a second coordination sphere around a metal catalyst has recently been shown to be a viable method to induce new selectivity and activity in transition metal catalysis. In this review we focus on supramolecular strategies to encapsulate transition metal complexes with the aim of controlling the selectivity via the second coordination sphere. As we will discuss, catalyst confinement can result in selective processes that are impossible or difficult to achieve by traditional methods. We will describe the template-ligand approach as well as the host-guest approach to arrive at such supramolecular systems and discuss how the performance of the catalyst is enhanced by confining it in a molecular container.

  4. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p)3P2 - (5s4d)3D2 transition

    CERN Document Server

    Mickelson, P G; Anzel, P; DeSalvo, B J; Nagel, S B; Traverso, A J; Yan, M; Killian, T C

    2009-01-01

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p)3P2 - (5s4d)3D2 transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p)3P2 dark state are repumped back into the (5s2)1S0 ground state. Spectroscopy of 84Sr, 86Sr, 87Sr, and 88Sr improves the value of the (5s5p)3P2 - (5s4d)3D2 transition frequency for 88Sr and determines the isotope shifts for the transition.

  5. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p)3P2-(5s4d)3D2 transition

    Science.gov (United States)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Anzel, P.; De Salvo, B. J.; Nagel, S. B.; Traverso, A. J.; Yan, M.; Killian, T. C.

    2009-12-01

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p)3P2-(5s4d)3D2 transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p)3P2 dark state are repumped back into the (5s2)1S0 ground state. Spectroscopy of 84Sr, 86Sr, 87Sr and 88Sr improves the value of the (5s5p)3P2-(5s4d)3D2 transition frequency and determines the isotope shifts for the transition accurately enough to guide laser-cooling experiments with less abundant isotopes.

  6. Transition metal contacts to graphene

    Energy Technology Data Exchange (ETDEWEB)

    Politou, Maria, E-mail: Maria.Politou@imec.be; De Gendt, Stefan; Heyns, Marc [KU Leuven, 3001 Leuven (Belgium); imec, Kapeldreef 75, 3001 Leuven (Belgium); Asselberghs, Inge; Radu, Iuliana; Conard, Thierry; Richard, Olivier; Martens, Koen; Huyghebaert, Cedric; Tokei, Zsolt [imec, Kapeldreef 75, 3001 Leuven (Belgium); Lee, Chang Seung [SAIT, Samsung Electronics Co., Suwon 443-803 (Korea, Republic of); Sayan, Safak [imec, Kapeldreef 75, 3001 Leuven (Belgium); Intel Corporation, 2200 Mission College Blvd, Santa Clara, California 95054 (United States)

    2015-10-12

    Achieving low resistance contacts to graphene is a common concern for graphene device performance and hybrid graphene/metal interconnects. In this work, we have used the circular Transfer Length Method (cTLM) to electrically characterize Ag, Au, Ni, Ti, and Pd as contact metals to graphene. The consistency of the obtained results was verified with the characterization of up to 72 cTLM structures per metal. Within our study, the noble metals Au, Ag and Pd, which form a weaker bond with graphene, are shown to result in lower contact resistance (Rc) values compared to the more reactive Ni and Ti. X-ray Photo Electron Spectroscopy and Transmission Electron Microscopy characterization for the latter have shown the formation of Ti and Ni carbides. Graphene/Pd contacts show a distinct intermediate behavior. The weak carbide formation signature and the low Rc values measured agree with theoretical predictions of an intermediate state of weak chemisorption of Pd on graphene.

  7. Dodecanuclear 3d/4f-metal clusters with a 'Star of David' topology: single-molecule magnetism and magnetocaloric properties.

    Science.gov (United States)

    Alexandropoulos, Dimitris I; Cunha-Silva, Luís; Lorusso, Giulia; Evangelisti, Marco; Tang, Jinkui; Stamatatos, Theocharis C

    2016-01-28

    A family of interwoven molecular inorganic knots, shaped like the 'Star of David', was prepared by the employment of naphthalene-2,3-diol in 3d/4f-metal cluster chemistry; the isoskeletal dodecanuclear compounds exhibit slow relaxation of the magnetization and magnetocaloric properties, depending on the metal ion.

  8. 3D-HST Grism Spectroscopy of a Gravitationally Lensed, Low-metallicity Starburst Galaxy at z=1.847

    CERN Document Server

    Brammer, Gabriel B; Labbe, Ivo; da Cunha, Elisabete; Erb, Dawn K; Franx, Marijn; Fumagalli, Mattia; Lundgren, Britt; Marchesini, Danilo; Momcheva, Ivelina; Nelson, Erica; Patel, Shannon; Quadri, Ryan; Rix, Hans-Walter; Skelton, Rosalind E; Schmidt, Kasper B; van der Wel, Arjen; van Dokkum, Pieter G; Wake, David A; Whitaker, Katherine E

    2012-01-01

    We present Hubble Space Telescope (HST) imaging and spectroscopy of the gravitational lens SL2SJ02176-0513, a cusp arc at z=1.847. The UV continuum of the lensed galaxy is very blue, which is seemingly at odds with its redder optical colors. The 3D-HST WFC3/G141 near-infrared spectrum of the lens reveals the source of this discrepancy to be extremely strong [OIII]5007 and H-beta emission lines with rest-frame equivalent widths of 2000 +/- 100 and 520 +/- 40 Angstroms, respectively. The source has a stellar mass ~10^8 Msun, sSFR\\sim100/Gyr, and detection of [OIII]4363 yields a metallicity of 12 + log(O/H) = 7.5 +/- 0.2. We identify local blue compact dwarf analogs to SL2SJ02176-0513, which are among the most metal-poor galaxies in the SDSS. The local analogs resemble the lensed galaxy in many ways, including UV/optical SED, spatial morphology and emission line equivalent widths and ratios. Common to SL2SJ02176-0513 and its local counterparts is an upturn at mid-IR wavelengths likely arising from hot dust heate...

  9. Microwave-assisted synthesis of transition metal phosphide

    Science.gov (United States)

    Viswanathan, Tito

    2014-12-30

    A method of synthesizing transition metal phosphide. In one embodiment, the method has the steps of preparing a transition metal lignosulfonate, mixing the transition metal lignosulfonate with phosphoric acid to form a mixture, and subjecting the mixture to a microwave radiation for a duration of time effective to obtain a transition metal phosphide.

  10. Metal complexes as antibacterial agents: Synthesis, characterization and antibacterial activity of some 3d metal complexes of sulphadimidine

    Directory of Open Access Journals (Sweden)

    Adedibu Clement Tella

    2010-06-01

    Full Text Available Metal complexes of Sulphadimidine(SAD were synthesized.The complexes were formulated as [Co(SAD2Cl2], [Cu(SAD2 (H2O2], [Ni (SAD2 Cl2 H2O], [Cd (SAD2 Br2], [Fe (SAD3](H­2O­3 and [Mn (SAD2Cl2] characterized by elemental Analysis, conductivity, IR , UV-Vis, Magnet moment and 1H-NMR and Mass spectroscopies. Co(II, Mn (II,  and Ni(II sulphadimidine complexes consist of metal ion which coordinates through amino nitrogen of the terminal NH2 group and oxygen of sulfonamidic group of the two molecules of sulphadimidine ligand and two halide ions to form octahedral structure while Cd(II coordinates with sulphadimidine through amino nitrogen of the terminal NH2 group with two bromine ions to complete tetrahedral structure. In Cu(II sulphadimidine complex, copper ion coordinates through both pyrimidinic nitrogen (heterocyclic nitrogen and sulfonamidic nitrogen of the two molecules of sulphadimidine. Fe(III coordinates to three molecules of sulphadimidine through heterocyclic nitrogen (pyrimidinic nitrogen and sulfonamidic nitrogen,with three molecules of water outside the coordination sphere. Both Fe(III and Cu(II complexes exhibit octahedral geometry. The antibacterial activity of the complexes and the ligands was investigated against Esherichia coli,  Staphylococcus aureus and Klebsiella pneumonia .  The data obtained revealed that the complexes showed greater activity against the three micro-organisms when compared to parent compound. Stability constant of the complexes were evaluated for the metal salts, the order of stability constant b was found to be Cu (II > Fe (III >Ni(II> Co (II > Cd (II.The values of stability constant (b was found to be log 6.31, 5.93, 5.29, 4.63 and 3.92, respectively. The stability constant data revealed that this ligand may be used as antidote or chelating agent for medical treatment of metals overload or poisoning.

  11. Efficient photocarrier injection in a transition metal oxide heterostructure

    CERN Document Server

    Muraoka, Y; Ueda, Y; Hiroi, Z

    2002-01-01

    An efficient method for doping a transition metal oxide (TMO) with hole carriers is presented: photocarrier injection (PCI) in an oxide heterostructure. It is shown that an insulating vanadium dioxide (VO sub 2) film is rendered metallic under light irradiation by PCI from an n-type titanium dioxide (TiO sub 2) substrate doped with Nb. Consequently, a large photoconductivity, which is exceptional for TMOs, is found in the VO sub 2 /TiO sub 2 :Nb heterostructure. We propose an electronic band structure where photoinduced holes created in TiO sub 2 :Nb can be transferred into the filled V 3d band via the low-lying O 2p band of VO sub 2. (letter to the editor)

  12. 3d/4f Metal Complexes of Phenolic Oximes New Binding Sites on Anderson Polyoxometalates Metal Complexes of the New THAME Ligand

    DEFF Research Database (Denmark)

    Sethi, Waqas

    to be coordinatedto SMMs as well as onto other transition metal complexes, via different synthetic strategies. These synthetic routes did not result in the crystallisation of any new compounds. A new hexadentate ligand tris(((2-hydroxyethyl)-amino)methyl)ethane (THAME) was synthesised and characterised. THAME...

  13. Alkane Soluble Transition Metal Complexes.

    Science.gov (United States)

    1983-10-01

    and decomposition of any intermediate, complexes. Cloro - L~r. spectra were recorded in the range 4 000-200 cm𔃻 form solutions of the phosphine PAr5...netathesis quickly showed that the lo~o-complez Is less stable than its cloro -malogue. A detailed Investigatiom of the preparation, charecterlstion and...solvent extraction of products that are believed to be a mixture of several metals, as stationary phases in gas chromatography. isomers of the ortho

  14. Cascade morphology transition in bcc metals.

    Science.gov (United States)

    Setyawan, Wahyu; Selby, Aaron P; Juslin, Niklas; Stoller, Roger E; Wirth, Brian D; Kurtz, Richard J

    2015-06-10

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (N(F) ~ E(MD)(b)). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, μ, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of μ as a function of displacement threshold energy, E(d), is presented for bcc metals.

  15. Spin-exchange interaction between transition metals and metalloids in soft-ferromagnetic metallic glasses

    Science.gov (United States)

    Das, Santanu; Choudhary, Kamal; Chernatynskiy, Aleksandr; Choi Yim, Haein; Bandyopadhyay, Asis K.; Mukherjee, Sundeep

    2016-06-01

    High-performance magnetic materials have immense industrial and scientific importance in wide-ranging electronic, electromechanical, and medical device technologies. Metallic glasses with a fully amorphous structure are particularly suited for advanced soft-magnetic applications. However, fundamental scientific understanding is lacking for the spin-exchange interaction between metal and metalloid atoms, which typically constitute a metallic glass. Using an integrated experimental and molecular dynamics approach, we demonstrate the mechanism of electron interaction between transition metals and metalloids. Spin-exchange interactions were investigated for a Fe-Co metallic glass system of composition [(Co1-x Fe x )0.75B0.2Si0.05]96Cr4. The saturation magnetization increased with higher Fe concentration, but the trend significantly deviated from simple rule of mixtures. Ab initio molecular dynamics simulation was used to identify the ferromagnetic/anti-ferromagnetic interaction between the transition metals and metalloids. The overlapping band-structure and density of states represent ‘Stoner type’ magnetization for the amorphous alloys in contrast to ‘Heisenberg type’ in crystalline iron. The enhancement of magnetization by increasing iron was attributed to the interaction between Fe 3d and B 2p bands, which was further validated by valence-band study.

  16. BRIEF COMMUNICATIONS: Parametric noise in a nonlinear frequency up-converter of infrared signals by two-photon pumping of 3S-3D and 3S-5S transitions in sodium vapor

    Science.gov (United States)

    Galaĭchuk, Yu A.; Kudryashov, V. A.; Strizhevskiĭ, V. L.; Fontaniĭ, V. A.; Yashkir, Yu N.

    1985-07-01

    A systematic analysis was made of the spectral characteristics of resonance four-photon parametric conversion of infrared radiation as a result of two-photon resonance pumping of the 3S-3D and 3S-5S transitions in sodium and the influence of these characteristics on the threshold sensitivity of a parametric conversion detector was investigated. An experimental study was made of the characteristics of the noise radiation generated as a result of hyperparametric scattering. The results obtained can be used to select the optimal parameters of high-sensitivity detectors of weak infrared signals by parametric conversion in alkali metal vapors.

  17. Synthesis and Exploratory Catalysis of 3d Metals: Group-Transfer Reactions, and the Activation and Functionalization of Small Molecules Including Greenhouse Gases

    Energy Technology Data Exchange (ETDEWEB)

    Mindiola, Daniel J.

    2014-05-07

    Our work over the past three years has resulted in the development of electron rich and low-coordinate vanadium fragments, molecular nitrides of vanadium and parent imide systems of titanium, and the synthesis of phosphorus containing molecules of the 3d transition metal series. Likewise, with financial support from BES Division in DOE (DE-FG02-07ER15893), we now completed the full characterization of the first single molecular magnet (SMM) of Fe(III). We demonstrated that this monomeric form of Fe(III) has an unusual slow relaxation of the magnetization under zero applied field. To make matters more interesting, this system also undergoes a rare example of an intermediate to high-spin transition (an S = 3/2 to S = 5/2 transition). In 2010 we reported the synthesis of the first neutral and low-coordinate vanadium complexes having the terminal nitride functionality. We have now completed a full study to understand formation of the nitride ligand from the metastable azide precursor, and have also explored the reactivity of the nitride ligand in the context of incomplete and complete N-atom transfer. During the 2010-2013 period we also discovered a facile approach to assemble low-coordinate and low-valent vanadium(II) complexes and exploit their multielectron chemistry ranging from 1-3 electrons. Consequently, we can now access 3d ligand frameworks such as cyclo-P3 (and its corresponding radical anion), nitride radical anions and cations, low-coordinate vanadium oxo’s, and the first example of a vanadium thionitrosyl complex. A cis-divacant iron(IV) imido having some ligand centered radical has been also discovered, and we are in the process of elucidating its electronic structure (in particular the sign of zero field splitting and the origin of its magnitude), bonding and reactivity. We have also revisited some paramagnetic and classic metallocene compounds with S >1/2 ground states in order to understand their reactivity patterns and electronic structure. Lastly

  18. A full 3D model of fluid flow and heat transfer in an E.B. heated liquid metal bath

    Science.gov (United States)

    Matveichev, A.; Jardy, A.; Bellot, J. P.

    2016-07-01

    In order to study the dissolution of exogeneous inclusions in the liquid metal during processing of titanium alloys, a series of dipping experiments has been performed in an Electron Beam Melting laboratory furnace. Precise determination of the dissolution kinetics requires knowing and mastering the exact thermohydrodynamic behavior of the melt pool, which implies full 3D modeling of the process. To achieve this goal, one needs to describe momentum and heat transfer, phase change, as well as the development of flow turbulence in the liquid. EB power input, thermal radiation, heat loss through the cooling circuit, surface tension effects (i.e. Marangoni-induced flow) must also be addressed in the model. Therefore a new solver dealing with all these phenomena was implemented within OpenFOAM platform. Numerical results were compared with experimental data from actual Ti melting, showing a pretty good agreement. In the second stage, the immersion of a refractory sample rod in the liquid pool was simulated. Results of the simulations showed that the introduction of the sample slightly disturbs the flow field inside the bath. The amount of such disturbance depends on the exact location of the dipping.

  19. Fiber-to-Waveguide and 3D Chip-to-Chip Light Coupling Based on Bent Metal-Clad Waveguides

    CERN Document Server

    Lu, Zhaolin; Shi, Kaifeng

    2016-01-01

    Efficient fiber-to-waveguide light coupling has been a key issue in integrated photonics for many years. The main challenge lies in the huge mode mismatch between an optical fiber and a single mode waveguide. Herein, we present a novel fiber-to-waveguide coupler, named "L-coupler", through which the light fed from the top of a chip can bend 90{\\deg} with low reflection and is then efficiently coupled into an on-chip Si waveguide within a short propagation distance (<20{\\mu}m). The key element is a bent metal-clad waveguide with a big matched input port. According to our finite-difference time-domain (FDTD) simulation, the coupling efficiency is over 80% within a broad range of working wavelengths in the near-infrared regime for a transverse electric input Gaussian wave. The coupler is polarization-dependent, with very low coupling efficiency (6%-9%) for transverse magnetic waves. The coupler can also be used for three-dimensional (3D) chip-to-chip optical interconnection by efficiently coupling light into ...

  20. 3D Plasmonic Ensembles of Graphene Oxide and Nobel Metal Nanoparticles with Ultrahigh SERS Activity and Sensitivity

    Directory of Open Access Journals (Sweden)

    Jing Lin

    2016-01-01

    Full Text Available We describe a comparison study on 3D ensembles of graphene oxide (GO and metal nanoparticles (silver nanoparticles (AgNPs, gold nanoparticles (GNPs, and gold nanorods (GNRs for surface-enhanced Raman scattering (SERS application. For the first time, GNRs were successfully assembled on the surfaces of GO by means of electrostatic interactions without adding any surfactant. The SERS properties of GO/AgNPs, GO/GNPs, and GO/GNRs were compared using 2-mercaptopyridine (2-Mpy as probing molecule. We found that GO/AgNPs and GO/GNPs substrates are not suitable for detecting 2-Mpy due to the very strong π-π stacking interaction between the 2-Mpy molecules and sp2 carbon structure of GO. Conversely, the GO/GNRs substrates show ultrahigh SERS activity and sensitivity of 2-Mpy with the detection limit as low as ~10-15 M, which is ~2-3 orders of magnitude higher than that of the corresponding GNRs.

  1. Magnetic Behavior of Some Rare-Earth Transition-Metal Perovskite Oxide Systems

    Institute of Scientific and Technical Information of China (English)

    Kenji Yoshii; Akio Nakamura; Masaichiro Mizumaki; Naoshi Ikeda; Jun'ichiro Mizuki

    2004-01-01

    Magnetic properties were investigated for the rare-earth 3d-transition metal oxides with the perovskite structure. Intriguing magnetic phenomena were reviewed for a few systems:magnetization peak effect in the titanates, magnetization reversal in the chromites and metallic ferromagnetism in the cobaltites. The results suggest an important role of the rare-earth ions for the magnetic properties of such complex oxides.

  2. An in-depth spectroscopic examination of molecular bands from 3D hydrodynamical model atmospheres I. Formation of the G-band in metal-poor dwarf stars

    CERN Document Server

    Gallagher, A J; Bonifacio, P; Ludwig, H -G; Steffen, M; Spite, M

    2016-01-01

    Recent developments in the three-dimensional (3D) spectral synthesis code Linfor3D have meant that, for the first time, large spectral wavelength regions, such as molecular bands, can be synthesised with it in a short amount of time. A detailed spectral analysis of the synthetic G-band for several dwarf turn-off-type 3D atmospheres (5850 <= T_eff [K] <= 6550, 4.0 <= log g <= 4.5, -3.0 <= [Fe/H] <= -1.0) was conducted, under the assumption of local thermodynamic equilibrium. We also examine carbon and oxygen molecule formation at various metallicity regimes and discuss the impact it has on the G-band. Using a qualitative approach, we describe the different behaviours between the 3D atmospheres and the traditional one-dimensional (1D) atmospheres and how the different physics involved inevitably leads to abundance corrections, which differ over varying metallicities. Spectra computed in 1D were fit to every 3D spectrum to determine the 3D abundance correction. Early analysis revealed that the ...

  3. Transition metal-catalyzed functionalization of pyrazines

    NARCIS (Netherlands)

    Nikishkin, Nicolai I.; Huskens, Jurriaan; Verboom, Willem

    2013-01-01

    Transition metal-catalyzed reactions are generally used for carbon–carbon bond formation on pyrazines and include, but are not limited to, classical palladium-catalyzed reactions like Sonogashira, Heck, Suzuki, and Stille reactions. Also a few examples of carbon–heteroatom bond formation in pyrazine

  4. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    DEFF Research Database (Denmark)

    Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes

    2009-01-01

    We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition...

  5. Fluid metals the liquid-vapor transition of metals

    CERN Document Server

    Hensel, Friedrich

    2014-01-01

    This is a long-needed general introduction to the physics and chemistry of the liquid-vapor phase transition of metals. Physicists and physical chemists have made great strides understanding the basic principles involved, and engineers have discovered a wide variety of new uses for fluid metals. Yet there has been no book that brings together the latest ideas and findings in the field or that bridges the conceptual gap between the condensed-matter physics relevant to a dense metallic liquid and the molecular chemistry relevant to a dilute atomic vapor. Friedrich Hensel and William Warren seek

  6. Mesoporous Transition Metal Oxides for Supercapacitors

    Science.gov (United States)

    Wang, Yan; Guo, Jin; Wang, Tingfeng; Shao, Junfeng; Wang, Dong; Yang, Ying-Wei

    2015-01-01

    Recently, transition metal oxides, such as ruthenium oxide (RuO2), manganese dioxide (MnO2), nickel oxides (NiO) and cobalt oxide (Co3O4), have been widely investigated as electrode materials for pseudo-capacitors. In particular, these metal oxides with mesoporous structures have become very hot nanomaterials in the field of supercapacitors owing to their large specific surface areas and suitable pore size distributions. The high specific capacities of these mesoporous metal oxides are resulted from the effective contacts between electrode materials and electrolytes as well as fast transportation of ions and electrons in the bulk of electrode and at the interface of electrode and electrolyte. During the past decade, many achievements on mesoporous transition metal oxides have been made. In this mini-review, we select several typical nanomaterials, such as RuO2, MnO2, NiO, Co3O4 and nickel cobaltite (NiCo2O4), and briefly summarize the recent research progress of these mesoporous transition metal oxides-based electrodes in the field of supercapacitors.

  7. Mesoporous Transition Metal Oxides for Supercapacitors

    Directory of Open Access Journals (Sweden)

    Yan Wang

    2015-10-01

    Full Text Available Recently, transition metal oxides, such as ruthenium oxide (RuO2, manganese dioxide (MnO2, nickel oxides (NiO and cobalt oxide (Co3O4, have been widely investigated as electrode materials for pseudo-capacitors. In particular, these metal oxides with mesoporous structures have become very hot nanomaterials in the field of supercapacitors owing to their large specific surface areas and suitable pore size distributions. The high specific capacities of these mesoporous metal oxides are resulted from the effective contacts between electrode materials and electrolytes as well as fast transportation of ions and electrons in the bulk of electrode and at the interface of electrode and electrolyte. During the past decade, many achievements on mesoporous transition metal oxides have been made. In this mini-review, we select several typical nanomaterials, such as RuO2, MnO2, NiO, Co3O4 and nickel cobaltite (NiCo2O4, and briefly summarize the recent research progress of these mesoporous transition metal oxides-based electrodes in the field of supercapacitors.

  8. Transition metal based borohydrides for hydrogen storage

    Science.gov (United States)

    Jayanthi, Chakram; Liu, Jianjun; Wei, Suhuai; Zhao, Yufeng

    2010-03-01

    Using ab-initio studies based on the density-functional theory, we have calculated binding energies per hydrogen molecule for decomposition reactions of transition metal borohydrides MHxB12H12 to MB12 structures, where M corresponds to Sc, Ti, or V. Depending on the valence of the transition metal, x can be 1, 2, or 3. Crystal structures considered for MB12 included both hypothetical and those found in the international crystallographic structural database. On the other hand, the crystal structure considered for MHxB12H12 belongs to C2/c (space group 15) structure as reported in a previous study [V. Ozolins et al. JACS, 131, 230 (2009)]. Among the structures investigated, Titanium-based metal borohydride structure has the lowest binding energy per hydrogen molecule relative to the cubic TiB12 structure (˜0.37 eV/H2). Our finding should be contrasted with the binding energy/H2 for simple metal based borohydrides (e.g., CaB12H12 ), which has a value of ˜ 1.5 eV/H2, suggesting that transition metals play a significant role in lowering the H2 binding energy in borohydrides.

  9. 3D printing of soft and wet systems benefit from hard-to-soft transition of transparent shape memory gels (presentation video)

    Science.gov (United States)

    Furukawa, Hidemitsu; Gong, Jin; Makino, Masato; Kabir, Md. Hasnat

    2014-04-01

    Recently we successfully developed novel transparent shape memory gels. The SMG memorize their original shapes during the gelation process. In the room temperature, the SMG are elastic and show plasticity (yielding) under deformation. However when heated above about 50˚C, the SMG induce hard-to-soft transition and go back to their original shapes automatically. We focus on new soft and wet systems made of the SMG by 3-D printing technology.

  10. The essential role of spin-memory loss at 3d/5d metallic interfaces in spin pumping

    Science.gov (United States)

    Jaffres, Henri

    2015-03-01

    I will present a review of experiments and theory of spin-pumping in Co/(Cu)/Pt 3d/5d metallic systems in the ferromagnetic resonance (FMR) regime of spin injection. By combining i) FMR analyses of the resonance linewidth of the Co spectra in contact with the Pt (or Cu/Pt) reservoir and ii) detection of the inverse spin-hall effect signal vs. Pt thickness, we were able to evidence two different lengthscales for the spin-current profile generated or absorbed at the interfaces. The first lenghscale, extracted from FMR analyses and of the order of 2 nm, represents a typical interface length characteristic of a spin memory loss at the Co/Pt and Co/Cu/Pt interfaces. This represent a typical region of spin-current dissipation by which almost 60-70 % of the total current generated is lost before conversion in bulk Pt. The second lengthscale, roughly equal to 3.4 nm, like determined by Inverse Spin Hall Effect (ISHE) transverse voltage measurement, is more characteristic of the spin-diffusion length of the bulk Pt that governs a part of the spin-to-charge conversion efficiency by ISHE. After careful analyses, we determined a spin-hall angle of 5.6 % for Pt and an intrinsic spin hall conductivity of 3200 (Ohm.cm)-1 for our corresponding Pt resistivity. In the end, I will focus on the physical description of our experiments within a derived Valet-Fert model describing the spin transport/relaxation in a diffusive approach and using relevant boundary conditions for spin-pumping (constant spin accumulation in the ferromagnet). The origin of the spin-memory loss and spin-current discontinuity, also proposed in a very recent work, will be explained in terms of atomic intermixing at interfaces or possible Rashba-split states at Co/Pt interfaces.

  11. Magnetoelectric and multiferroic properties in layered 3D transition metal oxides

    Science.gov (United States)

    Hwang, Jungmin

    Functional ferroelectric and magnetic materials have played an important role of modern technology in the sensor or storage device industries. Ferroelectricity and ferromagnetism emerge from different origins. However, it is discovered that these two seemingly unrelated phenomena can actually coexist in materials called multiferroics. Since current trends toward device miniaturization have increased interests in combining electronic and magnetic properies into multifunctional materials, multiferroics have attracted great attention. Ferromagnetic ferroelectric multiferroics are especially fascinating not only because they have both ferroic properties, but also because of the magnetoelectric coupling which leads the interaction between the magnetic and electric polarization. Recent theoretical breakthroughs in understanding the coexistence of magnetic and electrical ordering have regenerated a great interests in research of such magnetoelectric multiferroics. The long-sought control of electric polarization by magnetic fields was recently discovered in 'frustrated magnets', for example the perovskites RMnO3, RMn 2O5 (R: rare earth elements), Ni3V 2O8, delafossite CuFeO2, spinel CoCr2O 4, MnWO4, etc. In this dissertation, I have explored several magnetoelectric materials and multiferroics, which show significant magnetoelectric interactions between electric and magnetic orderings. The objects of my projects are focused on understanding the origins of such magnetoelectric couplings and establishing the magnetic/electric phase diagrams and the spin structures. I believe that my works would help to understand the mechanisms of magnetoelectric effects and multiferroics.

  12. Solving the problem of structure determination in 3d transition metal based Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Balke, Benjamin; Fecher, Gerhard H.; Blum, Christian; Basit, Lubna; Felser, Claudia [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz (Germany)

    2008-07-01

    This work reports on the structural investigation of Fe-containing, Co{sub 2}-based Heusler compounds (Co{sub 2}FeZ with Z=Al, Si, Ga, Ge) using anomalous X-ray diffraction (XRD) and extended X-ray absorption fine structure spectroscopy (EXAFS). Using XRD, it was shown that Co{sub 2}FeAl crystallizes in the B2 structure whereas Co{sub 2}FeSi crystallizes in the L2{sub 1} structure. For compounds containing Ga or Ge, the XRD technique with regular laboratory sources for excitation can not be used easily to distinguish the two structures. For this reason, EXAFS was used to elucidate the structure of these two compounds. The absorption experiments close to the K-edges of Co, Fe, Ga, and Ge indicated that both compounds crystallize in the L2{sub 1} structure. Exciting the XRD at the K-edges of Co and Fe leads to anomalous X-ray scattering. The dependence of the scattering parameters on the energy close to the absorption edges was used to identify the L2{sub 1} structure of the Ga and Ge containing compounds unambiguously. The applicability of the techniques on nano-scaled materials is demonstrated for the example of Co{sub 2}FeGa nano-particles with sizes of below 25 nm.

  13. Precise ab initio calculations of the 3d transition-metal clusters: Sc2

    Directory of Open Access Journals (Sweden)

    Ilya G. Kaplan

    2011-06-01

    Full Text Available The ground 5Σu− state of Sc2 was studied by the valence multireference configuration interaction method with single and double excitations plus Davidson correction (MRCISD(+Q at the complete basis set limit. The calculations were made under C2v symmetry restrictions, which allowed us to obtain at the dissociation limit the Sc atoms in different states (in all previous studies of Sc2 the D2h symmetry group was employed. From the Mulliken population analysis and energy calculations follows that in the ground state Sc2 dissociates in one Sc in the ground state and the other in the second excited quartet state, 4Fu. The corrected parameters of the ground potential curve are the following: Re = 5.2 bohr, De = 50.37 kcal/mol, and ωe = 234.5 cm-1. The dissociation energy in respect to the dissociation on two Sc in the ground states was estimated as De = 9.98 kcal/mol.

  14. Spin doping using transition metal phthalocyanine molecules

    Science.gov (United States)

    Atxabal, A.; Ribeiro, M.; Parui, S.; Urreta, L.; Sagasta, E.; Sun, X.; Llopis, R.; Casanova, F.; Hueso, L. E.

    2016-12-01

    Molecular spins have become key enablers for exploring magnetic interactions, quantum information processes and many-body effects in metals. Metal-organic molecules, in particular, let the spin state of the core metal ion to be modified according to its organic environment, allowing localized magnetic moments to emerge as functional entities with radically different properties from its simple atomic counterparts. Here, using and preserving the integrity of transition metal phthalocyanine high-spin complexes, we demonstrate the magnetic doping of gold thin films, effectively creating a new ground state. We demonstrate it by electrical transport measurements that are sensitive to the scattering of itinerant electrons with magnetic impurities, such as Kondo effect and weak antilocalization. Our work expands in a simple and powerful way the classes of materials that can be used as magnetic dopants, opening a new channel to couple the wide range of molecular properties with spin phenomena at a functional scale.

  15. Magnetism in a number of Metal Organic Frameworks (MOFs) with 1D and 3D characteristics: An experimental and analytical study

    Science.gov (United States)

    Hamida, Youcef

    Metal Organic Frameworks (MOFs) exhibit many excellent physical properties including magnetic properties for potential applications in devices. More importantly for the subject of this thesis, MOFs are ideal for the realization of low dimensional magnetism because of the large selection of ligands connecting magnetic centers in making the framework. The materials studied in this thesis include ten magnetic MOFs of the form M(L1)(L2) [M = Cu, Ni, Co, Fe, Mn; L1 = NDC, bpdc, BDC, BODC, N3; L2 = DMF, H2O, TED, bpy]. Polycrystalline powder samples as well as single crystal samples were synthesized. Their crystal structures were determined, and their magnetic and thermodynamic properties were measured and analyzed. Eight of these materials were characterized as 1D magnets and two as 3D magnets. In the 1D case it is found that above Tm [the temperature at which the magnetic susceptibility chi(T) has a peak] the magnetic behavior of MOFs (S ≥ 1) can be well described with the Classical Fisher Model (CFM). Near and below TC the spins take a more definite orientation than allowed for in the CFM and hence the Ising Model (IM) was used for fitting. Both CFM and IM yield fairly consistent intrachain couplings ( J) when applied in their appropriate temperature region. To estimate the interchain exchange (J'), the susceptibility for a magnetic chain in the mean field of neighboring chains is used. In all cases, as expected, the ratio of J to J' was less than 10%. The special case of Cu(N3)2bpy ( S = ½) was analyzed with the spin ½ IM. Although the specific heat data (Ctotal) for most of the 1D MOFs showed no clear phase transition, a low temperature fit to the electron-phonon specific heats yielded apparent heavy fermion-like gamma values on the order of several hundred mJ/mol K2. The lattice specific heat (Clattice) was estimated using a Debye-Einstein hybrid model. Subtracting Clattice from Ctotal, magnetic specific heat ( CM) with a broad peak characteristic of low

  16. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    Science.gov (United States)

    Amarsi, A. M.; Lind, K.; Asplund, M.; Barklem, P. S.; Collet, R.

    2016-12-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic STAGGER model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe I/Fe II excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is overestimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmospheres; these differences go in the same direction as the non-LTE effects themselves. We make available grids of departure coefficients, equivalent widths and abundance corrections, calculated on 1D MARCS model atmospheres and horizontally and temporally averaged 3D STAGGER model atmospheres.

  17. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    Science.gov (United States)

    Amarsi, A. M.; Lind, K.; Asplund, M.; Barklem, P. S.; Collet, R.

    2016-08-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic STAGGER model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe I/Fe II excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is overestimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmospheres; these differences go in the same direction as the non-LTE effects themselves.We make available grids of departure coefficients, equivalent widths and abundance corrections, calculated on 1D MARCS model atmospheres and horizontally- and temporally-averaged 3D STAGGER model atmospheres.

  18. Insulator to Metal Transition in Fluid Hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Hood, R Q; Galli, G

    2003-06-15

    The authors have investigated the insulator to metal transition (ITM) in fluid hydrogen using first principles simulations. Both density functional and quantum Monte Carlo calculations show that the electronic energy gap of the liquid vanishes at about 9 fold compression and 3000 K. At these conditions the computed conductivity values are characteristic of a poor metal. These findings are consistent with those of recent shock wave experiments but the computed conductivity is larger than the measured value. From the ab-initio results they conclude that the ITM is driven by molecular dissociation rather than disorder and that both temperature and pressure play a key role in determining structural changes in the fluid.

  19. Thermo-mechanical Characterization of Metal/Polymer Composite Filaments and Printing Parameter Study for Fused Deposition Modeling in the 3D Printing Process

    Science.gov (United States)

    Hwang, Seyeon; Reyes, Edgar I.; Moon, Kyoung-sik; Rumpf, Raymond C.; Kim, Nam Soo

    2015-03-01

    New metal/polymer composite filaments for fused deposition modeling (FDM) processes were developed in order to observe the thermo-mechanical properties of the new filaments. The acrylonitrile butadiene styrene (ABS) thermoplastic was mixed with copper and iron particles. The percent loading of the metal powder was varied to confirm the effects of metal particles on the thermo-mechanical properties of the filament, such as tensile strength and thermal conductivity. The printing parameters such as temperature and fill density were also varied to see the effects of the parameters on the tensile strength of the final product which was made with the FDM process. As a result of this study, it was confirmed that the tensile strength of the composites is decreased by increasing the loading of metal particles. Additionally, the thermal conductivity of the metal/polymer composite filament was improved by increasing the metal content. It is believed that the metal/polymer filament could be used to print metal and large-scale 3-dimensional (3D) structures without any distortion by the thermal expansion of thermoplastics. The material could also be used in 3D printed circuits and electromagnetic structures for shielding and other applications.

  20. (Electronic structure and reactivities of transition metal clusters)

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  1. Lattice Location of Transition Metals in Semiconductors

    CERN Multimedia

    2002-01-01

    %IS366 %title\\\\ \\\\Transition metals (TMs) in semiconductors have been the subject of considerable research for nearly 40 years. This is due both to their role as important model impurities for deep centers in semiconductors, and to their technological impact as widespread contaminants in Si processing, where the miniaturization of devices requires to keep their sheet concentration below 10$^{10}$ cm$^{-2}$. As a consequence of the low TM solubility, conventional ion beam methods for direct lattice location have failed completely in identifying the lattice sites of isolated transition metals. Although electron paramagnetic resonance (EPR) has yielded valuable information on a variety of TM centers, it has been unable to detect certain defects considered by theory, e.g., isolated interstitial or substitutional Cu in Si. The proposed identity of other EPR centers such as substitutional Fe in Si, still needs confirmation by additional experimental methods. As a consequence, the knowledge on the structural propert...

  2. Reduced serum content and increased matrix stiffness promote the cardiac myofibroblast transition in 3D collagen matrices.

    Science.gov (United States)

    Galie, Peter A.; Westfall, Margaret V.; Stegemann, Jan P.

    2011-01-01

    Introduction The fibroblast-myofibroblast transition is an important event in the development of cardiac fibrosis and scar formation initiated after myocardial ischemia. The goals of the present study were to better understand the contribution of environmental factors to this transition and determine whether myofibroblasts provide equally important feedback to the surrounding environment. Methods The influence of matrix stiffness and serum concentration on the myofibroblast transition was assessed by measuring message levels of a panel of cardiac fibroblast phenotype markers using quantitative rtPCR. Cell-mediated gel compaction measured the influence of environmental factors on cardiac fibroblast contractility. Immunohistochemistry characterized α-SMA expression and cell morphology, while static and dynamic compression testing evaluated the effect of the cell response on the mechanical properties of the cell-seeded collagen hydrogels. Results Both reduced serum content and increased matrix stiffness contributed to the myofibroblast transition, as indicated by contractile compaction of the gels, increased message levels of col3α1 and α-SMA, and a less stellate morphology. However, the effects of serum and matrix stiffness were not additive. Mechanical testing indicated the cell-seeded gels became less viscoelastic with time, and that reduced serum content also increased the initial elastic properties of the gel. Conclusions The results suggest that reduced serum and increased matrix stiffness promote the myofibroblast phenotype in the myocardium. This transition both enhances and is promoted by matrix stiffness, indicating the presence of positive feedback that may contribute to the pathogenesis of cardiac fibrosis. Summary Lower serum content and increased matrix stiffness accelerated the transition of cardiac fibroblasts seeded in collagen hydrogels to a myofibroblast phenotype, though their effects were not additive. Reduced serum also affected mechanical

  3. Thermodynamic Hydricity of Transition Metal Hydrides.

    Science.gov (United States)

    Wiedner, Eric S; Chambers, Matthew B; Pitman, Catherine L; Bullock, R Morris; Miller, Alexander J M; Appel, Aaron M

    2016-08-10

    Transition metal hydrides play a critical role in stoichiometric and catalytic transformations. Knowledge of free energies for cleaving metal hydride bonds enables the prediction of chemical reactivity, such as for the bond-forming and bond-breaking events that occur in a catalytic reaction. Thermodynamic hydricity is the free energy required to cleave an M-H bond to generate a hydride ion (H(-)). Three primary methods have been developed for hydricity determination: the hydride transfer method establishes hydride transfer equilibrium with a hydride donor/acceptor pair of known hydricity, the H2 heterolysis method involves measuring the equilibrium of heterolytic cleavage of H2 in the presence of a base, and the potential-pKa method considers stepwise transfer of a proton and two electrons to give a net hydride transfer. Using these methods, over 100 thermodynamic hydricity values for transition metal hydrides have been determined in acetonitrile or water. In acetonitrile, the hydricity of metal hydrides spans a range of more than 50 kcal/mol. Methods for using hydricity values to predict chemical reactivity are also discussed, including organic transformations, the reduction of CO2, and the production and oxidation of hydrogen.

  4. Defect-Tolerant Monolayer Transition Metal Dichalcogenides

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Rasmussen, Filip Anselm; Kuhar, Korina;

    2016-01-01

    -principles investigation of defect tolerance in 29 monolayer transition metal dichalcogenides (TMDs) of interest for nanoscale optoelectronics. We find that the TMDs based on group VI and X metals form deep gap states upon creation of a chalcogen (S, Se, Te) vacancy, while the TMDs based on group IV metals form only...... shallow defect levels and are thus predicted to be defect-tolerant. Interestingly, all the defect sensitive TMDs have valence and conduction bands with a very similar orbital composition. This indicates a bonding/antibonding nature of the gap, which in turn suggests that dangling bonds will fall inside...... the gap. These ideas are made quantitative by introducing a descriptor that measures the degree of similarity of the conduction and valence band manifolds. Finally, the study is generalized to nonpolar nanoribbons of the TMDs where we find that only the defect sensitive materials form edge states within...

  5. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  6. Spinning around in Transition-Metal Chemistry.

    Science.gov (United States)

    Swart, Marcel; Gruden, Maja

    2016-12-20

    The great diversity and richness of transition metal chemistry, such as the features of an open d-shell, opened a way to numerous areas of scientific research and technological applications. Depending on the nature of the metal and its environment, there are often several energetically accessible spin states, and the progress in accurate theoretical treatment of this complicated phenomenon is presented in this Account. The spin state energetics of a transition metal complex can be predicted theoretically on the basis of density functional theory (DFT) or wave function based methodology, where DFT has advantages since it can be applied routinely to medium-to-large-sized molecules and spin-state consistent density functionals are now available. Additional factors such as the effect of the basis set, thermochemical contributions, solvation, relativity, and dispersion, have been investigated by many researchers, but challenges in unambiguous assignment of spin states still remain. The first DFT studies showed intrinsic spin-state preferences of hybrid functionals for high spin and early generalized gradient approximation functionals for low spin. Progress in the development of density functional approximations (DFAs) then led to a class of specially designed DFAs, such as OPBE, SSB-D, and S12g, and brought a very intriguing and fascinating observation that the spin states of transition metals and the SN2 barriers of organic molecules are somehow intimately linked. Among the many noteworthy results that emerged from the search for the appropriate description of the complicated spin state preferences in transition metals, we mainly focused on the examination of the connection between the spin state and the structures or coordination modes of the transition metal complexes. Changes in spin states normally lead only to changes in the metal-ligand bond lengths, but to the best of our knowledge, the dapsox ligand showed the first example of a transition-metal complex where a

  7. Strongly correlated transition metal compounds investigated by soft X-ray spectroscopies and multiplet calculations

    Energy Technology Data Exchange (ETDEWEB)

    Jiménez-Mier, J., E-mail: jimenez@nucleares.unam.mx [Instituto de Ciencias Nucleares, UNAM, 04510 México, DF (Mexico); Olalde-Velasco, P. [Instituto de Ciencias Nucleares, UNAM, 04510 México, DF (Mexico); The Advanced Light Source, Lawrence Berkeley Laboratory, Berkeley, CA 94720 (United States); Herrera-Pérez, G.; Carabalí -Sandoval, G. [Instituto de Ciencias Nucleares, UNAM, 04510 México, DF (Mexico); Chavira, E. [Instituto de Investigaciones en Materiales, UNAM, 04510 México, DF (Mexico); Yang, W.-L.; Denlinger, J. [The Advanced Light Source, Lawrence Berkeley Laboratory, Berkeley, CA 94720 (United States)

    2014-10-15

    Direct probe of Mott–Hubbard (MH) to charge-transfer (CT) insulator transition in the MF{sub 2} (M = Cr–Zn) family of compounds was observed by combining F K and M L X-ray emission spectra (XES). This transition is evident as a crossover of the F-2p and M-3d occupied states. By combining F K XES data with F K edge X-ray absorption (XAS) data we directly obtained values for the M-3d Hubbard energy (U{sub dd}) and the F-2p to M-3d charge-transfer energy (Δ{sub CT}). Our results are in good agreement with the Zaanen–Sawatzky–Allen theory. We also present three examples where X-ray absorption at the transition metal L{sub 2,3} edges is used to study the oxidation state of various strongly correlated transition metal compounds. The metal oxidation state is obtained by direct comparison with crystal field multiplet calculations. The compounds are CrF{sub 2}, members of the La{sub 1−x}Sr{sub x}CoO{sub 3} family, and the MVO{sub 3} (M = La and Y) perovskites.

  8. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    CERN Document Server

    Amarsi, A M; Asplund, M; Barklem, P S; Collet, R

    2016-01-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic Stagger model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe i/Fe ii excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is over-estimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmos...

  9. Polaronic Transport in Phosphate Glasses Containing Transition Metal Ions

    Science.gov (United States)

    Henderson, Mark

    The goal of this dissertation is to characterize the basic transport properties of phosphate glasses containing various amounts of TIs and to identify and explain any electronic phase transitions which may occur. The P2 O5-V2O5-WO3 (PVW) glass system will be analyzed to find the effect of TI concentration on conduction. In addition, the effect of the relative concentrations of network forming ions (SiO2 and P2O5) on transport will be studied in the P2O5-SiO2-Fe2O 3 (PSF) system. Also presented is a numerical study on a tight-binding model adapted for the purposes of modelling Gaussian traps, mimicking TI's, which are arranged in an extended network. The results of this project will contribute to the development of fundamental theories on the electronic transport in glasses containing mixtures of transition oxides as well as those containing multiple network formers without discernible phase separation. The present study on the PVW follows up on previous investigation into the effect on mixed transition ions in oxide glasses. Past research has focused on glasses containing transition metal ions from the 3d row. The inclusion of tungsten, a 5d transition metal, adds a layer of complexity through the mismatch of the energies of the orbitals contributing to localized states. The data have indicated that a transition reminiscent of a metal-insulator transition (MIT) occurs in this system as the concentration of tungsten increases. As opposed to some other MIT-like transitions found in phosphate glass systems, there seems to be no polaron to bipolaron conversion. Instead, the individual localization parameter for tungsten noticeably decreases dramatically at the transition point as well as the adiabaticity. Another distinctive feature of this project is the study of the PSF system, which contains two true network formers, phosphorous pentoxide (P2O 5) and silicon dioxide (SiO2). It is not usually possible to do a reliable investigation of the conduction properties of

  10. Decoration of Micro-/Nanoscale Noble Metal Particles on 3D Porous Nickel Using Electrodeposition Technique as Electrocatalyst for Hydrogen Evolution Reaction in Alkaline Electrolyte.

    Science.gov (United States)

    Qian, Xin; Hang, Tao; Shanmugam, Sangaraju; Li, Ming

    2015-07-29

    Micro-/nanoscale noble metal (Ag, Au, and Pt) particle-decorated 3D porous nickel electrodes for hydrogen evolution reaction (HER) in alkaline electrolyte are fabricated via galvanostatic electrodeposition technique. The developed electrodes are characterized by field emission scanning electron microscopy and electrochemical measurements including Tafel polarization curves, cyclic voltammetry, and electrochemical impedance spectroscopy. It is clearly shown that the enlarged real surface area caused by 3D highly porous dendritic structure has greatly reinforced the electrocatalytic activity toward HER. Comparative analysis of electrodeposited Ag, Au, and Pt particle-decorated porous nickel electrodes for HER indicates that both intrinsic property and size of the noble metal particles can lead to distinct catalytic activities. Both nanoscale Au and Pt particles have further reinforcement effect toward HER, whereas microscale Ag particles exhibit the reverse effect. As an effective 3D hydrogen evolution cathode, the nanoscale Pt-particle-decorated 3D porous nickel electrode demonstrates the highest catalytic activity with an extremely low overpotential of -0.045 V for hydrogen production, a considerable exchange current density of 9.47 mA cm(-2) at 25 °C, and high durability in long-term electrolysis, all of which are attributed to the intrinsic catalytic property and the extremely small size of Pt particles.

  11. Near-interface Si substrate 3d metal contamination during atomic layer deposition processing detected by electron spin resonance

    Science.gov (United States)

    Nguyen, A. P. D.; Stesmans, A.; Hiller, D.; Zacharias, M.

    2012-06-01

    A K- and Q-band electron spin resonance (ESR) study has been carried out on (100)Si/SiO2 entities manufactured by low temperature (150 °C) atomic layer deposition (ALD) of a high-quality SiO2 layer on Si using 3-aminopropyltriethoxysilane, H2O, and ozone in a three-step process. Whereas previous work has demonstrated the high quality of the deposited SiO2 layer, the current ESR analysis reports on the tracing of growth-related contamination of near interface Si substrate layers by two transition metals. This includes, first, detection of the signal of interstitial Cr+ (S = 5/2) impurities in c-Si, characterized by an isotropic central g value of 1.9980 ± 0.0002, an isotropic 53Cr (I = 3/2) hyperfine interaction of splitting Aiso = 11.8 G, and cubic crystal field splitting parameter a = +32.2 G, well in agreement with the known bulk c-Si case; A small anisotropic contribution to the hyperfine interaction has additionally been revealed. The total Cr+ defect density is inferred as ˜5 × 1011 cm-2. Second, a single signal is observed at isotropic g = 2.070 ± 0.001, corresponding to interstitial Fe impurities (Fei)0 (S = 1) positioned in a c-Si matrix. Defect density depth profiling reveals the impurities to be confined to a few μm thick Si substrate top layer, the density decaying exponential-like from the Si/SiO2 interface inward the Si substrate. The total of the results points to a contamination of reactor-environment origin, connected with the layer deposition process. It concerns a weak contamination, in which detection the ESR technique emerges as a powerful technique able to unveil very low levels of contamination of near-surface Si substrate layers.

  12. Characteristic of the Nanoparticles Formed on the Carbon Steel Surface Contacting with 3d-Metal Water Salt Solutions in the Open-Air System

    Science.gov (United States)

    Lavrynenko, O. M.; Pavlenko, O. Yu; Shchukin, Yu S.

    2016-02-01

    The contact of a steel electrode with water dispersion medium in an open-air system leads to the development of various polymorphic iron oxides and oxyhydroxides on the steel surface. Whereas the usage of distilled water causes the obtaining of Fe(II)-Fe(III) layered double hydroxides (green rust) as a primary mineral phase, but in the presence of inorganic 3d-metal water salt solutions, mixed layered double hydroxides (LDHs) together with non-stoichiometric spinel ferrite nanoparticles are formed on the steel surface. Mixed LDHs keep stability against further oxidation and complicate the obtaining of spinel ferrite nanoparticles. Thermal treatment of mixed LDHs among other mineral phases formed via the rotation-corrosion dispergation process at certain temperatures permits to obtain homogenous nanoparticles of spinel ferrites as well as maghemite or hematite doped by 3d-metal cations.

  13. Laser materials based on transition metal ions

    Science.gov (United States)

    Moncorgé, Richard

    2017-01-01

    The purpose of this presentation is to review the spectroscopic properties of the main laser materials based on transition metal ions which lead to noticeable laser performance at room temperature and, for very few cases, because of unique properties, when they are operated at cryogenic temperatures. The description also includes the materials which are currently being used as saturable absorbers for passive-Q-switching of a variety of other near- and mid-infrared solid state lasers. A substantial part of the article is devoted first to the description of the energy levels and of the absorption and emission transitions of the transition metal ions in various types of environments by using the well-known Tanabe-Sugano diagrams. It is shown in particular how these diagrams can be used along with other theoretical considerations to understand and describe the spectroscopic properties of ions sitting in crystal field environments of near-octahedral or near-tetrahedral symmetry. The second part is then dedicated to the description (positions and intensities) of the main absorption and emission features which characterize the different types of materials.

  14. Transition metal dimers as potential molecular magnets: A challenge to computational chemistry

    CERN Document Server

    Fritsch, Daniel; Richter, Manuel; Eschrig, Helmut

    2008-01-01

    Dimers are the smallest chemical objects that show magnetic anisotropy. We focus on 3$d$ and 4$d$ transition metal dimers that have magnetic ground states in most cases. Some of these magnetic dimers have a considerable barrier against re-orientation of their magnetization, the so-called magnetic anisotropy energy, MAE. The height of this barrier is important for technological applications, as it determines, e.g., the stability of information stored in magnetic memory devices. It can be estimated by means of relativistic density functional calculations. Our approach is based on a full-potential local-orbital method (FPLO) in a four-component Dirac-Kohn-Sham implementation. Orbital polarization corrections to the local density approximation are employed. They are discussed in the broader context of orbital dependent density functionals. Ground state properties (spin multiplicity, bond length, harmonic vibrational frequency, spin- and orbital magnetic moment, and MAE) of the 3$d$ and 4$d$ transition metal dimer...

  15. Infrared absorption spectra of transition metals-doped soda lime silica glasses

    Science.gov (United States)

    Khalil, E. M. A.; ElBatal, F. H.; Hamdy, Y. M.; Zidan, H. M.; Aziz, M. S.; Abdelghany, A. M.

    2010-03-01

    Infrared (IR) absorption spectra of some prepared undoped and transition metals-doped soda-lime-silicate glasses have been studied in the region of 400-4000 cm -1. IR spectra were analyzed to determine and differentiate the various vibrational modes by applying a deconvolution method to the IR spectra. Although the first sight reveals close similarity between the different transition metal- (TM) doped samples; careful inspection indicates some minor differences depending on the type of TM ions. These observed data are correlated with similar energy of the 3d orbitals of TM atoms in the neutral state and when the atoms are ionized, the 3d orbitals becomes more stable than the 4 s orbitals.

  16. Polymorphism of iron at high pressure: A 3D phase-field model for displacive transitions with finite elastoplastic deformations

    Science.gov (United States)

    Vattré, A.; Denoual, C.

    2016-07-01

    A thermodynamically consistent framework for combining nonlinear elastoplasticity and multivariant phase-field theory is formulated at large strains. In accordance with the Clausius-Duhem inequality, the Helmholtz free energy and time-dependent constitutive relations give rise to displacive driving forces for pressure-induced martensitic phase transitions in materials. Inelastic forces are obtained by using a representation of the energy landscape that involves the concept of reaction pathways with respect to the point group symmetry operations of crystal lattices. On the other hand, additional elastic forces are derived for the most general case of large strains and rotations, as well as nonlinear, anisotropic, and different elastic pressure-dependent properties of phases. The phase-field formalism coupled with finite elastoplastic deformations is implemented into a three-dimensional Lagrangian finite element approach and is applied to analyze the iron body-centered cubic (α-Fe) into hexagonal close-packed (ɛ-Fe) phase transitions under high hydrostatic compression. The simulations exhibit the major role played by the plastic deformation in the morphological and microstructure evolution processes. Due to the strong long-range elastic interactions between variants without plasticity, a forward α → ɛ transition is energetically unfavorable and remains incomplete. However, plastic dissipation releases considerably the stored strain energy, leading to the α ↔ ɛ ↔α‧ (forward and reverse) polymorphic phase transformations with an unexpected selection of variants.

  17. The 3D Kasteleyn transition in dipolar spin ice: a numerical study with the conserved monopoles algorithm

    Science.gov (United States)

    Baez, M. L.; Borzi, R. A.

    2017-02-01

    We study the three-dimensional Kasteleyn transition in both nearest neighbours and dipolar spin ice models using an algorithm that conserves the number of excitations. We first limit the interactions range to nearest neighbours to test the method in the presence of a field applied along ≤ft[1 0 0\\right] , and then focus on the dipolar spin ice model. The effect of dipolar interactions, which is known to be greatly self screened at zero field, is particularly strong near full polarization. It shifts the Kasteleyn transition to lower temperatures, which decreases  ≈0.4 K for the parameters corresponding to the best known spin ice materials, \\text{D}{{\\text{y}}2}\\text{T}{{\\text{i}}2}{{\\text{O}}7} and \\text{H}{{\\text{o}}2}\\text{T}{{\\text{i}}2}{{\\text{O}}7} . This shift implies effective dipolar fields as big as 0.05 T opposing the applied field, and thus favouring the creation of ‘strings’ of reversed spins. We compare the reduction in the transition temperature with results in previous experiments, and study the phenomenon quantitatively using a simple molecular field approach. Finally, we relate the presence of the effective residual field to the appearance of string-ordered phases at low fields and temperatures, and we check numerically that for fields applied along ≤ft[1 0 0\\right] there are only three different stable phases at zero temperature.

  18. Ab-initio vibrational properties of transition metal chalcopyrite alloys determined as high-efficiency intermediate-band photovoltaic materials

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, P. [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM. Ciudad Universitaria s/n, 28040 Madrid (Spain); Instituto de Catalisis y Petroleoquimica, CSIC. Marie Curie 2, Cantoblanco, 28049 Madrid (Spain)], E-mail: pablop@etsit.upm.es; Aguilera, I.; Wahnon, P. [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM. Ciudad Universitaria s/n, 28040 Madrid (Spain)

    2008-08-30

    In this work, we present frozen phonon and linear response ab-initio research into the vibrational properties of the CuGaS{sub 2} chalcopyrite and transition metal substituted (CuGaS{sub 2})M alloys. These systems are potential candidates for developing a novel solar-cell material with enhanced optoelectronic properties based in the implementation of the intermediate-band concept. We have previously carried out ab-initio calculations of the electronic properties of these kinds of chalcopyrite metal alloys showing a narrow transition metal band isolated in the semiconductor band gap. The substitutes used in the present work are the 3d metal elements, Titanium and Chromium. For the theoretical calculations we use standard density functional theory at local density and generalized gradient approximation levels. We found that the optical phonon branches of the transition metal chalcopyrite, are very sensitive to the specific bonding geometry and small changes in the transition metal environment.

  19. Integrated Voltage—Current Monitoring and Control of Gas Metal Arc Weld Magnetic Ball-Jointed Open Source 3-D Printer

    Directory of Open Access Journals (Sweden)

    Yuenyong Nilsiam

    2015-11-01

    Full Text Available To provide process optimization of metal fabricating self-replicating rapid prototyper (RepRap 3-D printers requires a low-cost sensor and data logger system to measure current (I and voltage (V of the gas metal arc welders (GMAW. This paper builds on previous open-source hardware development to provide a real-time measurement of welder I-V where the measuring circuit is connected to two analog inputs of the Arduino that is used to control the 3-D printer itself. Franklin firmware accessed through a web interface that is used to control the printer allows storing the measured values and downloading those stored readings to the user’s computer. To test this custom current and voltage monitoring device this study reports on its use on an upgraded all metal RepRap during the printing of aluminum alloy (ER1100, ER4043, ER4943, ER4047, and ER5356. The voltage and current data were analyzed on a per alloy basis and also layer-by-layer in order to evaluate the device’s efficacy as a monitoring device for 3-D printing and the results of the integrated design are discussed.

  20. Solid-liquid phase transitions in 3D systems with the inverse-power and Yukawa potentials

    Science.gov (United States)

    Vaulina, O. S.; Koss, X. G.

    2016-03-01

    The melting of face-centered cubic (fcc) and body-centered cubic (bcc) crystal lattices was studied analytically and numerically for the systems of particles interacting via the inverse-power-law and Yukawa potentials. New approach is proposed for determination of the solid-liquid phase transitions in these systems. The suggested approach takes into account a nonlinearity (anharmonicity) of pair interaction forces and allows to correctly predict the conditions of melting of the systems with various isotropic pair interaction potentials. The obtained results are compared with the existing theoretical and numerical data.

  1. Electrical conduction in transition-metal salts

    Energy Technology Data Exchange (ETDEWEB)

    Grado-Caffaro, M.A.; Grado-Caffaro, M. [Scientific Consultants, Madrid (Spain)

    2016-08-01

    We predict that a given transition-metal salt as, for example, a K{sub 2}CuCl{sub 4}.2H{sub 2}O-type compound, can behave as an electrical conductor in the paramagnetic case. In fact, we determine the electrical conductance in a salt of this type. This conductance is found to be quantised in agreement with previous well-known results. Related mathematical expressions in the context of superexchange interaction are obtained. In addition, we determine the corresponding (macroscopically viewed) current density and the associated electron wave functions.

  2. Catabolism of hyaluronan: involvement of transition metals

    OpenAIRE

    Šoltés, Ladislav; Kogan, Grigorij

    2009-01-01

    One of the very complex structures in the vertebrates is the joint. The main component of the joint is the synovial fluid with its high-molar-mass glycosaminoglycan hyaluronan, which turnover is approximately twelve hours. Since the synovial fluid does not contain any hyaluronidases, the fast hyaluronan catabolism is caused primarily by reductive-oxidative processes. Eight transition metals – V23, Mn25, Fe26, Co27, Ni28, Cu29, Zn30, and Mo42 – naturally occurring in living organism are essent...

  3. Strong electron correlations in biomimetic transition metal molecules

    Science.gov (United States)

    Labute, Montiago Xavier

    The first-row transition metals (Fe, Co, V,...) are key players in the active sites of proteins and enzymes responsible for diverse biological processes such as NO regulation and photosynthesis. Many small transition metal complexes possess chemical coordination environments in the vicinity of the metal atom that are reminiscent of these active sites. We have studied the electronic structure of these molecules and discussed the relevance for their biological analogues. The specific question on which we wish to focus is: Do strong correlations (resulting from the localized character of the TM 3d-orbitals) contribute significantly to the reaction energetics of these molecules and, if so, can these effects be observed by experiment? To accomplish these ends we focus on the cobalt valence tautomer molecules and the phenomenon of electron transfer in aqueous hexaammine cobalt ions. We utilize theoretical methods in order to study the cobalt valence tautomer molecules which undergo an interconversion with temperature that is reminiscent of the changes in structure and spin that the heme group experiences as the result of Fe-ligand interactions. We perform fully ab initio calculations using the GGA implementation of density functional theory with the computer code SIESTA. In addition, a simple Anderson Impurity Model has been employed that more properly accounts for the Coulomb interaction among the 3d electrons on the cobalt atom. The calculated Co K x-ray absorption near-edge spectra XANES agrees well with experimental data and a prediction for the Co L-edge XAS that could be tested in future experiments is also presented. We believe that there are structures in both spectra that may only be explained by a strong admixture of configurations. It is conjectured that strong electron correlations help explain the non-Arrhenius rate behavior observed in the high-spin to low-spin relaxation rate at low temperatures. Work on electron-transfer in CoNH32 +/3+6aq using these

  4. Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

    Science.gov (United States)

    Yang, Mengmeng; Yang, Yuanjun; Bin Hong; Wang, Liangxin; Hu, Kai; Dong, Yongqi; Xu, Han; Huang, Haoliang; Zhao, Jiangtao; Chen, Haiping; Song, Li; Ju, Huanxin; Zhu, Junfa; Bao, Jun; Li, Xiaoguang; Gu, Yueliang; Yang, Tieying; Gao, Xingyu; Luo, Zhenlin; Gao, Chen

    2016-03-01

    Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films.

  5. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Richard T. Scalettar; Warren E. Pickett

    2005-08-02

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

  6. Methyl Complexes of the Transition Metals.

    Science.gov (United States)

    Campos, Jesús; López-Serrano, Joaquín; Peloso, Riccardo; Carmona, Ernesto

    2016-05-01

    Organometallic chemistry can be considered as a wide area of knowledge that combines concepts of classic organic chemistry, that is, based essentially on carbon, with molecular inorganic chemistry, especially with coordination compounds. Transition-metal methyl complexes probably represent the simplest and most fundamental way to view how these two major areas of chemistry combine and merge into novel species with intriguing features in terms of reactivity, structure, and bonding. Citing more than 500 bibliographic references, this review aims to offer a concise view of recent advances in the field of transition-metal complexes containing M-CH3 fragments. Taking into account the impressive amount of data that are continuously provided by organometallic chemists in this area, this review is mainly focused on results of the last five years. After a panoramic overview on M-CH3 compounds of Groups 3 to 11, which includes the most recent landmark findings in this area, two further sections are dedicated to methyl-bridged complexes and reactivity.

  7. Tunable magnetocaloric effect in transition metal alloys.

    Science.gov (United States)

    Belyea, Dustin D; Lucas, M S; Michel, E; Horwath, J; Miller, Casey W

    2015-10-28

    The unpredictability of geopolitical tensions and resulting supply chain and pricing instabilities make it imperative to explore rare earth free magnetic materials. As such, we have investigated fully transition metal based "high entropy alloys" in the context of the magnetocaloric effect. We find the NiFeCoCrPdx family exhibits a second order magnetic phase transition whose critical temperature is tunable from 100 K to well above room temperature. The system notably displays changes in the functionality of the magnetic entropy change depending on x, which leads to nearly 40% enhancement of the refrigerant capacity. A detailed statistical analysis of the universal scaling behavior provides direct evidence that heat treatment and Pd additions reduce the distribution of exchange energies in the system, leading to a more magnetically homogeneous alloy. The general implications of this work are that the parent NiFeCoCr compound can be tuned dramatically with FCC metal additives. Together with their relatively lower cost, their superior mechanical properties that aid manufacturability and their relative chemical inertness that aids product longevity, NiFeCoCr-based materials could ultimately lead to commercially viable magnetic refrigerants.

  8. Tunable magnetocaloric effect in transition metal alloys

    Science.gov (United States)

    Belyea, Dustin D.; Lucas, M. S.; Michel, E.; Horwath, J.; Miller, Casey W.

    2015-10-01

    The unpredictability of geopolitical tensions and resulting supply chain and pricing instabilities make it imperative to explore rare earth free magnetic materials. As such, we have investigated fully transition metal based “high entropy alloys” in the context of the magnetocaloric effect. We find the NiFeCoCrPdx family exhibits a second order magnetic phase transition whose critical temperature is tunable from 100 K to well above room temperature. The system notably displays changes in the functionality of the magnetic entropy change depending on x, which leads to nearly 40% enhancement of the refrigerant capacity. A detailed statistical analysis of the universal scaling behavior provides direct evidence that heat treatment and Pd additions reduce the distribution of exchange energies in the system, leading to a more magnetically homogeneous alloy. The general implications of this work are that the parent NiFeCoCr compound can be tuned dramatically with FCC metal additives. Together with their relatively lower cost, their superior mechanical properties that aid manufacturability and their relative chemical inertness that aids product longevity, NiFeCoCr-based materials could ultimately lead to commercially viable magnetic refrigerants.

  9. A REACTION OF 4, 5-DIPHENYLIMIDAZOLE NITRATION IN THE PRESENCE OF SOME 3D-METALS NITRATES

    Directory of Open Access Journals (Sweden)

    I. Voda

    2012-12-01

    Full Text Available By interaction of cobalt(II, nickel(II, or zinc(II nitrate with 4,5- diphenylimidazole in methanol in solvotermal conditions the new derivative of imidazole (4,5-diphenyl-2-nitroimidazole and three new coordinative compounds [M(4,5-Ph2ImNO22(CH3OH2] have been synthesized and investigated. Metal ions have a distorted octahedral environment with N2O4. Coordination number of metal is six. Ligand is coordinated to metal ion by one oxygen atom of nitrogroup and one nitrogen atom of imidazole.

  10. Phenotypic transition maps of 3D breast acini obtained by imaging-guided agent-based modeling

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Jonathan; Enderling, Heiko; Becker-Weimann, Sabine; Pham, Christopher; Polyzos, Aris; Chen, Chen-Yi; Costes, Sylvain V

    2011-02-18

    We introduce an agent-based model of epithelial cell morphogenesis to explore the complex interplay between apoptosis, proliferation, and polarization. By varying the activity levels of these mechanisms we derived phenotypic transition maps of normal and aberrant morphogenesis. These maps identify homeostatic ranges and morphologic stability conditions. The agent-based model was parameterized and validated using novel high-content image analysis of mammary acini morphogenesis in vitro with focus on time-dependent cell densities, proliferation and death rates, as well as acini morphologies. Model simulations reveal apoptosis being necessary and sufficient for initiating lumen formation, but cell polarization being the pivotal mechanism for maintaining physiological epithelium morphology and acini sphericity. Furthermore, simulations highlight that acinus growth arrest in normal acini can be achieved by controlling the fraction of proliferating cells. Interestingly, our simulations reveal a synergism between polarization and apoptosis in enhancing growth arrest. After validating the model with experimental data from a normal human breast line (MCF10A), the system was challenged to predict the growth of MCF10A where AKT-1 was overexpressed, leading to reduced apoptosis. As previously reported, this led to non growth-arrested acini, with very large sizes and partially filled lumen. However, surprisingly, image analysis revealed a much lower nuclear density than observed for normal acini. The growth kinetics indicates that these acini grew faster than the cells comprising it. The in silico model could not replicate this behavior, contradicting the classic paradigm that ductal carcinoma in situ is only the result of high proliferation and low apoptosis. Our simulations suggest that overexpression of AKT-1 must also perturb cell-cell and cell-ECM communication, reminding us that extracellular context can dictate cellular behavior.

  11. Electronic Structure and Spin Configuration Trends of Single Transition Metal Impurity in Phase Change Material

    Science.gov (United States)

    Li, H.; Pei, J.; Shi, L. P.

    2016-10-01

    Fe doped phase change material GexSbyTez has shown experimentally the ability to alter its magnetic properties by phase change. This engineered spin degree of freedom into the phase change material offers the possibility of logic devices or spintronic devices where they may enable fast manipulation of ferromagnetism by a phase change mechanism. The electronic structures and spin configurations of isolated transition metal dopant in phase change material (iTM-PCM) is important to understand the interaction between localized metal d states and the unique delocalized host states of phase change material. Identifying an impurity center that has, in isolation, a nonvanishing magnetic moment is the first step to study the collective magnetic ordering, which originates from the interaction among close enough individual impurities. Theoretical description of iTM-PCM is challenging. In this work, we use a screened exchange hybrid functional to study the single 3d transition metal impurity in crystalline GeTe and GeSb2Te4. By curing the problem of local density functional (LDA) such as over-delocalization of the 3d states, we find that Fe on the Ge/Sb site has its majority d states fully occupied while its minority d states are empty, which is different from the previously predicted electronic configuration by LDA. From early transition metal Cr to heavier Ni, the majority 3d states are gradually populated until fully occupied and then the minority 3d states begin to be filled. Interpretive orbital interaction pictures are presented for understanding the local and total magnetic moments.

  12. Composite lithium metal anode by melt infusion of lithium into a 3D conducting scaffold with lithiophilic coating

    OpenAIRE

    Liang, Zheng; Lin, Dingchang; Zhao, Jie; Lu, Zhenda; Liu, Yayuan; Liu, Chong; Lu, Yingying; Wang, Haotian; Yan, Kai; Tao, Xinyong; Cui, Yi

    2016-01-01

    This research paper presents a novel strategy for the fabrication of metal–scaffold composite materials. Particularly, molten lithium metal is infused into a surface-modified three-dimensional matrix with a “lithiophilic” coating. The resulting lithium–scaffold composite was used as battery anodes and exhibited superior performance compared with bare lithium metal anodes. Whereas the emphasis of this study is on lithium anodes, our present work opens up a direction for realization of other me...

  13. Unusual Transformation from a Solvent-Stabilized 1D Coordination Polymer to a Metal-Organic Framework (MOF)-Like Cross-Linked 3D Coordination Polymer.

    Science.gov (United States)

    Lee, Seung-Chul; Choi, Eun-Young; Lee, Sang-Beom; Kim, Sang-Wook; Kwon, O-Pil

    2015-10-26

    An unusual 1D-to-3D transformation of a coordination polymer based on organic linkers containing highly polar push-pull π-conjugated side chains is reported. The coordination polymers are synthesized from zinc nitrate and an organic linker, namely, 2,5-bis{4-[1-(4-nitrophenyl)pyrrolidin-2-yl]butoxy}terephthalic acid, which possesses highly polar (4-nitrophenyl)pyrrolidine groups, with high dipole moments of about 7 D. The coordination polymers exhibit an unusual transformation from a soluble, solvent-stabilized 1D coordination polymer into an insoluble, metal-organic framework (MOF)-like 3D coordination polymer. The coordination polymer exhibits good film-forming ability, and the MOF-like films are insoluble in conventional organic solvents.

  14. Strain field due to transition metal impurities in Ni and Pd

    Indian Academy of Sciences (India)

    Hitesh Sharma; S Prakash

    2003-01-01

    The strain field due to body centered substitutional transition metal impurities in Ni and Pd metals are investigated. The calculations are carried out in the discrete lattice model of the metal using Kanzaki lattice static method. The effective ion–ion interaction potential due to Wills and Harrison is used to evaluate dynamical matrix and the impurity-induced forces. The results for atomic displacements due to 3d, 4d and 5d impurities (Fe, Co, Cu, Nb, Mo, Pd, Pt and Au) in Ni and (Fe, Co, Cu, Ni, Nb, Mo, Pt and Au) impurities in Pd are given up to 25 NN’s of impurity and these are compared with the available experimental data. The maximum displacements of 4.6% and 3.8% of 1NN distance are found for NiNb and PdNb alloys respectively, while the minimum displacements of 0.63% and 0.23% of 1NN distance are found for NiFe and PdFe alloys respectively. Except for Cu, the atomic displacements are found to be proportional to the core radii and d state radius. The relaxation energies for 3d impurities are found less than those for 4d and 5d impurities in Ni and Pd metals. Therefore, 3d impurities may easily be solvable in these metals.

  15. 3D Finite Element Modelling of Cutting Forces in Drilling Fibre Metal Laminates and Experimental Hole Quality Analysis

    Science.gov (United States)

    Giasin, Khaled; Ayvar-Soberanis, Sabino; French, Toby; Phadnis, Vaibhav

    2016-07-01

    Machining Glass fibre aluminium reinforced epoxy (GLARE) is cumbersome due to distinctively different mechanical and thermal properties of its constituents, which makes it challenging to achieve damage-free holes with the acceptable surface quality. The proposed work focuses on the study of the machinability of thin (~2.5 mm) GLARE laminate. Drilling trials were conducted to analyse the effect of feed rate and spindle speed on the cutting forces and hole quality. The resulting hole quality metrics (surface roughness, hole size, circularity error, burr formation and delamination) were assessed using surface profilometry and optical scanning techniques. A three dimensional (3D) finite-element (FE) model of drilling GLARE laminate was also developed using ABAQUS/Explicit to help understand the mechanism of drilling GLARE. The homogenised ply-level response of GLARE laminate was considered in the FE model to predict cutting forces in the drilling process.

  16. Electrospun carbon nanofibers reinforced 3D porous carbon polyhedra network derived from metal-organic frameworks for capacitive deionization

    Science.gov (United States)

    Liu, Yong; Ma, Jiaqi; Lu, Ting; Pan, Likun

    2016-01-01

    Carbon nanofibers reinforced 3D porous carbon polyhedra network (e-CNF-PCP) was prepared through electrospinning and subsequent thermal treatment. The morphology, structure and electrochemical performance of the e-CNF-PCP were characterized using scanning electron microscopy, Raman spectra, nitrogen adsorption-desorption, cyclic voltammetry and electrochemical impedance spectroscopy, and their electrosorption performance in NaCl solution was studied. The results show that the e-CNF-PCP exhibits a high electrosorption capacity of 16.98 mg g−1 at 1.2 V in 500 mg l−1 NaCl solution, which shows great improvement compared with those of electrospun carbon nanofibers and porous carbon polyhedra. The e-CNF-PCP should be a very promising candidate as electrode material for CDI applications. PMID:27608826

  17. Large Scale 3-D Dislocation Dynamics and Atomistic Simulations of Flow and Strain-Hardening Behavior of Metallic Micropillars

    Science.gov (United States)

    Rao, Satish

    2015-03-01

    Experimental studies show strong strengthening effects for micrometer-scale FCC as well as two-phase superalloy crystals, even at high initial dislocation densities. This talk shows results from large-scale 3-D discrete dislocation simulations (DDS) used to explicitly model the deformation behavior of FCC Ni (flow stress and strain-hardening) as well as superalloy microcrystals for diameters ranging from 1 - 20 microns. The work shows that two size-sensitive athermal hardening processes, beyond forest and precipitation hardening, are sufficient to develop the dimensional scaling of the flow stress, stochastic stress variation, flow intermittency and, high initial strain-hardening rates, similar to experimental observations for various materials. In addition, 3D dislocation dynamics simulations are used to investigate strain-hardening characteristics and dislocation microstructure evolution with strain in large 20 micron size Ni microcrystals (bulk-like) under three different loading axes: 111, 001 and 110. Three different multi-slip loading axes, , and , are explored for shear strains of ~0.03 and final dislocation densities of ~1013/m2. The orientation dependence of initial strain hardening rates and dislocation microstructure evolution with strain are discussed. The simulated strain hardening results are compared with experimental data under similar loading conditions from bulk single-crystal Ni. Finally, atomistic simulation results on the operation of single arm sources in Ni bipillars with a large angle grain boundary is discussed. The atomistic simulation results are compared with experimental mechanical behavior data on Cu bipillars with a similar large angle grain boundary. This work was supported by AFOSR (Dr. David Stargel), and by a grant of computer time from the DOD High Performance Computing Modernization Program, at the Aeronautical Systems Center/Major Shared Resource Center.

  18. Characterization of flow pattern transitions for horizontal liquid-liquid pipe flows by using multi-scale distribution entropy in coupled 3D phase space

    Science.gov (United States)

    Zhai, Lu-Sheng; Zong, Yan-Bo; Wang, Hong-Mei; Yan, Cong; Gao, Zhong-Ke; Jin, Ning-De

    2017-03-01

    Horizontal oil-water two-phase flows often exist in many industrial processes. Uncovering the dynamic mechanism of the flow pattern transition is of great significance for modeling the flow parameters. In this study we propose a method called multi-scale distribution entropy (MSDE) in a coupled 3D phase space, and use it to characterize the flow pattern transitions in horizontal oil-water two-phase flows. Firstly, the proposed MSDE is validated with Lorenz system and ARFIMA processes. Interestingly, it is found that the MSDE is dramatically associated with the cross-correlations of the coupled time series. Then, through conducting the experiment of horizontal oil-water two-phase flows, the upstream and downstream flow information is collected using a conductance cross-correlation velocity probe. The coupled cross-correlated signals are investigated using the MSDE method, and the results indicate that the MSDE is an effective tool uncovering the complex dynamic behaviors of flow pattern transitions.

  19. Discussion on the Application of 3D Printing Technology in Metal Processing%浅谈3D打印技术应用于金属加工

    Institute of Scientific and Technical Information of China (English)

    王梦

    2016-01-01

    The after consulting lots of literatures and Research on the basis, to use 3D printing technology in the general principles of metal processing as the main line, introduce its definition, development, processing advantages, short board and relates to the field of metal processing in the hardware, and further analysis of 3D printing technology development trends in the field of metal processing and influence.%本文在查阅大量文献和调研的基础上,以3D打印技术应用于金属加工的一般原理为主线,介绍其定义、发展现状、加工优势、短板及在涉及到金属加工领域时所需的硬件等,并进一步分析3D打印技术在金属加工领域的发展趋势及影响.

  20. The Evolution of Resolved Kinematics and Metallicity from Redshift 2.7 to 0.7 with LUCI, SINS/zC-SINF and KMOS3D

    Science.gov (United States)

    Wuyts, Eva

    2015-02-01

    The KMOS3D survey will provide near-IR IFU observations of a mass-selected sample of ~600 star-forming galaxies at 0.7Object Spectrograph (KMOS) at the VLT. We present kinematic results for a first sample of ~200 galaxies, focusing on the evolution of the gas velocity dispersion with redshift. Combined with existing measurements, we find an approximate (1+z) evolution from z~4 to the present day, which can be understood from the co-evolution of the gas fraction and specific star formation rate (sSFR) in the the equilibrium picture of galaxy evolution. We combine the KMOS3D sample with data from the LUCI and SINFONI spectrographs, as well as multi-wavelength HST imaging from CANDELS, to address the relations between stellar mass, SFR, and the [N II]/Hα flux ratio as an indicator of gas-phase metallicity for a sample of 222 star-forming galaxies. We find a constant slope at the low-mass end of the mass-metallicity relation and can fully describe its redshift evolution through the evolution of the characteristic turnover mass where the relation begins to flatten at the asymptotic metallicity. At a fixed mass and redshift, our data do not show a correlation between the [N II]/Hα ratio and SFR.

  1. Electronic entanglement in late transition metal oxides.

    Science.gov (United States)

    Thunström, Patrik; Di Marco, Igor; Eriksson, Olle

    2012-11-01

    We present a study of the entanglement in the electronic structure of the late transition metal monoxides--MnO, FeO, CoO, and NiO--obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory. The impurity problem is solved through exact diagonalization, which grants full access to the thermally mixed many-body ground state density operator. The quality of the electronic structure is affirmed through a direct comparison between the calculated electronic excitation spectrum and photoemission experiments. Our treatment allows for a quantitative investigation of the entanglement in the electronic structure. Two main sources of entanglement are explicitly resolved through the use of a fidelity based geometrical entanglement measure, and additional information is gained from a complementary entropic entanglement measure. We show that the interplay of crystal field effects and Coulomb interaction causes the entanglement in CoO to take a particularly intricate form.

  2. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys.

    Science.gov (United States)

    Heiles, Sven; Logsdail, Andrew J; Schäfer, Rolf; Johnston, Roy L

    2012-02-21

    A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au-Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D-3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments.

  3. Non-local thermodynamic equilibrium stellar spectroscopy with 1D and 3D models - II. Chemical properties of the Galactic metal-poor disk and the halo

    DEFF Research Database (Denmark)

    Bergemann, Maria; Collet, Remo; Schönrich, Ralph

    2016-01-01

    We have analysed high-resolution spectra of 328 stars and derived Mg abundances using non-local thermodynamic equilibrium (NLTE) spectral line formation calculations and plane-parallel model stellar atmospheres derived from the mean stratification of 3D hydrodynamical surface convection simulations....../Fe] ratios close to solar even at [Fe/H] ~ -2. This is at variance with results of classical abundance analyses based on local thermodynamic equilibrium (LTE) and 1D model stellar atmospheres, which argue for a constant elevated [Mg/Fe] in metal-poor stars of the Galactic thick disk and halo....

  4. 2p3d Resonant X-ray emission spectroscopy of cobalt compounds

    NARCIS (Netherlands)

    van Schooneveld, M.M.

    2013-01-01

    This manuscript demonstrates that 2p3d resonant X-ray emission spectroscopy (RXES) yields unique information on the chemically relevant valence electrons of transition metal atoms or ions. Experimental data on cobalt compounds and several theories were used hand-in-hand. In chapter 1 2p3d RXES was s

  5. Metal-based nanorods as molecule-specific contrast agents for reflectance imaging in 3D tissues

    OpenAIRE

    Javier, David J.; Nitin, Nitin; Roblyer, Darren M.; Richards-Kortum, Rebecca

    2008-01-01

    Anisotropic metal-based nanomaterials have been proposed as potential contrast agents due to their strong surface plasmon resonance. We evaluated the contrast properties of gold, silver, and gold-silver hybrid nanorods for molecular imaging applications in three-dimensional biological samples. We used diffuse reflectance spectroscopy to predict the contrast properties of different types of nanorods embedded in biological model systems of increasing complexity. The predicted contrast propertie...

  6. Two step formation of metal aggregates by surface X-ray radiolysis under Langmuir monolayers: 2D followed by 3D growth

    Directory of Open Access Journals (Sweden)

    Smita Mukherjee

    2015-12-01

    Full Text Available In order to form a nanostructured metallic layer below a Langmuir monolayer, radiolysis synthesis was carried out in an adapted geometry that we call surface X-ray radiolysis. In this procedure, an X-ray beam produced by a synchrotron beamline intercepts the surface of an aqueous metal-ion solution covered by a Langmuir monolayer at an angle of incidence below the critical angle for total internal reflection. Underneath the organic layer, the X-ray beam induces the radiolytic synthesis of a nanostructured metal–organic layer whose ultrathin thickness is defined by the vertical X-ray penetration depth. We have shown that increasing the X-ray flux on the surface, which considerably enhances the kinetics of the silver layer formation, results in a second growth regime of silver nanocrystals. Here the formation of the oriented thin layer is followed by the appearance of a 3D powder of silver clusters.

  7. Synthesis, crystal structure and photo luminescent property of a 3D metal-organic hybrid of Cd(II) constructed by two different bridging carboxylate

    Indian Academy of Sciences (India)

    Biswajit Bhattacharya; Rajdip Dey; Debajyoti Ghoshal

    2013-05-01

    A solvothermal reaction of cadmium (II) nitrate with succinic acid and isonicotinic acid creates a novel 3D metal-organic framework, [Cd3(isonicotinate)2(suc)2] (1). Single crystal X-ray structure determination reveals that complex 1 posses two crystallographically independent Cd(II) centres. The succinate anion acts here as a heptadented ligand and binds five Cd(II) centre simultaneously. The heptacoordinated Cd(II) centres are oxo-bridged by succinate moiety and the hexacoordinated metal centres are terminally connected through four different succinate moiety to make the overall 2D sheet arrangement. In unit cell, the ratio of hexadented Cd(II) and heptadented Cd(II) is 1:2. The new compound was also characterized by luminescence spectra and compared with the luminescence spectra of the pure isonicotinic acid.

  8. Trends in Ionization Energy of Transition-Metal Elements

    Science.gov (United States)

    Matsumoto, Paul S.

    2005-01-01

    A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…

  9. Nanostructured transition metal oxides useful for water oxidation catalysis

    Science.gov (United States)

    Frei, Heinz M; Jiao, Feng

    2013-12-24

    The present invention provides for a composition comprising a nanostructured transition metal oxide capable of oxidizing two H.sub.2O molecules to obtain four protons. In some embodiments of the invention, the composition further comprises a porous matrix wherein the nanocluster of the transition metal oxide is embedded on and/or in the porous matrix.

  10. Will 3D printers manufacture your meals?

    NARCIS (Netherlands)

    Bommel, K.J.C. van

    2013-01-01

    These days, 3D printers are laying down plastics, metals, resins, and other materials in whatever configurations creative people can dream up. But when the next 3D printing revolution comes, you'll be able to eat it.

  11. Correlations in rare-earth transition-metal permanent magnets

    Energy Technology Data Exchange (ETDEWEB)

    Skomski, R., E-mail: rskomski@neb.rr.com; Manchanda, P. [Department of Physics and Astronomy and NCMN, University of Nebraska, Lincoln, Nebraska 68508 (United States); Kashyap, A. [School of Basic Science, IIT Mandi, Mandi, Himachal Pradesh (India)

    2015-05-07

    It is investigated how electron-electron correlations affect the intrinsic properties of rare-earth transition-metal magnets. Focusing on orbital moment and anisotropy, we perform model calculations for 3d-4f alloys and density-functional theory (DFT) calculations for NdCo{sub 5}. On an independent-electron level, the use of a single Slater determinant with broken spin symmetry introduces Hund's rule correlations, which govern the behavior of rare-earth ions and of alloys described by the local spin density approximation (LSDA) and LSDA + U approximations to DFT. By contrast, rare-earth ions in intermetallics involve configuration interactions between two or more Slater determinants and lead to phenomena such as spin-charge distribution. Analyzing DFT as a Legendre transformation and using Bethe's crystal-field theory, we show that the corresponding density functionals are very different from familiar LSDA-type expressions and outline the effect of spin-charge separation on the magnetocrystalline anisotropy.

  12. Coherent quantum dynamics of excitons in monolayer transition metal dichalcogenides

    KAUST Repository

    Moody, Galan

    2016-03-14

    Transition metal dichalcogenides (TMDs) have garnered considerable interest in recent years owing to their layer thickness-dependent optoelectronic properties. In monolayer TMDs, the large carrier effective masses, strong quantum confinement, and reduced dielectric screening lead to pronounced exciton resonances with remarkably large binding energies and coupled spin and valley degrees of freedom (valley excitons). Coherent control of valley excitons for atomically thin optoelectronics and valleytronics requires understanding and quantifying sources of exciton decoherence. In this work, we reveal how exciton-exciton and exciton-phonon scattering influence the coherent quantum dynamics of valley excitons in monolayer TMDs, specifically tungsten diselenide (WSe2), using two-dimensional coherent spectroscopy. Excitation-density and temperature dependent measurements of the homogeneous linewidth (inversely proportional to the optical coherence time) reveal that exciton-exciton and exciton-phonon interactions are significantly stronger compared to quasi-2D quantum wells and 3D bulk materials. The residual homogeneous linewidth extrapolated to zero excitation density and temperature is ~1:6 meV (equivalent to a coherence time of 0.4 ps), which is limited only by the population recombination lifetime in this sample. © (2016) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

  13. Filling the gap between the quantum and classical worlds of nanoscale magnetism: giant molecular aggregates based on paramagnetic 3d metal ions.

    Science.gov (United States)

    Papatriantafyllopoulou, Constantina; Moushi, Eleni E; Christou, George; Tasiopoulos, Anastasios J

    2016-03-21

    In this review, aspects of the syntheses, structures and magnetic properties of giant 3d and 3d/4f paramagnetic metal clusters in moderate oxidation states are discussed. The term "giant clusters" is used herein to denote metal clusters with nuclearity of 30 or greater. Many synthetic strategies towards such species have been developed and are discussed in this paper. Attempts are made to categorize some of the most successful methods to giant clusters, but it will be pointed out that the characteristics of the crystal structures of such compounds including nuclearity, shape, architecture, etc. are unpredictable depending on the specific structural features of the included organic ligands, reaction conditions and other factors. The majority of the described compounds in this review are of special interest not only for their fascinating nanosized structures but also because they sometimes display interesting magnetic phenomena, such as ferromagnetic exchange interactions, large ground state spin values, single-molecule magnetism behaviour or impressively large magnetocaloric effects. In addition, they often possess the properties of both the quantum and the classical world, and thus their systematic study offers the potential for the discovery of new physical phenomena, as well as a better understanding of the existing ones. The research field of giant clusters is under continuous evolution and their intriguing structural characteristics and magnetism properties that attract the interest of synthetic Inorganic Chemists promise a brilliant future for this class of compounds.

  14. Nutritional immunity: transition metals at the pathogen-host interface.

    Science.gov (United States)

    Hood, M Indriati; Skaar, Eric P

    2012-07-16

    Transition metals occupy an essential niche in biological systems. Their electrostatic properties stabilize substrates or reaction intermediates in the active sites of enzymes, and their heightened reactivity is harnessed for catalysis. However, this heightened activity also renders transition metals toxic at high concentrations. Bacteria, like all living organisms, must regulate their intracellular levels of these elements to satisfy their physiological needs while avoiding harm. It is therefore not surprising that the host capitalizes on both the essentiality and toxicity of transition metals to defend against bacterial invaders. This Review discusses established and emerging paradigms in nutrient metal homeostasis at the pathogen-host interface.

  15. Critical behavior in the hydrogen insulator-metal transition

    Science.gov (United States)

    Hemley, R. J.; Mao, H. K.

    1990-01-01

    The vibrational Raman spectrum of solid hydrogen has been measured from 77 to 295 K in the vicinity of the recently observed insulator-metal transition and low-temperature phase transition at 150 gigapascals. The measurements provide evidence for a critical point in the pressure-temperature phase boundary of the low-temperature transition. The result suggests that below the critical temperature the insulator-metal transition changes from continuous to discontinuous, consistent with the general criteria originally proposed by Mott (1949) for metallization by band-gap closure. The effect of temperature on hydrogen metallization closely resembles that of the lower-pressure insulator-metal transitions in doped V2O3 alloys.

  16. Transition metal chalcogenides: ultrathin inorganic materials with tunable electronic properties.

    Science.gov (United States)

    Heine, Thomas

    2015-01-20

    CONSPECTUS: After the discovery of graphene and the development of powerful exfoliation techniques, experimental preparation of two-dimensional (2D) crystals can be expected for any layered material that is known to chemistry. Besides graphene and hexagonal boron nitride (h-BN), transition metal chalcogenides (TMC) are among the most studied ultrathin materials. In particular, single-layer MoS2, a direct band gap semiconductor with ∼1.9 eV energy gap, is popular in physics and nanoelectronics, because it nicely complements semimetallic graphene and insulating h-BN monolayer as a construction component for flexible 2D electronics and because it was already successfully applied in the laboratory as basis material for transistors and other electronic and optoelectronic devices. Two-dimensional crystals are subject to significant quantum confinement: compared with their parent layered 3D material, they show different structural, electronic, and optical properties, such as spontaneous rippling as free-standing monolayer, significant changes of the electronic band structure, giant spin-orbit splitting, and enhanced photoluminescence. Most of those properties are intrinsic for the monolayer and already absent for two-layer stacks of the same 2D crystal. For example, single-layer MoS2 is a direct band gap semiconductor with spin-orbit splitting of 150 meV in the valence band, while the bilayer of the same material is an indirect band gap semiconductor without observable spin-orbit splitting. All these properties have been observed experimentally and are in excellent agreement with calculations based on density-functional theory. This Account reports theoretical studies of a subgroup of transition metal dichalcogenides with the composition MX2, with M = Mo, or W and X = Se or S, also referred to as "MoWSeS materials". Results on the electronic structure, quantum confinement, spin-orbit coupling, spontaneous monolayer rippling, and change of electronic properties in the

  17. In vitro antileukemia, antibacterial and antifungal activities of some 3d metal complexes: chemical synthesis and structure - activity relationships.

    Science.gov (United States)

    Gulea, Aurelian; Poirier, Donald; Roy, Jenny; Stavila, Vitalie; Bulimestru, Ion; Tapcov, Victor; Birca, Maria; Popovschi, Lilia

    2008-12-01

    The present paper describes the synthesis, characterization and in vitro biological evaluation screening of different classes (ammoniacates, dioximates, carboxylates, semi- and thiosemicarbazidates) of Co(II), Co(III), Cu(II), Ni(II), Mn(II), Zn(II) and Fe(III) complexes. Schiff bases were obtained from the reaction of some salicyl aldehydes with, respectively, furoylhydrazine, benzoylhydrazine, semicarbazide, thiosemicarbazide and S-methylthiosemicarbazide to give tridentate ligands containing ONO, ONS or ONN as donor atoms. The synthetic metal complexes are of various geometrical and electronic structures, thermodynamic and thermal stabilities, and magnetic and conductance properties. All complexes, except those of Cu, are octahedral. Some Cu, Co and Mn compounds have a dimeric or a polymeric structure. The composition and structure of complexes were analysed by elemental analysis, IR and (1)H NMR and (13)C NMR spectroscopies, and magnetochemical, thermoanalytical and molar conductance measurements. All ligands and metal complexes were tested as inhibitors of human leukemia (HL-60) cells growth, and the most potent, the Cu(II) complexes, have been also tested for their in vitro antibacterial and antifungal activities. Structure-activity relationships were carried out.

  18. Synergetic effect of host-guest chemistry and spin crossover in 3D Hofmann-like metal-organic frameworks [Fe(bpac)M(CN)4] (M=Pt, Pd, Ni).

    Science.gov (United States)

    Bartual-Murgui, Carlos; Salmon, Lionel; Akou, Amal; Ortega-Villar, Norma A; Shepherd, Helena J; Muñoz, M Carmen; Molnár, Gábor; Real, José Antonio; Bousseksou, Azzedine

    2012-01-09

    The synthesis and characterization of a series of three-dimensional (3D) Hofmann-like clathrate porous metal-organic framework (MOF) materials [Fe(bpac)M(CN)(4)] (M=Pt, Pd, and Ni; bpac=bis(4-pyridyl)acetylene) that exhibit spin-crossover behavior is reported. The rigid bpac ligand is longer than the previously used azopyridine and pyrazine and has been selected with the aim to improve both the spin-crossover properties and the porosity of the corresponding porous coordination polymers (PCPs). The 3D network is composed of successive {Fe[M(CN)(4)]}(n) planar layers bridged by the bis-monodentate bpac ligand linked in the apical positions of the iron center. The large void between the layers, which represents 41.7% of the unit cell, can accommodate solvent molecules or free bpac ligand. Different synthetic strategies were used to obtain a range of spin-crossover behaviors with hysteresis loops around room temperature; the samples were characterized by magnetic susceptibility, calorimetric, Mössbauer, and Raman measurements. The complete physical study reveals a clear relationship between the quantity of included bpac molecules and the completeness of the spin transition, thereby underlining the key role of the π-π stacking interactions operating between the host and guest bpac molecules within the network. Although the inclusion of the bpac molecules tends to increase the amount of active iron centers, no variation of the transition temperature was measured. We have also investigated the ability of the network to accommodate the inclusion of molecules other than water and bpac and studied the synergy between the host-guest interaction and the spin-crossover behavior. In fact, the clathration of various aromatic molecules revealed specific modifications of the transition temperature. Finally, the transition temperature and the completeness of the transition are related to the nature of the metal associated with the iron center (Ni, Pt, or Pd) and also to the

  19. An improved d-band model of the catalytic activity of magnetic transition metal surfaces

    CERN Document Server

    Bhattacharjee, Satadeep; Lee, S C

    2016-01-01

    The d-band center model of Hammer and N{\\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic activity of the magnetically polarized TM surfaces and propose its generalization. We validate the generalized model through comparison of adsorption energies of the NH$_3$ molecule on the surfaces of 3d TMs (V, Cr, Mn, Fe, Co, Ni, Cu and Zn) determined with spin-polarized density functional theory (DFT)-based methods with the predictions of our model. Compared to the conventional d-band model, where the nature of the metal-adsorbate interaction is entirely determined through the energy and the occupation of the d-band center, we emphasize that for the surfaces with high spin polarization, the metal-adsorbate system can be stabilized through a competition of the spin-dependent metal-adsorbate interactions.

  20. Experiments performed with bubbly flow in vertical pipes at different flow conditions covering the transition region: simulation by coupling Eulerian, Lagrangian and 3D random walks models

    Science.gov (United States)

    Muñoz-Cobo, José; Chiva, Sergio; El Aziz Essa, Mohamed; Mendes, Santos

    2012-08-01

    Two phase flow experiments with different superficial velocities of gas and water were performed in a vertical upward isothermal cocurrent air-water flow column with conditions ranging from bubbly flow, with very low void fraction, to transition flow with some cap and slug bubbles and void fractions around 25%. The superficial velocities of the liquid and the gas phases were varied from 0.5 to 3 m/s and from 0 to 0.6 m/s, respectively. Also to check the effect of changing the surface tension on the previous experiments small amounts of 1-butanol were added to the water. These amounts range from 9 to 75 ppm and change the surface tension. This study is interesting because in real cases the surface tension of the water diminishes with temperature, and with this kind of experiments we can study indirectly the effect of changing the temperature on the void fraction distribution. The following axial and radial distributions were measured in all these experiments: void fraction, interfacial area concentration, interfacial velocity, Sauter mean diameter and turbulence intensity. The range of values of the gas superficial velocities in these experiments covered the range from bubbly flow to the transition to cap/slug flow. Also with transition flow conditions we distinguish two groups of bubbles in the experiments, the small spherical bubbles and the cap/slug bubbles. Special interest was devoted to the transition region from bubbly to cap/slug flow; the goal was to understand the physical phenomena that take place during this transition A set of numerical simulations of some of these experiments for bubbly flow conditions has been performed by coupling a Lagrangian code, that tracks the three dimensional motion of the individual bubbles in cylindrical coordinates inside the field of the carrier liquid, to an Eulerian model that computes the magnitudes of continuous phase and to a 3D random walk model that takes on account the fluctuation in the velocity field of the

  1. Transition metal-free olefin polymerization catalyst

    Science.gov (United States)

    Sen, Ayusman; Wojcinski, II, Louis M.; Liu, Shengsheng

    2001-01-01

    Ethylene and/or propylene are polymerized to form high molecular weight, linear polymers by contacting ethylene and/or propylene monomer, in the presence of an inert reaction medium, with a catalyst system which consists essentially of (1) an aluminum alkyl component, such as trimethylaluminum, triethylaluminum, triisobutylaluminum, tri-n-octylaluminum and diethylaluminum hydride and (2) a Lewis acid or Lewis acid derivative component, such as B (C.sub.6 F.sub.5).sub.3, [(CH.sub.3).sub.2 N (H) (C.sub.6 H.sub.5)].sup.+ [B (C.sub.6 F.sub.5)4].sup.-, [(C.sub.2 H.sub.5).sub.3 NH].sup.+ [B C.sub.6 F.sub.5).sub.4 ],.sup.-, [C(C.sub.6 F.sub.5).sub.3 ].sup.+ [B(C.sub.6 F.sub.5).sub.4 ].sup.-, (C.sub.2 H.sub.5).sub.2 Al(OCH.sub.3), (C.sub.2 H.sub.5).sub.2 Al(2,6-di-t-butyl-4-methylphenoxide), (C.sub.2 H.sub.5)Al(2,6 -di-t-butylphenoxide).sub.2, (C.sub.2 H.sub.5).sub.2 Al(2,6-di-t-butylphonoxide) , 2,6 -di-t-butylphenol.multidot.methylaluminoxane or an alkylaluminoxane, and which may be completely free any transition metal component(s).

  2. Energetic characteristics of transition metal complexes.

    Science.gov (United States)

    Wojewódka, Andrzej; Bełzowski, Janusz; Wilk, Zenon; Staś, Justyna

    2009-11-15

    Ten transition metal nitrate and perchlorate complexes of hydrazine and ethylenediamine were synthesized, namely [Cu(EN)(2)](ClO(4))(2), [Co(EN)(3)](ClO(4))(3), [Ni(EN)(3)](ClO(4))(2), [Hg(EN)(2)](ClO(4))(2), [Cr(N(2)H(4))(3)](ClO(4))(3), [Cd(N(2)H(4))(3)](ClO(4))(2), [Ni(N(2)H(4))(3)](NO(3))(2), [Co(N(2)H(4))(3)](NO(3))(3), [Zn(N(2)H(4))(3)](NO(3))(2), and [Cd(N(2)H(4))(3)](NO(3))(2) based on the lines of the literature reported methods. All of them were tested with applying underwater detonation test and further compared to the typical blasting explosives: RDX, HMX, TNT and PETN. From the above presented complexes [Ni(N(2)H(4))(3)](NO(3))(2) (called NHN) and [Co(N(2)H(4))(3)](NO(3))(3) (called CoHN) are known as primary explosives and can be used as the standard explosives. Explosion parameters, such as shock wave overpressure, shock wave energy equivalent and bubble energy equivalent, were determined. Evaluated energetic characteristics of the tested compounds are comparable to those of the classic high explosives and are even enhanced in some cases.

  3. The Intriguing Properties of Transition Metal Oxides

    Science.gov (United States)

    Hoch, Michael J. R.

    2007-05-01

    Since the discovery of high-temperature superconductivity in the cuprates twenty years ago, there has been a resurgence of interest in the transition metal oxides. Work on these systems has been driven both by the fascinating properties that these materials exhibit and by potential applications in technology. A brief general review of the perovskites and their electronic structures is given. This is followed by a discussion of the properties of magnetic oxide systems ABO3 (A=La; B=Mn or Co), specifically focusing on the doped manganites (e.g. La1-x SrxMnO3) and cobaltites (e.g. La1-xSrxCoO3), in which mixed valence states and double exchange are important. Competing electron localizing and delocalizing effects result in rich phase diagrams and interesting transport properties with large magnetoresistance effects. Nanoscale phase separation has been found for a range of x values using a variety of techniques, such as nuclear magnetic resonance and neutron scattering. These discoveries have provided an increased understanding of the role of the interacting magnetic, electronic and lattice structures in these systems.

  4. Transition-Metal Hydride Radical Cations.

    Science.gov (United States)

    Hu, Yue; Shaw, Anthony P; Estes, Deven P; Norton, Jack R

    2016-08-10

    Transition-metal hydride radical cations (TMHRCs) are involved in a variety of chemical and biochemical reactions, making a more thorough understanding of their properties essential for explaining observed reactivity and for the eventual development of new applications. Generally, these species may be treated as the ones formed by one-electron oxidation of diamagnetic analogues that are neutral or cationic. Despite the importance of TMHRCs, the generally sensitive nature of these complexes has hindered their development. However, over the last four decades, many more TMHRCs have been synthesized, characterized, isolated, or hypothesized as reaction intermediates. This comprehensive review focuses on experimental studies of TMHRCs reported through the year 2014, with an emphasis on isolated and observed species. The methods used for the generation or synthesis of TMHRCs are surveyed, followed by a discussion about the stability of these complexes. The fundamental properties of TMHRCs, especially those pertaining to the M-H bond, are described, followed by a detailed treatment of decomposition pathways. Finally, reactions involving TMHRCs as intermediates are described.

  5. Theoretical dipole moments for the first-row transition metal hydrides

    Science.gov (United States)

    Chong, D. P.; Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.; Walch, S. P.

    1986-01-01

    Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.

  6. 3D Animation Essentials

    CERN Document Server

    Beane, Andy

    2012-01-01

    The essential fundamentals of 3D animation for aspiring 3D artists 3D is everywhere--video games, movie and television special effects, mobile devices, etc. Many aspiring artists and animators have grown up with 3D and computers, and naturally gravitate to this field as their area of interest. Bringing a blend of studio and classroom experience to offer you thorough coverage of the 3D animation industry, this must-have book shows you what it takes to create compelling and realistic 3D imagery. Serves as the first step to understanding the language of 3D and computer graphics (CG)Covers 3D anim

  7. 3D video

    CERN Document Server

    Lucas, Laurent; Loscos, Céline

    2013-01-01

    While 3D vision has existed for many years, the use of 3D cameras and video-based modeling by the film industry has induced an explosion of interest for 3D acquisition technology, 3D content and 3D displays. As such, 3D video has become one of the new technology trends of this century.The chapters in this book cover a large spectrum of areas connected to 3D video, which are presented both theoretically and technologically, while taking into account both physiological and perceptual aspects. Stepping away from traditional 3D vision, the authors, all currently involved in these areas, provide th

  8. Numerical Simulation and Analysis on 3D Temperature Field of the Metal Ablated with Femtosecond Pulse Laser

    Energy Technology Data Exchange (ETDEWEB)

    Yang Li; Yang Wei [Science College, Civil Aviation University of China, Tianjin 300300 (China); Wang Chingyue, E-mail: y_lyang@yahoo.com.cn [Key Laboratory of Opto-electronic Information Science and Technology, Ministry of Education, Tianjin University, Tianjin 300072 (China)

    2011-02-01

    To describe femtosecond laser ablation on the metal, numerical simulation on the basis of the double-temperature equation for three-dimension temperature field of the copper ablated with femtosecond pulse laser was performed by finite-difference method. Based on imbalance of the electronic and lattice's temperatures, the calefactive process of the electron and the lattice was obtained, respectively. The dependence of the electron-lattice coupling time on irradiated laser fluence was studied. The ablation depth and the ablation radius of the copper for single pulse fluence were calculated. The dependence of the start ablation (phase explosion arises) time of the copper on irradiated laser fluence was studied. The results indicate that the material jet due to phase explosion is earlier and the duration of ablation is longer with the increase of the laser fluence. When the laser fluence is higher than 1.5 J/cm{sup 2} the ablation start time is about 2-3 ps.

  9. Synthesis, structure and electrochemical behavior of a 3D crystalline copper(II) metal-organic framework

    Science.gov (United States)

    Bai, Hong-Ye; Fan, Wei-Qiang; Liu, Chun-Bo; Shi, Wei-Dong; Yan, Yong-Sheng

    2014-05-01

    Using an flexible amide-type tripodal ligand N,N‧,N″-tris(3-pyridyl)-1,3,5-benzenetricarboxamide (L) and 1,4-benzenedicarboxylic acid (H2bdc), a three-dimensional copper(II) metal-organic framework (MOF) formulated as [Cu(bdc)(L)]n has been hydrothermally synthesized and structurally characterized by IR, elemental, X-ray single-crystal diffraction and thermal analysis. The complex crystallizes in the triclinic, space group P - 1, a = 8.891(2) Å, b = 11.760(2) Å, c = 15.348(3) Å, α = 96.73(3)°, β = 105.96(3)°, γ = 106.47(3)°, V = 1446.2(5) Å3, Mr = 666.10, Dc = 1.530 g/cm3, Z = 2, F(000) = 682, GOOF = 1.0560, μ(MoKα) = 0.817 mm-1, R = 0.0366 and wR = 0.0885. The structural analyses reveal that the title compound consists of one Cu(II) atom, two halves of bdc, and one L ligand. Each Cu(II) atom is linked by two bdc ligands and three L ligands to form a three-dimensional network. In addition, the electrochemical behavior of title compound has been studied. CCDC No. 990526.

  10. Solid-solid phase transitions via melting in metals

    Science.gov (United States)

    Pogatscher, S.; Leutenegger, D.; Schawe, J. E. K.; Uggowitzer, P. J.; Löffler, J. F.

    2016-04-01

    Observing solid-solid phase transitions in-situ with sufficient temporal and spatial resolution is a great challenge, and is often only possible via computer simulations or in model systems. Recently, a study of polymeric colloidal particles, where the particles mimic atoms, revealed an intermediate liquid state in the transition from one solid to another. While not yet observed there, this finding suggests that such phenomena may also occur in metals and alloys. Here we present experimental evidence for a solid-solid transition via the formation of a metastable liquid in a `real' atomic system. We observe this transition in a bulk glass-forming metallic system in-situ using fast differential scanning calorimetry. We investigate the corresponding transformation kinetics and discuss the underlying thermodynamics. The mechanism is likely to be a feature of many metallic glasses and metals in general, and may provide further insight into phase transition theory.

  11. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-04-01

    An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic activity are compared side by side and strong evidence found that electronic effects, indicated by significant changes in Pt-Pt and Ru-Ru metal bond lengths at NP surface, and practically unrecognized so far atomic ensemble effects, indicated by distinct stacking of atomic layers near NP surface and prevalence of particular configurations of Pt and Ru atoms in these layers, contribute to the

  12. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts.

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-05-07

    An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic activity are compared side by side and strong evidence found that electronic effects, indicated by significant changes in Pt-Pt and Ru-Ru metal bond lengths at NP surface, and practically unrecognized so far atomic ensemble effects, indicated by distinct stacking of atomic layers near NP surface and prevalence of particular configurations of Pt and Ru atoms in these layers, contribute to the

  13. Predicting welding residual stresses in a dissimilar metal girth welded pipe using 3D finite element model with a simplified heat source

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Dean, E-mail: deandeng@cqu.edu.c [College of Materials Science and Engineering, Chongqing University, Shazheng Street 174, Shapingba, Chongqing 400044 (China); Kiyoshima, Shoichi [Research Center of Computational Mechanics, Inc., Togoshi NI-Bldg., 1-7-1 Togoshi, Shinagawa-ku, Tokyo 142-0041 (Japan); Ogawa, Kazuo [Japan Nuclear Energy Safety Organization, TOKYU REIT Toranomon Bldg, 3-17-1, Toranomon, Minato-ku, Tokyo 105-0001 (Japan); Yanagida, Nobuyoshi [Hitachi Ltd. 1-1, Saiwa-cho 3-chome, Hitachi-shi, Ibaraki-ken 317-8511 (Japan); Saito, Koichi [Hitachi-GE Nuclear Energy, Ltd. 2-2, Omika-cho, 5-chome, Hitachi-shi, Ibaraki-ken 319-1221 (Japan)

    2011-01-15

    Research highlights: Welding residual stresses have asymmetrical distributions in the dissimilar metal pipe. Variable length heat source model can largely save computing time. Besides welding, other thermal processes also affect residual stresses. - Abstract: Dissimilar metal welds are commonly used in nuclear power plants to connect low alloy steel components and austenitic stainless steel piping systems. The integrity assessment and life estimation for such welded structures require consideration of residual stresses induced by manufacturing processes. Because the fabrication process of dissimilar metal weld joints is considerably complex, it is very difficult to accurately predict residual stresses. In this study, both numerical simulation technology and experimental method were used to investigate welding residual stress distribution in a dissimilar metal pipe joint with a medium diameter, which were performed by a multi-pass welding process. Firstly, an experimental mock-up was fabricated to measure the residual stress distributions on the inside and the outside surfaces. Then, a time-effective 3-D finite element model was developed to simulate welding residual stresses through using a simplified moving heat source. The simplified heat source method could complete the thermo-mechanical analysis in an acceptable time, and the simulation results generally matched the measured data near the weld zone. Through comparing the simulation results and the experimental measurements, we can infer that besides the multi-pass welding process other key manufacturing processes such as cladding, buttering and heat treatment should also be taken into account to accurately predict residual stresses in the whole range of the dissimilar metal pipe.

  14. 3D models of epithelial-mesenchymal transition in breast cancer metastasis: high-throughput screening assay development, validation, and pilot screen.

    Science.gov (United States)

    Li, Qun; Chen, Chaoyu; Kapadia, Amit; Zhou, Qiong; Harper, Mary Kay; Schaack, Jerome; LaBarbera, Daniel V

    2011-02-01

    Despite advancements in therapies developed for the treatment of cancer, patient prognosis and mortality rates have improved minimally, and metastasis remains the primary cause of cancer mortality worldwide. An underlying mechanism promoting metastasis in many types of cancer is epithelial-mesenchymal transition (EMT). Here the authors report a novel 3D model of EMT and metastatic breast cancer suitable for high-throughput screening (HTS) drug discovery. The primary assay incorporates the expression of the prognostic biomarker vimentin, as a luciferase reporter of EMT, in basil-like/triple-negative MDA-MB-231 breast carcinoma spheroids. Using this model, the authors developed a number of known antitumor agents as control modulators of EMT. U0126, PKC412, PF2341066, dasatinib, and axitinib downregulated vimentin expression by 70% to 90% as compared to untreated spheroids. Counterassays were developed to measure spheroid viability and the invasive potential of MDA-MB-231 spheroids after small-molecule treatment and used to confirm hits from primary screening. Finally, the authors conducted a pilot screen to validate this model for HTS using a purified library of marine secondary metabolites. From 230 compounds screened, they obtained a Z' score of 0.64, indicative of an excellent assay, and confirmed 4 hits, including isonaamidine B, papuamine, mycalolide E, and jaspamide. This HTS model demonstrates the potential to identify small-molecule modulators of EMT that could be used to discover novel antimetastatic agents for the treatment of cancer.

  15. Enthalpies of Formation of Transition Metal Diborides: A First Principles Study

    Directory of Open Access Journals (Sweden)

    Catherine Colinet

    2015-11-01

    Full Text Available The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms.

  16. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    Abstract: The vacancy formation energy and the vacancy formation volume of the 3d, 4d, and 5d transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-N locally self-consistent Green's-function method in conjunction with a supercell...... energy through a transition-metal series and the effects of crystal and magnetic structure are investigated and discussed. [S0163-1829(99)07717-6]....... approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  17. Non-Achievability of Metal-Insulator Transition in Two-Dimensional Systems

    Institute of Scientific and Technical Information of China (English)

    A. John Peter

    2006-01-01

    @@ We present a simple demonstration of the non feasibility of metal-insulator transition in an exactly two-dimensional (2D) system. The Hartree-Fock potential in the 3D system is suitably modified and presented for the 2D case.The many body effects are included in the screening function, and binding energies of a donor are obtained as a function of impurity concentration so as to find out the possible way leading metal-insulator transition in the 2D system. While solving for the binding energy for a shallow donor in an isolated well of a GaAs/Ga1-x Als As superlattice system within the effective mass approximation, it leads to unphysical results for higher concentrations.

  18. Direct Evidence of the Symmetry Change of Co-3d Orbitals Associated with the Spin-State Transition in LaCoO3 by X-ray Compton Scattering

    Science.gov (United States)

    Kobayashi, Yoshihiko; Sakurai, Yoshiharu; Itou, Masayoshi; Sato, Keisuke; Asai, Kichizo

    2015-11-01

    We have investigated the electron momentum density of Co-3d electrons in LaCoO3 using X-ray Compton scattering in order to demonstrate the symmetry change of the Co(3d) electron orbital states through the spin-state transition. The electron momentum density reconstructed from the Compton profiles indicates the symmetry change in the 3d electron-orbital states between below and above 100 K, which provides the first microscopic direct evidence for the orbital symmetry change of occupied electronic state associated with the spin-state transition in LaCoO3. The reproduced electron orbital states show a covalent bond with O-2p orbitals, which is responsible for the collectiveness in the characteristics of the spin-state transition.

  19. Doppler-free intermodulated fluorescence spectroscopy of $^4He$ $2^3P-3^{1,3}D$ transitions at 588 nm with a one-watt compact laser system

    CERN Document Server

    Luo, Pei-Ling; Feng, Yan; Wang, Li-Bang; Shy, Jow-Tsong

    2015-01-01

    We have demonstrated Doppler-free intermodulated fluorescence spectroscopy of helium $2^3P-3^{1,3}D$ transitions in an rf discharged sealed-off cell using a compact laser system at 588 nm. An external cavity diode laser at 1176 nm was constructed to seed a Raman fiber amplifier. Laser power of more than one watt at 588 nm was produced by frequency doubling of the fiber amplifier output using a MgO:PPLN crystal. A doubling efficiency of 23 % was achieved. The power-dependent spectra of the $2^3P-3^3D$ transitions were investigated. Furthermore, the Doppler-free spectrum of the spin-forbidden $2^3P-3^1D$ transitions was observed for the first time. Our results are crucial towards precision test of QED atomic calculations, especially for improving the determination of the helium $3^1D-3^3D$ separation.

  20. In situ synthesized 3D heterometallic metal-organic framework (MOF) as a high-energy-density material shows high heat of detonation, good thermostability and insensitivity.

    Science.gov (United States)

    Feng, Yaya; Liu, Xiangyu; Duan, Linqiang; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Yang, Xuwu; Gao, Shengli

    2015-02-07

    A reticular 3D heterometallic metal-organic framework (MOF), [Cu4Na(Mtta)5(CH3CN)]n () (N% = 40.08%), has been synthesized, using a 5-methyl tetrazole (Mtta) ligand formed from acetonitrile and azide, through in situ synthesis and structurally characterized by X-ray single crystal diffraction. The fluorescence spectra demonstrate that undergoes an interesting structural transformation in aqueous solution, yielding the compound [Cu4Na(Mtta)5H2O]n () as confirmed by (1)H NMR, IR and PXRD. Thermoanalysis showed that possesses excellent thermostability up to 335 °C. The calculated detonation properties and the sensitivity test illustrate that compound could be used as a potential explosive. In addition, the non-isothermal kinetics for were studied using the Kissinger and Ozawa-Doyle methods. The enthalpy of formation was obtained from the determination of the constant-volume combustion energy.

  1. Tethered Transition Metals Promoted Photocatalytic System for Efficient Hydrogen Evolutions

    KAUST Repository

    Takanabe, Kazuhiro

    2015-03-05

    The present invention is directed, at least in part, to a process for improving the efficiency of a photocatalyst (a semiconductor photocatalyst) by tethering (depositing) a metal (e.g., metal ions of a late transition metal, such as nickel) to the semiconductor (photocatalyst) surface through the use of an organic ligand. More specifically, 1,2-ethanedithiol (EDT) functions as an excellent molecular linker (organic ligand) to attach a transition metal complex (e.g., nickel (Ni.sup.2+ ions)) to the semiconductor surface, which can be in the form of a cadmium sulfide surface. The photocatalyst has particular utility in generating hydrogen from H.sub.2S.

  2. Extended least-squares analysis of heat capacities incorporating the effect of phase transitions and its application to the deuteration-induced phase transition in Rb{sub 3}D(SO{sub 4}){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Matsuo, Takasuke; Tanaka, Nobuki; Fukai, Mari; Yamamuro, Osamu; Inaba, Akira; Ichikawa, Mizuhiko

    2003-06-26

    A non-linear least-squares method of analysis has been developed for the heat capacities of solids undergoing phase transitions. It utilizes harmonic heat capacity functions corrected for thermal expansion. The unique feature of the method is that it incorporates the effect of a gradual phase transition in the fitting function for the low temperature phase. Compact expressions approximating the Debye function and the Ising model heat capacity function have been derived and presented in practical forms for use in the Kaleidagraph software. The method has been tested on the heat capacity of sodium chloride (which lacks a phase transition) and tri-rubidium deuterium disulfate (Rb{sub 3}D(SO{sub 4}){sub 2}, TRDS) which undergoes a phase transition at 78.5 K in the deuterated form but not in the normal hydrogenous form. The excess entropy based on the fitting was 5.27 J K{sup -1} mol{sup -1}, close enough to R ln 2=5.76 J K{sup -1} mol{sup -1} to suggest an order-disorder mechanism for the phase transition.

  3. The metallicities of stars with and without transiting planets

    DEFF Research Database (Denmark)

    Buchhave, Lars A.; Latham, David W.

    2015-01-01

    Host star metallicities have been used to infer observational constraints on planet formation throughout the history of the exoplanet field. The giant planet metallicity correlation has now been widely accepted, but questions remain as to whether the metallicity correlation extends to the small...... terrestrial-sized planets. Here, we report metallicities for a sample of 518 stars in the Kepler field that have no detected transiting planets and compare their metallicity distribution to a sample of stars that hosts small planets (). Importantly, both samples have been analyzed in a homogeneous manner...... using the same set of tools (Stellar Parameters Classification tool). We find the average metallicity of the sample of stars without detected transiting planets to be and the sample of stars hosting small planets to be . The average metallicities of the two samples are indistinguishable within...

  4. Mechanisms of transition-metal gettering in silicon

    Energy Technology Data Exchange (ETDEWEB)

    MYERS JR.,SAMUEL M.; SEIBT,M.; SCHROTER,W.

    2000-03-23

    The atomic process, kinetics, and equilibrium thermodynamics underlying the gettering of transition-metal impurities in Si are reviewed from a mechanistic perspective. Methods for mathematical modeling of gettering are reviewed and illustrated. Needs for further research are discussed.

  5. On metal-insulator transition in cubic fullerides

    Science.gov (United States)

    Iwahara, Naoya; Chibotaru, Liviu

    The interplay between degenerate orbital and electron correlation is a key to characterize the electronic phases in, for example, transition metal compounds and alkali-doped fullerides. Besides, the degenerate orbital couples to spin and lattice degrees of freedom ,giving rise to exotic phenomena. Here, we develop the self-consistent Gutzwiller approach for the simultaneous treatment of the Jahn-Teller effect and electron correlation, and apply the methodology to reveal the nature of the ground electronic state of fullerides. For small Coulomb repulsion on site U, the fulleride is quasi degenerate correlated metal. With increase of U, we found the quantum phase transition from the metallic phase to JT split phase. In the latter, the Mott transition (MT) mainly develops in the half-filled subband, whereas the empty and the completely filled subbands are almost uninvolved. Therefore, we can qualify the metal-insulator transition in fullerides as an orbital selective MT induced by JT effect.

  6. Trends in catalytic NO decomposition over transition metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Rass-Hansen, Jeppe

    2007-01-01

    The formation of NOx from combustion of fossil and renewable fuels continues to be a dominant environmental issue. We take one step towards rationalizing trends in catalytic activity of transition metal catalysts for NO decomposition by combining microkinetic modelling with density functional...... theory calculations. We show specifically why the key problem in using transition metal surfaces to catalyze direct NO decomposition is their significant relative overbinding of atomic oxygen compared to atomic nitrogen....

  7. Transition-Metal-Free Biomolecule-Based Flexible Asymmetric Supercapacitors.

    Science.gov (United States)

    Yang, Yun; Wang, Hua; Hao, Rui; Guo, Lin

    2016-09-01

    A transition-metal-free asymmetric supercapacitor (ASC) is successfully fabricated based on an earth-abundant biomass derived redox-active biomolecule, named lawsone. Such an ASC exhibits comparable or even higher energy densities than most of the recently reported transition-metal-based ASCs, and this green ASC generation from renewable resources is promising for addressing current issues of electronic hazard processing, high cost, and unsustainability.

  8. Laser-ignited frontal polymerization of shape-controllable poly(VI-co-AM) hydrogels based on 3D templates toward adsorption of heavy metal ions

    Science.gov (United States)

    Fan, Suzhen; Liu, Sisi; Wang, Xiao-Qiao; Wang, Cai-Feng; Chen, Su

    2016-06-01

    Given the increasing heavy metal pollution issue, fast preparation of polymeric hydrogels with excellent adsorption property toward heavy metal ions is very attractive. In this work, a series of poly( N-vinylimidazole-co-acrylamide) (poly(VI-co-AM)) hydrogels were synthesized via laser-ignited frontal polymerization (LIFP) for the first time. The dependence of frontal velocity and temperature on two factors monomer ratios and initiator concentrations was systematically investigated. Poly(VI-co-AM) hydrogels with any self-supporting shapes can be synthesized by a one-step LIFP in seconds through the application of 3D templates. These shape-persistent hydrogels are pH-responsive and exhibit excellent adsorption/desorption characteristics toward Mn(II), Zn(II), Cd(II), Ni(II), Cu(II) and Co(II) ions, and the adsorption conformed to the pseudo-second-order kinetic model. The reusability of the hydrogels toward mental ions adsorption was further researched, which suggested that the hydrogels can be reused without serious decrease in adsorption capacity. This work might open a promising strategy to facilely prepare shape-controllable hydrogels and expand the application of LIFP.

  9. 3D origami electrochemical device for sensitive Pb(2+) testing based on DNA functionalized iron-porphyrinic metal-organic framework.

    Science.gov (United States)

    Wang, Xiu; Yang, Chunlei; Zhu, Shaojun; Yan, Mei; Ge, Shenguang; Yu, Jinghua

    2017-01-15

    A highly sensitive electrochemical (EC) biosensor combined with a 3D origami device for detection of Pb(2+)was developed based on novel Au nanoparticles modified paper working electrode (Au-PWE) as sensor platform and DNA functionalized iron-porphyrinic metal-organic framework ((Fe-P)n-MOF-Au-GR) hybrids as signal probes. In the presence of Pb(2+), GR could be specifically cleaved at the ribonucleotide (rA) site, which produced the short (Fe-P)n-MOF-linked oligonucleotide fragment to hybridize with hairpin DNA immobilized on the surface of Au-PWE. Because of the mimic peroxidase property of (Fe-P)n-MOF, enzymatically amplified electrochemical signal was obtained to offer the sensitive detection of Pb(2+). In addition, benefiting from the Pb(2+) dependent GR, the proposed assay could selectively detect Pb(2+) in the presence of other metal ions. This method showed a good linear relationship between the current response and the Pb(2+) concentration ranging from 0.03 to 1000nmolL(-1) with a detection limit of 0.02nmolL(-1). The Au-PWE based electrochemical sensor along with the (Fe-P)n-MOF-Au-GR probe exhibited the advantages of low-cost, simple fabrication, high sensitivity and selectivity, providing potential application of real-time Pb(2+) detection both in environmental and biological samples.

  10. Electronic and magnetic properties of 1T-HfS2 by doping transition-metal atoms

    Science.gov (United States)

    Zhao, Xu; Wang, Tianxing; Wang, Guangtao; Dai, Xianqi; Xia, Congxin; Yang, Lin

    2016-10-01

    We explored the electronic and magnetic properties of 1T-HfS2 doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS2. Numerical results show that the pristine 1T-HfS2 is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p-d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS2 can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS2 (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS2 under S-rich experimental conditions. In contrast, V-doped HfS2 has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS2 is ideal for spin injection, which is important for application in semiconductor spintronics.

  11. ALLOYING-DRIVEN PHASE STABILITY IN GROUP-VB TRANSITION METALS UNDER COMPRESSION

    Energy Technology Data Exchange (ETDEWEB)

    Landa, A; Soderlind, P

    2011-04-11

    The change in phase stability of Group-VB (V, Nb, and Ta) transition metals due to pressure and alloying is explored by means of first-principles electronic-structure calculations. It is shown that under compression stabilization or destabilization of the ground-state body-centered cubic (bcc) phase of the metal is mainly dictated by the band-structure energy that correlates well with the position of the Kohn anomaly in the transverse acoustic phonon mode. The predicted position of the Kohn anomaly in V, Nb, and Ta is found to be in a good agreement with data from the inelastic x-ray or neutron scattering measurements. In the case of alloying the change in phase stability is defined by the interplay between the band-structure and Madelung energies. We show that band-structure effects determine phase stability when a particular Group-VB metal is alloyed with its nearest neighbors within the same d-transition series: the neighbor with less and more d electrons destabilize and stabilize the bcc phase, respectively. When V is alloyed with neighbors of a higher (4d- or 5d-) transition series, both electrostatic Madelung and band-structure energies stabilize the body-centered-cubic phase. The opposite effect (destabilization) happens when Nb or Ta is alloyed with neighbors of the 3d-transition series.

  12. 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.

  13. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p){sup 3}P{sub 2}-(5s4d){sup 3}D{sub 2} transition

    Energy Technology Data Exchange (ETDEWEB)

    Mickelson, P G; De Escobar, Y N Martinez; Anzel, P; DeSalvo, B J; Nagel, S B; Traverso, A J; Yan, M; Killian, T C, E-mail: killian@rice.ed [Department of Physics and Astronomy, Rice University, Houston, TX 77251 (United States)

    2009-12-14

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p){sup 3}P{sub 2}-(5s4d){sup 3}D{sub 2} transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p){sup 3}P{sub 2} dark state are repumped back into the (5s{sup 2}){sup 1}S{sub 0} ground state. Spectroscopy of {sup 84}Sr, {sup 86}Sr, {sup 87}Sr and {sup 88}Sr improves the value of the (5s5p){sup 3}P{sub 2}-(5s4d){sup 3}D{sub 2} transition frequency and determines the isotope shifts for the transition accurately enough to guide laser-cooling experiments with less abundant isotopes.

  14. Direct NO decomposition over stepped transition-metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.

    2007-01-01

    We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Bronsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation...

  15. The transition to the metallic state in low density hydrogen.

    Science.gov (United States)

    McMinis, Jeremy; Morales, Miguel A; Ceperley, David M; Kim, Jeongnim

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3) a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results.

  16. Thermal metal-insulator transition in a helical topological superconductor

    OpenAIRE

    Fulga, I. C.; Akhmerov, A. R.; Tworzydło, J.; Béri, B.; Beenakker, C. W. J.

    2012-01-01

    Two-dimensional superconductors with time-reversal symmetry have a Z_2 topological invariant, that distinguishes phases with and without helical Majorana edge states. We study the topological phase transition in a class-DIII network model, and show that it is associated with a metal-insulator transition for the thermal conductance of the helical superconductor. The localization length diverges at the transition with critical exponent nu approx 2.0, about twice the known value in a chiral supe...

  17. K-CO on Transition Metals: A Local Ionic Interaction.

    Science.gov (United States)

    1987-05-01

    A-Rli8t 342 K-CO ON TRANSITION METALS- A LOCAL IONIC INTERACTION i/i (U) PENNSYLVANIA UNIV PHILADELPHIA DEPT OF PHYSICS C H PATTERSON ET AL MAY 87 TR...CO on Transition Metals: A Local Ionic Interaction by Charles H. Patterson, Peter A. Schultz, and Richard P. Messmer Abstract Submitted for the...administrator. 87 9 1 011 K-CO on Transition Metalss A Local Ionic Interaction Charles H. Patterson and 0 Peter A. Schultz III Department of Physics (a) D

  18. Melting of bcc Transition Metals and Icosahedral Clustering

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M; Boehler, R; Japel, S

    2006-05-26

    In contrast to polyvalent metals, transition metals have low melting slopes(dT/dP) that are due to partially filled d-bands that allow for a lowering of liquid phase energy through s-d electron transfer and the formation of local structures. In the case of bcc transition metals we show the apparent discrepancy of DAC melting measurements with shock melting of Mo can be understood by reexamining the shock data for V and Ta and introducing the presence of an icosahedral short range order (ISRO) melt phase.

  19. Metal-Insulator Transition in C60-Polymers

    CERN Document Server

    Harigaya, K

    1995-01-01

    Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. We find that electronic structures change among direct-gap insulators and the metal, depending on the degree of pi-conjugations. High pressure experiments could observe such pressure-induced metal-insulator transitions.

  20. Textural and morphological studies of transition metal doped SBA-15 by co-condensation method

    Indian Academy of Sciences (India)

    P H K Charan; G Ranga Rao

    2015-05-01

    The 3d transition metals were incorporated into SBA-15 matrix by co-condensation synthesis method. Very low concentrations of metals were introduced into silica framework by maintaining the metal to silica ratio in the synthesis gel at 0.01. The difference in hydrolysis rates of metal and silica precursors have led to textural modifications while demonstrating the structural integrity akin to pristine SBA-15. The physicochemical properties obtained offer some insights into the P123 micelle aggregation and mechanism of formation of silica network in the presence of metal salts under similar synthesis conditions of pure SBA-15. The metal doping into SBA-15 leads to increased pore diameters. Higher lattice constants (a0) observed in these samples are attributed to the increased pore wall thickness. The significant retention of the hexagonal mesostructure seen in LXRD indicates diminutive influence of metal salts at lower concentrations.Macroscopic morphologies studied by SEM show the formation of spheres along with conventional fibre-like rods.

  1. Maximum solid solubility of transition metals in vanadium solvent

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jin-long; FANG Shou-shi; ZHOU Zi-qiang; LIN Gen-wen; GE Jian-sheng; FENG Feng

    2005-01-01

    Maximum solid solubility (Cmax) of different transition metals in metal solvent can be described by a semi-empirical equation using function Zf that contains electronegativity difference, atomic diameter and electron concentration. The relation between Cmax and these parameters of transition metals in vanadium solvent was studied.It is shown that the relation of Cmax and function Zf can be expressed as ln Cmax = Zf = 7. 316 5-2. 780 5 (△X)2 -71. 278δ2 -0. 855 56n2/3. The factor of atomic size parameter has the largest effect on the Cmax of the V binary alloy;followed by the factor of electronegativity difference; the electrons concentration has the smallest effect among the three bond parameters. Function Zf is used for predicting the unknown Cmax of the transition metals in vanadium solvent. The results are compared with Darken-Gurry theorem, which can be deduced by the obtained function Zf in this work.

  2. Theory of magnetic transition metal nanoclusters on surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lounis, S.

    2007-04-17

    This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

  3. IZDELAVA TISKALNIKA 3D

    OpenAIRE

    Brdnik, Lovro

    2015-01-01

    Diplomsko delo analizira trenutno stanje 3D tiskalnikov na trgu. Prikazan je razvoj in principi delovanja 3D tiskalnikov. Predstavljeni so tipi 3D tiskalnikov, njihove prednosti in slabosti. Podrobneje je predstavljena zgradba in delovanje koračnih motorjev. Opravljene so meritve koračnih motorjev. Opisana je programska oprema za rokovanje s 3D tiskalniki in komponente, ki jih potrebujemo za izdelavo. Diploma se oklepa vprašanja, ali je izdelava 3D tiskalnika bolj ekonomična kot pa naložba v ...

  4. Metal selectivity determinants in a family of transition metal transporters.

    Science.gov (United States)

    Podar, Dorina; Scherer, Judith; Noordally, Zeenat; Herzyk, Pawel; Nies, Dietrich; Sanders, Dale

    2012-01-27

    Metal tolerance proteins (MTPs) are plant members of the cation diffusion facilitator (CDF) transporter family involved in cellular metal homeostasis. Members of the CDF family are ubiquitously found in all living entities and show principal selectivity for Zn(2+), Mn(2+), and Fe(2+). Little is known regarding metal selectivity determinants of CDFs. We identified a novel cereal member of CDFs in barley, termed HvMTP1, that localizes to the vacuolar membrane. Unlike its close relative AtMTP1, which is highly selective for Zn(2+), HvMTP1 exhibits selectivity for both Zn(2+) and Co(2+) as assessed by its ability to suppress yeast mutant phenotypes for both metals. Expression of HvMTP1/AtMTP1 chimeras in yeast revealed a five-residue sequence within the AtMTP1 N-segment of the His-rich intracytoplasmic loop that confines specificity to Zn(2+). Furthermore, mutants of AtMTP1 generated through random mutagenesis revealed residues embedded within transmembrane domain 3 that additionally specify the high degree of Zn(2+) selectivity. We propose that the His-rich loop, which might play a role as a zinc chaperone, determines the identity of the metal ions that are transported. The residues within transmembrane domain 3 can also influence metal selectivity, possibly through conformational changes induced at the cation transport site located within the membrane or at the cytoplasmic C-terminal domain.

  5. A 3D chiral metal-organic framework based on left-handed helices containing 3-amino-1 H-1,2,4-triazole ligand

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Bing, E-mail: bliu_1203@163.com [College of Chemistry and Chemical Engineering, Shaanxi University of Sciences and Technology, Xi’an, 710021 Shaanxi (China); Yang, Tian-Yi [The High School Affricated to Shaanxi Normal University, Xi’an, 710061 Shaanxi (China); Feng, Hui-Jun; Zhang, Zong-Hui [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 Shaanxi (China); Xu, Ling, E-mail: xuling@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 Shaanxi (China)

    2015-10-15

    A chiral metal-organic framework, [Cu(atr)(OH)]·0.5H{sub 2}O·0.5en (1) (Hatr=3-amino-1 H-1,2,4-triazole, en=ethylenediamine), was constructed via diffusion reaction of the achiral Hatr ligand and CuSO{sub 4} as starting materials. Compound 1 crystallizes in the chiral space group P3{sub 2}21 and features a porous metal-organic framework with 44.1% solvent-accessible volume fabricated by left-handed helices with a pitch height of l{sub p}=10.442 Å. Six helices gather around in a cycle forming a large honeycomb channel with a 6.58 Å inner diameter. Cu(II) center and atr{sup ‒} ligand regarded as 3-connected nodes, compound 1 can be simplified to a 3-c uninodal (4.12{sup 2}) (qtz-h) topological network. A gradual decreasing in the magnetic moment depending on temperature decreasing indicates an antiferromagnetic interaction in 1. The powder XRD confirms the bulk sample is a single crystal pure phase, and the thermogravimetric analysis shows the thermal stability of 1 is up to ca. 240 °C. - Highlights: • The present 3D chiral MOF is built from achiral Hatr ligand. • Six left-handed helices gather into a honeycomb channel in chiral sp P3{sub 2}21. • Compound 1 shows a 3-c uninodal (4.12{sup 2}) or qtz-h topological network. • Compound 1 indicates an antiferromagnetic interaction.

  6. 3d-4f Metal-Organic Framework with Dual Luminescent Centers That Efficiently Discriminates the Isomer and Homologues of Small Organic Molecules.

    Science.gov (United States)

    Zeng, Guang; Xing, Shanghua; Wang, Xiuru; Yang, Yulin; Ma, Dingxuan; Liang, Hongwei; Gao, Lu; Hua, Jia; Li, Guanghua; Shi, Zhan; Feng, Shouhua

    2016-02-01

    A 3d-4f luminescent metal-organic framework (MOF), [Tb2(Cu8I8)(C12H8NO2)6(H2O)4]·5C4H8O2 (4), and three analogues {[La2(Cu8I8)(C12H8NO2)6(C4H8O2)2(H2O)2]·3C4H8O2·2H2O (1), [Ce2(Cu8I8)(C12H8NO2)6(H2O)4]·5C4H8O2 (2), and [Eu2(Cu8I8)(C12H8NO2)6(H2O)4]·5C4H8O2 (3)}, were self-assembled from copper(I) halide clusters and lanthanide metal ions with an organic linker [3-(pyridin-4-yl)benzoic acid] under solvothermal conditions. Compound 4 with high quantum yield (Φ = 68%) exhibits reversible luminescence behavior, accompanying the removal and recovery of guest molecules (1,4-dioxane). Because of the unique porous structure and dual luminescent centers of compound 4, it can efficiently differentiate benzene series with different sizes and provide readouts in corresponding optical signals. Furthermore, it also can unambiguously discriminate the isomers, homologues, and other small molecules with similar structural motifs from one another. The luminescent color of the MOF sensor in different guest solvents has obvious changes that can be clearly distinguished by the naked eye. This multicolor luminescence originates from emissions of the dual luminescent centers, and the emissions have shifted, enhanced, weakened, or quenched to different degrees.

  7. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.

    Science.gov (United States)

    Janthon, Patanachai; Luo, Sijie Andy; Kozlov, Sergey M; Viñes, Francesc; Limtrakul, Jumras; Truhlar, Donald G; Illas, Francesc

    2014-09-09

    Systematic evaluation of the accuracy of exchange-correlation functionals is essential to guide scientists in their choice of an optimal method for a given problem when using density functional theory. In this work, accuracy of one Generalized Gradient Approximation (GGA) functional, three meta-GGA functionals, one Nonseparable Gradient Approximation (NGA) functional, one meta-NGA, and three hybrid GGA functionals was evaluated for calculations of the closest interatomic distances, cohesive energies, and bulk moduli of all 3d, 4d, and 5d bulk transition metals that have face centered cubic (fcc), hexagonal closed packed (hcp), or body centered cubic (bcc) structures (a total of 27 cases). Our results show that including the extra elements of kinetic energy density and Hartree-Fock exchange energy density into gradient approximation density functionals does not usually improve them. Nevertheless, the accuracies of the Tao-Perdew-Staroverov-Scuseria (TPSS) and M06-L meta-GGAs and the MN12-L meta-NGA approach the accuracy of the Perdew-Burke-Ernzerhof (PBE) GGA, so usage of these functionals may be advisable for systems containing both solid-state transition metals and molecular species. The N12 NGA functional is also shown to be almost as accurate as PBE for bulk transition metals, and thus it could be a good choice for studies of catalysis given its proven good performance for molecular species.

  8. Stable isotopes of transition and post-transition metals as tracers in environmental studies

    Science.gov (United States)

    Bullen, Tomas D.; Baskaran, Mark

    2011-01-01

    The transition and post-transition metals, which include the elements in Groups 3–12 of the Periodic Table, have a broad range of geological and biological roles as well as industrial applications and thus are widespread in the environment. Interdisciplinary research over the past decade has resulted in a broad understanding of the isotope systematics of this important group of elements and revealed largely unexpected variability in isotope composition for natural materials. Significant kinetic and equilibrium isotope fractionation has been observed for redox sensitive metals such as iron, chromium, copper, molybdenum and mercury, and for metals that are not redox sensitive in nature such as cadmium and zinc. In the environmental sciences, the isotopes are increasingly being used to understand important issues such as tracing of metal contaminant sources and fates, unraveling metal redox cycles, deciphering metal nutrient pathways and cycles, and developing isotope biosignatures that can indicate the role of biological activity in ancient and modern planetary systems.

  9. 3D and Education

    Science.gov (United States)

    Meulien Ohlmann, Odile

    2013-02-01

    Today the industry offers a chain of 3D products. Learning to "read" and to "create in 3D" becomes an issue of education of primary importance. 25 years professional experience in France, the United States and Germany, Odile Meulien set up a personal method of initiation to 3D creation that entails the spatial/temporal experience of the holographic visual. She will present some different tools and techniques used for this learning, their advantages and disadvantages, programs and issues of educational policies, constraints and expectations related to the development of new techniques for 3D imaging. Although the creation of display holograms is very much reduced compared to the creation of the 90ies, the holographic concept is spreading in all scientific, social, and artistic activities of our present time. She will also raise many questions: What means 3D? Is it communication? Is it perception? How the seeing and none seeing is interferes? What else has to be taken in consideration to communicate in 3D? How to handle the non visible relations of moving objects with subjects? Does this transform our model of exchange with others? What kind of interaction this has with our everyday life? Then come more practical questions: How to learn creating 3D visualization, to learn 3D grammar, 3D language, 3D thinking? What for? At what level? In which matter? for whom?

  10. Electron-energy-loss spectroscopy on group-III nitrides and transition- metal oxides

    CERN Document Server

    Niessner, W

    2000-01-01

    A main topic represent electron-energy-loss spectroscopy (EELS) studies of the group-III nitrides AlN, GaN, InN, as well as their mixing systems Al sub x Ga sub 1 sub - sub x N, In sub x Ga sub 1 sub - sub x N. In EELS measurements with excitation energies above 1 keV clear collective excitations in AlN at 21 eV and in GaN at 15 eV were observed. In the mixing system Al sub x Ga sub 1 sub - sub x M a 2-mode behaviour is observed. Up to x=0.2 a GaN-like excitation remains preserved, while from x=0.44 the eigenfrequency of a AlN-like resonance shifts continuously. With vanadium dioxide a d sup 1 transition metal oxide was studied, which passes at 68 C a semiconductor-metal transition. In the EELS valence band spectra beside band transitions from the O2p subsigma and O2p subpi band an intense signal with a loss energy of 1 eV occurs. EELS studies on W- and F-doped VO sub 2 show, that it deals with a band transition from the V3d into the pd subpi band. EELS studies were for the first time also performed at lead t...

  11. Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

    2016-10-15

    Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

  12. Elastic phase transitions in metals at high pressures.

    Science.gov (United States)

    Krasilnikov, O M; Vekilov, Yu Kh; Mosyagin, I Yu; Isaev, E I; Bondarenko, N G

    2012-04-19

    The elastic phase transitions of cubic metals at high pressures are investigated within the framework of Landau theory. It is shown that at pressures comparable with the magnitude of the bulk modulus the phase transition is connected with the loss of stability relative to uniform deformation of the crystalline lattice. Discontinuity of the order parameter at the transition point and its equilibrium value are expressed through the second- to fourth-order elastic constants. The second-,third- and fourth-order elastic constants and phonon dispersion curves of vanadium under hydrostatic pressure are obtained by first-principles calculations. Structural transformation in vanadium under pressure is studied using the obtained results. It is shown that the experimentally observed at P ≈ 69 GPa phase transition in vanadium is the first-order phase transition close to a second-order phase transition.

  13. Transition metal-substituted cobalt ferrite nanoparticles for biomedical applications.

    Science.gov (United States)

    Sanpo, Noppakun; Berndt, Christopher C; Wen, Cuie; Wang, James

    2013-03-01

    Transition metals of copper, zinc, chromium and nickel were substituted into cobalt ferrite nanoparticles via a sol-gel route using citric acid as a chelating agent. The microstructure and elemental composition were characterized using scanning electron microscopy combined with energy-dispersive X-ray spectroscopy. Phase analysis of transition metal-substituted cobalt ferrite nanoparticles was performed via X-ray diffraction. Surface wettability was measured using the water contact angle technique. The surface roughness of all nanoparticles was measured using profilometry. Moreover, thermogravimetric analysis and differential scanning calorimetry were performed to determine the temperature at which the decomposition and oxidation of the chelating agents took place. Results indicated that the substitution of transition metals influences strongly the microstructure, crystal structure and antibacterial property of the cobalt ferrite nanoparticles.

  14. TEHNOLOGIJE 3D TISKALNIKOV

    OpenAIRE

    Kolar, Nataša

    2016-01-01

    Diplomsko delo predstavi razvoj tiskanja skozi čas. Podrobneje so opisani 3D tiskalniki, ki uporabljajo različne tehnologije 3D tiskanja. Predstavljene so različne tehnologije 3D tiskanja, njihova uporaba in narejeni prototipi oz. končni izdelki. Diplomsko delo opiše celoten postopek, od zamisli, priprave podatkov in tiskalnika do izdelave prototipa oz. končnega izdelka.

  15. Laser spectroscopic measurement of isotope shifts of transitions 3d-4p in the ionic spectra of argon, chlorine and sulphur

    Energy Technology Data Exchange (ETDEWEB)

    Eichhorn, A.; Elbel, M.; Kamke, W.; Quad, R.; Bauche, J.

    1982-03-01

    By means of collinear laser spectroscopy at ion beams of Ar/sup +/, S/sup +/ and Cl/sup +/ the isotope shifts of a total of twelve lines could be measured. All the lines are of the type 3psup(n-1)3d..-->..3psup(n-1)4p (3psup(n) being the proper ground configuration of the ions). All the measured shifts are unusually large and prevailingly due to a strong specific mass effect or momentum correlation of the 3d electron with the inner p-shells. The measured shifts could be quantitatively reproduced by computation of the inherent Vinti integrals.

  16. Synthesis of some novel divalent transition metal complexes as antimicrobials

    Institute of Scientific and Technical Information of China (English)

    Kaushal K. Oza; Paresh N. Patel; Hasmukh S. Patel

    2011-01-01

    A novel series of transition metal complexes have been synthesized from the reaction of 5-((3-(methylthio)-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-ylamino)methyl)quinolin-8-ol with transition metal salts. The structures of these compounds have been elucidated by elemental and spectral analysis. Furthermore, compounds were screened for in vitro antimicrobial activity against the representative panel of two Gram-positive and two Gram-negative bacteria and two strains of fungus. The various compounds show potent inhibitory action against test organisms.

  17. Integrating Transition Metals into Nanomaterials: Strategies and Applications

    KAUST Repository

    Fhayli, Karim

    2016-04-14

    Transition metals complexes have been involved in various catalytic, biomedical and industrial applications, but only lately they have been associated with nanomaterials to produce innovative and well-defined new hybrid systems. The introduction of transition metals into nanomaterials is important to bear the advantages of metals to nanoscale and also to raise the stability of nanomaterials. In this dissertation, we study two approaches of associating transition metals into nanomaterials. The first approach is via spontaneous self-organization based assembly of small molecule amphiphiles and bulky hydrophilic polymers to produce organic-inorganic hybrid materials that have nanoscale features and can be precisely controlled depending on the experimental conditions used. These hybrid materials can successfully act as templates to design new porous material with interesting architecture. The second approach studied is via electroless reduction of transition metals on the surface of nanocarbons (nanotubes and nanodiamonds) without using any reducing agents or catalysts. The synthesis of these systems is highly efficient and facile resulting in stable and mechanically robust new materials with promising applications in catalysis.

  18. Complexes of some 3d-metals with a Schiff base derived from 5-acetamido-1,3,4-thiadiazole-2-sulphonamide and their biological activity

    Directory of Open Access Journals (Sweden)

    Mitu Liviu

    2011-01-01

    Full Text Available Using a bidentate ligand, a Schiff base of 5-acetamido-1,3,4- thiadiazole-2-sulphonamide, complexes of transition metals having the general formula ML2, where M = Mn(II, Fe(II, Ni(II and Cu(II, were synthesized. The complexes were characterized by elemental analysis, molar conductivity, magnetic moment, electronic, ESR and IR spectroscopy, and particle size analysis. The conductivity data of the complexes suggests their non-electrolytic nature. The stability constants and free energy change for the complexes were calculated. Spectral studies and magnetic susceptibility measurements revealed an octahedral geometry for all the complexes. The ligand and its complexes were screened for their fungicidal activity against Aspergillus niger and A. flavus.

  19. Volume variation of Gruneisen parameters of fcc transition metals

    Indian Academy of Sciences (India)

    C V Pandya; P R Vyas; T C Pandya; V B Gohel

    2002-02-01

    The volume variation of the Gruneisen parameters of ten fcc transition metals, up to 40% compression, has been studied on the basis of a model approach proposed by Antonov et al. The results are reasonably good for six metals except for Rh, Ag, Au and Ni when compared with available experimental and other theoretical values. The model requires an appropriate modification for Rh, Ag, Au and Ni.

  20. Microstructure of N—Picolylpolyurethane Transition Metal Complexes

    Institute of Scientific and Technical Information of China (English)

    Qun-DongShen; Tian-DouHu; 等

    1999-01-01

    Spectroscopic methods are used to investigate coordination structure of N-picolylpolyurethane transition metal complexes(PUPYM,M=Co2+ and Ni2+) .Geometrical arrangement of ligands in first-shell coordination sphere of metal ions is postulated to be tetrahedral CoL2Cl2 and octahedral NiL2-Cl2Z2.where L is the picolyl group and Z is a hydrate.From extended X-ray absorption fine structure (EXAFS) analysis,bond lengths for metal-chlorine and metal-ligand of PUPYM are similar to those of small molecular weight transition metal complexes.A two-phase model of PUPYM which best describes the experimental data of DMTA and SAXS.is proposed.One microphase is the hard domain of self segregated haed segments brought about by metal-ligand interaction.and the other phase is the matrix of soft segments.Transition metal ion-ligand moieties and their interactions dominate the macroscopic thermal behavior of PUPYM.The ligand field stabilization energy difference(ΔLFSE) between mteal d-electrons in complexes with two picolyl ligands in the coordination sphere of metal ions and complexes maintaining one picolyl ligand as coordination pendent group is calculated on the basis of observed coordination structure,and it represents the energy supplied to split coordination cross-links.ΔLFSE of polyurethane nickel(II) complex is larger than that of the cobalt(II) complex,Since the mobility of hard segments is in inverse proportion to the strength of coordination cross-links.a higher α-transition temperature of PUPYNi2+ with respect to PUPYCo2+ is found as expected.

  1. Spatiotemporal Analysis of Heavy Metal Water Pollution in Transitional China

    OpenAIRE

    Huixuan Li; Yingru Li; Ming-Kuo Lee; Zhongwei Liu; Changhong Miao

    2015-01-01

    China’s socioeconomic transitions have dramatically accelerated its economic growth in last three decades, but also companioned with continuous environmental degradation. This study will advance the knowledge of heavy metal water pollution in China from a spatial–temporal perspective. Specifically, this study addressed the following: (1) spatial patterns of heavy metal water pollution levels were analyzed using data of prefecture-level cities from 2004 to 2011; and (2) spatial statistical met...

  2. 3D virtuel udstilling

    DEFF Research Database (Denmark)

    Tournay, Bruno; Rüdiger, Bjarne

    2006-01-01

    3d digital model af Arkitektskolens gård med virtuel udstilling af afgangsprojekter fra afgangen sommer 2006. 10 s.......3d digital model af Arkitektskolens gård med virtuel udstilling af afgangsprojekter fra afgangen sommer 2006. 10 s....

  3. The Metallicities of Stars With and Without Transiting Planets

    CERN Document Server

    Buchhave, Lars A

    2015-01-01

    Host star metallicities have been used to infer observational constraints on planet formation throughout the history of the exoplanet field. The giant planet metallicity correlation has now been widely accepted, but questions remain as to whether the metallicity correlation extends to the small terrestrial-sized planets. Here, we report metallicities for a sample of 518 stars in the Kepler field that have no detected transiting planets and compare their metallicity distribution to a sample of stars that hosts small planets (Rp < 1.7 R_Earth). Importantly, both samples have been analyzed in a homogeneous manner using the same set of tools (Stellar Parameters Classification tool; SPC). We find the average metallicity of the sample of stars without detected transiting planets to be [m/H]_SNTP,dwarf = -0.02 +- 0.02 dex and the sample of stars hosting small planets to be [m/H]_STP = -0.02 +- 0.02 dex. The average metallicities of the two samples are indistinguishable within the uncertainties, and the two-sample...

  4. Observation of the Wigner-Huntington transition to metallic hydrogen

    Science.gov (United States)

    Dias, Ranga P.; Silvera, Isaac F.

    2017-02-01

    Producing metallic hydrogen has been a great challenge in condensed matter physics. Metallic hydrogen may be a room-temperature superconductor and metastable when the pressure is released and could have an important impact on energy and rocketry. We have studied solid molecular hydrogen under pressure at low temperatures. At a pressure of 495 gigapascals, hydrogen becomes metallic, with reflectivity as high as 0.91. We fit the reflectance using a Drude free-electron model to determine the plasma frequency of 32.5 ± 2.1 electron volts at a temperature of 5.5 kelvin, with a corresponding electron carrier density of 7.7 ± 1.1 × 1023 particles per cubic centimeter, which is consistent with theoretical estimates of the atomic density. The properties are those of an atomic metal. We have produced the Wigner-Huntington dissociative transition to atomic metallic hydrogen in the laboratory.

  5. Cooperative catalysis with first-row late transition metals

    NARCIS (Netherlands)

    J.I. van der Vlugt

    2012-01-01

    Cooperative catalysis with first-row transition metals holds much promise for future developments regarding sustainable, selective transformations, including e.g. alkenes, dienes and a variety of small molecules such as CO2, N2 and water. This non-exhaustive analysis of the current state-of-the-art

  6. The Electrochemical Synthesis of Transition-Metal Acetylacetonates

    Science.gov (United States)

    Long, S. R.; Browning, S. R.; Lagowski, J. J.

    2008-01-01

    The electrochemical synthesis of transition-metal acetylacetonates described here can form the basis of assisting in the transformation of an entry-level laboratory course into a research-like environment where all members of a class are working on the same problem, but where each member has a personal responsibility for the synthesis and…

  7. Monolayer transition metal disulfide:Synthesis, characterization and applications

    Institute of Scientific and Technical Information of China (English)

    Qi Fu; Bin Xiang

    2016-01-01

    Two-dimensional transition metal dichalcogenides (2D TMDCs) has aroused tremendous attention in recent years, because of their remarkable properties originated from their unique structure. In this re-view we report the synthesis, characterization and applications of monolayer MoS2 and WS2.

  8. Spin, Charge, and Bonding in Transition Metal Mono Silicides

    NARCIS (Netherlands)

    Marel, D. van der; Damascelli, A.; Schulte, K.; Menovsky, A. A.

    1997-01-01

    Published in: Physica B 244 (1998) 138-147 citations recorded in [Science Citation Index] Abstract: We review some of the relevant physical properties of the transition metal mono-silicides with the FeSi structure (CrSi, MnSi, FeSi, CoSi, NiSi, etc) and explore the relation between their structural

  9. Transition metal catalysed ammonia-borane dehydrogenation in ionic liquids.

    Science.gov (United States)

    Wright, William R H; Berkeley, Emily R; Alden, L R; Baker, R Tom; Sneddon, Larry G

    2011-03-21

    Significant advantages result from combining the disparate hydrogen release pathways for ammonia-borane (AB) dehydrogenation using ionic liquids (ILs) and transition metal catalysts. With the RuCl(2)(PMe(3))(4) catalyst precursor, AB dehydrogenation selectivity and extent are maximized in an IL with a moderately coordinating ethylsulfate anion.

  10. Superconductivity Series in Transition Metal Dichalcogenides by Ionic Gating

    NARCIS (Netherlands)

    Shi, Wu; Ye, Jianting; Zhang, Yijin; Suzuki, Ryuji; Yoshida, Masaro; Miyazaki, Jun; Inoue, Naoko; Saito, Yu; Iwasa, Yoshihiro

    2015-01-01

    Functionalities of two-dimensional (2D) crystals based on semiconducting transition metal dichalcogenides (TMDs) have now stemmed from simple field effect transistors (FETs) to a variety of electronic and opto-valleytronic devices, and even to superconductivity. Among them, superconductivity is the

  11. Biomass transition metal hydrogen-evolution electrocatalysts and electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wei-Fu; Iyer, Shweta; Iyer, Shilpa; Sasaki, Kotaro; Muckerman, James T.; Fujita, Etsuko

    2017-02-28

    A catalytic composition from earth-abundant transition metal salts and biomass is disclosed. A calcined catalytic composition formed from soybean powder and ammonium molybdate is specifically exemplified herein. Methods for making the catalytic composition are disclosed as are electrodes for hydrogen evolution reactions comprising the catalytic composition.

  12. Luminescent molecular rods - transition-metal alkynyl complexes.

    Science.gov (United States)

    Yam, Vivian Wing-Wah; Wong, Keith Man-Chung

    2005-01-01

    A number of transition-metal complexes have been reported to exhibit rich luminescence, usually originating from phosphorescence. Such luminescence properties of the triplet excited state with a large Stoke's shift, long lifetime, high luminescence quantum yield as well as lower excitation energy, are envisaged to serve as an ideal candidate in the area of potential applications for chemosensors, dye-sensitized solar cells, flat panel displays, optics, new materials and biological sciences. Organic alkynes (poly-ynes), with extended or conjugatedπ-systems and rigid structure with linear geometry, have become a significant research area due to their novel electronic and physical properties and their potential applications in nanotechnology. Owing to the presence of unsaturated sp-hybridized carbon atoms, the alkynyl unit can serve as a versatile building block in the construction of alkynyl transition-metal complexes, not only throughσ-bonding but also viaπ-bonding interactions. By incorporation of linear alkynyl groups into luminescent transition-metal complexes, the alkynyl moiety with goodσ-donor,π-donor andπ-acceptor abilities is envisaged to tune or perturb the emission behaviors, including emission energy (color), intensity and lifetime by its role as an auxiliary ligand as well as to govern the emission origin from its direct involvement. This review summarizes recent efforts on the synthesis of luminescent rod-like alkynyl complexes with different classes of transition metals and details the effects of the introduction of alkynyl groups on the luminescence properties of the complexes.

  13. Well-defined transition metal hydrides in catalytic isomerizations.

    Science.gov (United States)

    Larionov, Evgeny; Li, Houhua; Mazet, Clément

    2014-09-07

    This Feature Article intends to provide an overview of a variety of catalytic isomerization reactions that have been performed using well-defined transition metal hydride precatalysts. A particular emphasis is placed on the underlying mechanistic features of the transformations discussed. These have been categorized depending upon the nature of the substrate and in most cases discussed following a chronological order.

  14. Electrocatalysis using transition metal carbide and oxide nanocrystals

    Science.gov (United States)

    Regmi, Yagya N.

    Carbides are one of the several families of transition metal compounds that are considered economic alternatives to catalysts based on noble metals and their compounds. Phase pure transition metal carbides of group 4-6 metals, in the first three periods, were synthesized using a common eutectic salt flux synthesis method, and their electrocatalytic activities compared under uniform electrochemical conditions. Mo2C showed highest hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) activities among the nine metal carbides investigated, but all other metal carbides also showed substantial activities. All the metal carbides showed remarkable enhancement in catalytic activities as supports, when compared to traditional graphitic carbon as platinum support. Mo2C, the most active transition metal carbide electrocatalyst, was prepared using four different synthesis routes, and the synthesis route dependent activities compared. Bifunctional Mo 2C that is HER as well as oxygen evolution reaction (OER) active, was achieved when the carbide was templated on a multiwalled carbon nanotube using carbothermic reduction method. Bimetallic carbides of Fe, Co, and Ni with Mo or W were prepared using a common carbothermic reduction method. Two different stoichiometries of bimetallic carbides were obtained for each system within a 60 °C temperature window. While the bimetallic carbides showed relatively lower electrocatalytic activities towards HER and ORR in comparison to Mo2C and WC, they revealed remarkably higher OER activities than IrO2 and RuO2, the state-of-the-art OER catalysts. Bimetallic oxides of Fe, Co, and Ni with Mo and W were also prepared using a hydrothermal synthesis method and they also revealed OER activities that are much higher than RuO2 and IrO2. Additionally, the OER activities were dependent on the degree and nature of hydration in the bimetallic oxide crystal lattice, with the completely hydrated, as synthesized, cobalt molybdate and nickel

  15. On the thermodynamics of phase transitions in metal hydrides

    Science.gov (United States)

    Vita, Andrea

    2012-02-01

    Metal hydrides are solutions of hydrogen in a metal, where phase transitions may occur depending on temperature, pressure etc. We apply Le Chatelier's principle of thermodynamics to a particular phase transition in TiHx, which can approximately be described as a second-order phase transition. We show that the fluctuations of the order parameter correspond to fluctuations both of the density of H+ ions and of the distance between adjacent H+ ions. Moreover, as the system approaches the transition and the correlation radius increases, we show -with the help of statistical mechanics-that the statistical weight of modes involving a large number of H+ ions (`collective modes') increases sharply, in spite of the fact that the Boltzmann factor of each collective mode is exponentially small. As a result, the interaction of the H+ ions with collective modes makes a tiny suprathermal fraction of the H+ population appear. Our results hold for similar transitions in metal deuterides, too. A violation of an -insofar undisputed-upper bound on hydrogen loading follows.

  16. From 3D view to 3D print

    Science.gov (United States)

    Dima, M.; Farisato, G.; Bergomi, M.; Viotto, V.; Magrin, D.; Greggio, D.; Farinato, J.; Marafatto, L.; Ragazzoni, R.; Piazza, D.

    2014-08-01

    In the last few years 3D printing is getting more and more popular and used in many fields going from manufacturing to industrial design, architecture, medical support and aerospace. 3D printing is an evolution of bi-dimensional printing, which allows to obtain a solid object from a 3D model, realized with a 3D modelling software. The final product is obtained using an additive process, in which successive layers of material are laid down one over the other. A 3D printer allows to realize, in a simple way, very complex shapes, which would be quite difficult to be produced with dedicated conventional facilities. Thanks to the fact that the 3D printing is obtained superposing one layer to the others, it doesn't need any particular work flow and it is sufficient to simply draw the model and send it to print. Many different kinds of 3D printers exist based on the technology and material used for layer deposition. A common material used by the toner is ABS plastics, which is a light and rigid thermoplastic polymer, whose peculiar mechanical properties make it diffusely used in several fields, like pipes production and cars interiors manufacturing. I used this technology to create a 1:1 scale model of the telescope which is the hardware core of the space small mission CHEOPS (CHaracterising ExOPlanets Satellite) by ESA, which aims to characterize EXOplanets via transits observations. The telescope has a Ritchey-Chrétien configuration with a 30cm aperture and the launch is foreseen in 2017. In this paper, I present the different phases for the realization of such a model, focusing onto pros and cons of this kind of technology. For example, because of the finite printable volume (10×10×12 inches in the x, y and z directions respectively), it has been necessary to split the largest parts of the instrument in smaller components to be then reassembled and post-processed. A further issue is the resolution of the printed material, which is expressed in terms of layers

  17. Metal-bosonic insulator-superconductor transition in boron-doped granular diamond.

    Science.gov (United States)

    Zhang, Gufei; Zeleznik, Monika; Vanacken, Johan; May, Paul W; Moshchalkov, Victor V

    2013-02-15

    In a variety of superconductors, mostly in two-dimensional (2D) and one-dimensional (1D) systems, the resistive superconducting transition R(T) demonstrates in many cases an anomalous narrow R(T) peak just preceding the onset of the superconducting state R=0 at T(c). The amplitude of this R(T) peak in 1D and 2D systems ranges from a few up to several hundred percent. In three-dimensional (3D) systems, however, the R(T) peak close to T(c) is rarely observed, and it reaches only a few percent in amplitude. Here we report on the observation of a giant (∼1600%) and very narrow (∼1  K) resistance peak preceding the onset of superconductivity in heavily boron-doped diamond. This anomalous R(T) peak in a 3D system is interpreted in the framework of an empirical model based on the metal-bosonic insulator-superconductor transitions induced by a granularity-correlated disorder in heavily doped diamond.

  18. Persistent Luminescence Hole-Type Materials by Design: Transition-Metal-Doped Carbon Allotrope and Carbides.

    Science.gov (United States)

    Qu, Bingyan; Zhang, Bo; Wang, Lei; Zhou, Rulong; Zeng, Xiao Cheng; Li, Liang

    2016-03-02

    Electron traps play a crucial role in a wide variety of compounds of persistent luminescence (PL) materials. However, little attention has been placed on the hole-trap-type PL materials. In this study, a novel hole-dominated persistent luminescence (PL) mechanism is predicted. The mechanism is validated in the night pearl diamond (NPD) composed of lonsdaleite with ultralong persistent luminescence (PL) (more than 72 h). The computed band structures suggest that the Fe ion dopant in lonsdaleite is responsible for the luminescence of NPD due to the desired defect levels within the band gap for electronic transition. Other possible impurity defects in lonsdaleite, such as K, Ca, Mg, Zn, or Tl dopants, or C vacancy can also serve as the hole-trap centers to enhance the PL. Among other 3d transition-metal-ion dopants considered, Cr and Mn ions are predicted to give rise to PL property. The predicted PL mechanism via transition-metal doping of lonsdaleite offers an exciting opportunity for engineering new PL materials by design.

  19. Estimating the acidity of transition metal hydride and dihydrogen complexes by adding ligand acidity constants.

    Science.gov (United States)

    Morris, Robert H

    2014-02-05

    A simple equation (pKa(THF) = ∑AL + Ccharge + Cnd + Cd6) can be used to obtain an estimate of the pKa of diamagnetic transition metal hydride and dihydrogen complexes in tetrahydrofuran, and, by use of conversion equations, in other solvents. It involves adding acidity constants AL for each of the ligands in the 5-, 6-, 7-, or 8-coordinate conjugate base complex of the hydride or dihydrogen complex along with a correction for the charge (Ccharge = -15, 0 or 30 for x = +1, 0 or -1 charge, respectively) and the periodic row of the transition metal (Cnd = 0 for 3d or 4d metal, 2 for 5d metal) as well as a correction for d(6) octahedral acids (Cd6 = 6 for d(6) metal ion in the acid, 0 for others) that are not dihydrogen complexes. Constants AL are provided for 13 commonly occurring ligand types; of these, nine neutral ligands are correlated with Lever's electrochemical ligand parameters EL. This method gives good estimates of the over 170 literature pKa values that range from less than zero to 50 with a standard deviation of 3 pKa units for complexes of the metals chromium to nickel, molybdenum, ruthenium to palladium, and tungsten to platinum in the periodic table. This approach allows a quick assessment of the acidity of hydride complexes found in nature (e.g., hydrogenases) and in industry (e.g., catalysis and hydrogen energy applications). The pKa values calculated for acids that have bulky or large bite angle chelating ligands deviate the most from this correlation. The method also provides an estimate of the base strength of the deprotonated form of the complex.

  20. Magnetic properties of bimetallic clusters composed of Gd and transition metals

    Science.gov (United States)

    Mukherjee, Prajna; Gupta, Bikash C.; Jena, Puru

    2016-02-01

    Gadolinium, a rare earth metal, is ferromagnetic, while Mn, a transition metal atom, is antiferromagnetic in the bulk phase. Clusters of these elements, however, share some common properties; both exhibit ferrimagnetic behavior and maintain magnetic moments close to their free atomic value. Using density functional theory and generalized gradient approximation for exchange and correlation, we have studied the magnetic properties of bimetallic clusters composed of Gd and Mn to see if they show unusual behavior. The coupling between Gd and Mn spins is found to be antiferromagnetic, while that between Mn atoms is ferromagnetic. Moreover, the bonding between Gd and Mn atoms is stronger than that between the Gd atoms or Mn atoms, thus enabling the possibility of creating more stable magnetic particles. A systematic study of the magnetic and binding properties of clusters composed of Gd atom and other transition metal atoms such as V, Sc, Ti, Cr, Fe, and Co is also carried out to probe the effect of 3d-orbital occupation on magnetic coupling.

  1. Transition Metal Nitrides for Electrocatalytic Energy Conversion: Opportunities and Challenges.

    Science.gov (United States)

    Xie, Junfeng; Xie, Yi

    2016-03-07

    Electrocatalytic energy conversion has been considered as one of the most efficient and promising pathways for realizing energy storage and energy utilization in modern society. To improve electrocatalytic reactions, specific catalysts are needed to lower the overpotential. In the search for efficient alternatives to noble metal catalysts, transition metal nitrides have attracted considerable interest due to their high catalytic activity and unique electronic structure. Over the past few decades, numerous nitride-based catalysts have been explored with respect to their ability to drive various electrocatalytic reactions, such as the hydrogen evolution reaction and the oxygen evolution reaction to achieve water splitting and the oxygen reduction reaction coupled with the methanol oxidation reaction to construct fuel cells or rechargeable Li-O2 batteries. This Minireview provides a brief overview of recent progress on electrocatalysts based on transition metal nitrides, and outlines the current challenges and future opportunities.

  2. Disorder-Driven Metal-Insulator Transitions in Deformable Lattices

    Science.gov (United States)

    Di Sante, Domenico; Fratini, Simone; Dobrosavljević, Vladimir; Ciuchi, Sergio

    2017-01-01

    We show that, in the presence of a deformable lattice potential, the nature of the disorder-driven metal-insulator transition is fundamentally changed with respect to the noninteracting (Anderson) scenario. For strong disorder, even a modest electron-phonon interaction is found to dramatically renormalize the random potential, opening a mobility gap at the Fermi energy. This process, which reflects disorder-enhanced polaron formation, is here given a microscopic basis by treating the lattice deformations and Anderson localization effects on the same footing. We identify an intermediate "bad insulator" transport regime which displays resistivity values exceeding the Mott-Ioffe-Regel limit and with a negative temperature coefficient, as often observed in strongly disordered metals. Our calculations reveal that this behavior originates from significant temperature-induced rearrangements of electronic states due to enhanced interaction effects close to the disorder-driven metal-insulator transition.

  3. Metal-insulator transition in films of doped semiconductor nanocrystals.

    Science.gov (United States)

    Chen, Ting; Reich, K V; Kramer, Nicolaas J; Fu, Han; Kortshagen, Uwe R; Shklovskii, B I

    2016-03-01

    To fully deploy the potential of semiconductor nanocrystal films as low-cost electronic materials, a better understanding of the amount of dopants required to make their conductivity metallic is needed. In bulk semiconductors, the critical concentration of electrons at the metal-insulator transition is described by the Mott criterion. Here, we theoretically derive the critical concentration nc for films of heavily doped nanocrystals devoid of ligands at their surface and in direct contact with each other. In the accompanying experiments, we investigate the conduction mechanism in films of phosphorus-doped, ligand-free silicon nanocrystals. At the largest electron concentration achieved in our samples, which is half the predicted nc, we find that the localization length of hopping electrons is close to three times the nanocrystals diameter, indicating that the film approaches the metal-insulator transition.

  4. Blender 3D cookbook

    CERN Document Server

    Valenza, Enrico

    2015-01-01

    This book is aimed at the professionals that already have good 3D CGI experience with commercial packages and have now decided to try the open source Blender and want to experiment with something more complex than the average tutorials on the web. However, it's also aimed at the intermediate Blender users who simply want to go some steps further.It's taken for granted that you already know how to move inside the Blender interface, that you already have 3D modeling knowledge, and also that of basic 3D modeling and rendering concepts, for example, edge-loops, n-gons, or samples. In any case, it'

  5. Calculated electronic properties of ordered alloys a handbook : the element and their 3d/3d and 4d/4d alloys

    CERN Document Server

    Moruzzi, VL

    1995-01-01

    This is a handbook of calculated electronic properties of elements and of 3d/3d and 4d/4d ordered alloys. The book derives the ground-state or equilibrium properties of the metallic elements in both bcc and fcc structures, and of existing and nonexisting ordered binary transition-metal alloys in CsCl, CuAu, and Cu 3 Au structures by the analysis of binding curves, or total energy vs. volume curves, calculated from first-principles augmented-spherical-wave methods. The calculated properties, energy bands along symmetry lines in the respective Brillouin zones, and the total and I-decomposed dens

  6. The transition to the metallic state in low density hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    McMinis, Jeremy; Morales, Miguel A. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Ceperley, David M. [Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States); Kim, Jeongnim [Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

  7. Ab initio investigations of magnetic properties of ultrathin transition-metal films on 4d substrates

    Energy Technology Data Exchange (ETDEWEB)

    Al-Zubi, Ali

    2010-12-22

    In this thesis, we investigate the magnetic properties of 3d transition-metal monolayers on 4d transition-metal substrates by means of state of the art first-principles quantum theory. In order to reveal the underlying physics of these systems we study trends by performing systematic investigations across the transition-metal series. Case studies are presented for which Rh has been chosen as exemplary 4d substrate. We consider two substrate orientations, a square lattice provided by Rh(001) and a hexagonal lattice provided by Rh(111). We find, all 3d transition-metal (V, Cr, Mn, Fe, Co and Ni) monolayers deposited on the Rh substrate are magnetic and exhibit large local moments which follow Hund's rule with a maximum magnetic moment for Mn of about 3.7 {mu}{sub B} depending on the substrate orientation. The largest induced magnetic moment of about 0.46 {mu}{sub B} is found for Rh atoms adjacent to the Co(001)-film. On Rh(001) we predict a ferromagnetic (FM) ground state for V, Co and Ni, while Cr, Mn and Fe monolayers favor a c(2 x 2) antiferromagnetic (AFM) state, a checkerboard arrangement of up and down magnetic moments. The magnetic anisotropy energies of these ultrathin magnetic films are calculated for the FM and the AFM states. With the exception of V and Cr, the easy axis of the magnetization is predicted to be in the film plane. With the exception of Fe, analogous results are obtained for the 3d-metal monolayers on Rh(111). For Fe on Rh(111) a novel magnetic ground state is predicted, a double-row-wise antiferromagnetic state along the [11 anti 2] direction, a sequence of ferromagnetic double-rows of atoms, whose magnetic moments couple antiferromagnetically from double row to double row. The magnetic structure can be understood as superposition of a left- and right-rotating flat spin spiral. In a second set of case studies the properties of an Fe monolayer deposited on varies hexagonally terminated hcp (0001) and fcc (111) surfaces of 4d-transition

  8. 3D Digital Modelling

    DEFF Research Database (Denmark)

    Hundebøl, Jesper

    wave of new building information modelling tools demands further investigation, not least because of industry representatives' somewhat coarse parlance: Now the word is spreading -3D digital modelling is nothing less than a revolution, a shift of paradigm, a new alphabet... Research qeustions. Based...... on empirical probes (interviews, observations, written inscriptions) within the Danish construction industry this paper explores the organizational and managerial dynamics of 3D Digital Modelling. The paper intends to - Illustrate how the network of (non-)human actors engaged in the promotion (and arrest) of 3......D Modelling (in Denmark) stabilizes - Examine how 3D Modelling manifests itself in the early design phases of a construction project with a view to discuss the effects hereof for i.a. the management of the building process. Structure. The paper introduces a few, basic methodological concepts...

  9. Professional Papervision3D

    CERN Document Server

    Lively, Michael

    2010-01-01

    Professional Papervision3D describes how Papervision3D works and how real world applications are built, with a clear look at essential topics such as building websites and games, creating virtual tours, and Adobe's Flash 10. Readers learn important techniques through hands-on applications, and build on those skills as the book progresses. The companion website contains all code examples, video step-by-step explanations, and a collada repository.

  10. AE3D

    Energy Technology Data Exchange (ETDEWEB)

    2016-06-20

    AE3D solves for the shear Alfven eigenmodes and eigenfrequencies in a torodal magnetic fusion confinement device. The configuration can be either 2D (e.g. tokamak, reversed field pinch) or 3D (e.g. stellarator, helical reversed field pinch, tokamak with ripple). The equations solved are based on a reduced MHD model and sound wave coupling effects are not currently included.

  11. Self-assembly of noble metal monolayers on transition metal carbide nanoparticle catalysts.

    Science.gov (United States)

    Hunt, Sean T; Milina, Maria; Alba-Rubio, Ana C; Hendon, Christopher H; Dumesic, James A; Román-Leshkov, Yuriy

    2016-05-20

    We demonstrated the self-assembly of transition metal carbide nanoparticles coated with atomically thin noble metal monolayers by carburizing mixtures of noble metal salts and transition metal oxides encapsulated in removable silica templates. This approach allows for control of the final core-shell architecture, including particle size, monolayer coverage, and heterometallic composition. Carbon-supported Ti(0.1)W(0.9)C nanoparticles coated with Pt or bimetallic PtRu monolayers exhibited enhanced resistance to sintering and CO poisoning, achieving an order of magnitude increase in specific activity over commercial catalysts for methanol electrooxidation after 10,000 cycles. These core-shell materials provide a new direction to reduce the loading, enhance the activity, and increase the stability of noble metal catalysts.

  12. The order parameter and susceptibility of the 3D Ising-like system in an external field near the phase transition point

    Directory of Open Access Journals (Sweden)

    M.P. Kozlovskii

    2010-01-01

    Full Text Available The present work is devoted to the investigation of the 3D Ising-like model in the presence of an external field in the vicinity of critical point. The method of collective variables is used. General expressions for the order parameter and susceptibility are calculated as functions of temperature and the external field as well as scaling functions of that are explicitly obtained. The results are compared with the ones obtained within the framework of parametric representation of the equation of state and Monte Carlo simulations. New expression for the exit point from critical regime of the order parameter fluctuations is proposed and used for the calculation.

  13. Bioactive luminescent transition-metal complexes for biomedical applications.

    Science.gov (United States)

    Ma, Dik-Lung; He, Hong-Zhang; Leung, Ka-Ho; Chan, Daniel Shiu-Hin; Leung, Chung-Hang

    2013-07-22

    The serendipitous discovery of the anticancer drug cisplatin cemented medicinal inorganic chemistry as an independent discipline in the 1960s. Luminescent metal complexes have subsequently been widely applied for sensing, bio-imaging, and in organic light-emitting diode applications. Transition-metal complexes possess a variety of advantages that make them suitable as therapeutics and as luminescent probes for biomolecules. It is thus highly desirable to develop new luminescent metal complexes that either interact with DNA through different binding modes or target alternative cellular machinery such as proteins as well as to provide a more effective means of monitoring disease progression. In this Review, we highlight recent examples of biologically active luminescent metal complexes that can target and probe a specific biomolecule, and offer insights into the future potential of these compounds for the investigation and treatment of human diseases.

  14. Vibrational energy transfer dynamics in ruthenium polypyridine transition metal complexes.

    Science.gov (United States)

    Fedoseeva, Marina; Delor, Milan; Parker, Simon C; Sazanovich, Igor V; Towrie, Michael; Parker, Anthony W; Weinstein, Julia A

    2015-01-21

    Understanding the dynamics of the initial stages of vibrational energy transfer in transition metal complexes is a challenging fundamental question which is also of crucial importance for many applications, such as improving the performance of solar devices or photocatalysis. The present study investigates vibrational energy transport in the ground and the electronic excited state of Ru(4,4'-(COOEt)2-2,2-bpy)2(NCS)2, a close relative of the efficient "N3" dye used in dye-sensitized solar cells. Using the emerging technique of ultrafast two-dimensional infrared spectroscopy, we show that, similarly to other transition-metal complexes, the central Ru heavy atom acts as a "bottleneck" making the energy transfer from small ligands with high energy vibrational stretching frequencies less favorable and thereby affecting the efficiency of vibrational energy flow in the complex. Comparison of the vibrational relaxation times in the electronic ground and excited state of Ru(4,4'-(COOEt)2-2,2-bpy)2(NCS)2 shows that it is dramatically faster in the latter. We propose to explain this observation by the intramolecular electrostatic interactions between the thiocyanate group and partially oxidised Ru metal center, which increase the degree of vibrational coupling between CN and Ru-N modes in the excited state thus reducing structural and thermodynamic barriers that slow down vibrational relaxation and energy transport in the electronic ground state. As a very similar behavior was earlier observed in another transition-metal complex, Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3Cl, we suggest that this effect in vibrational energy dynamics might be common for transition-metal complexes with heavy central atoms.

  15. 3D Printable Graphene Composite.

    Science.gov (United States)

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-08

    In human being's history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today's personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite's linear thermal coefficient is below 75 ppm·°C(-1) from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  16. Effects of transition metal oxide doping on the structure of sodium metaphosphate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Zotov, N.; Kirfel, A.; Beuneu, B.; Delaplane, R.; Hohlwein, D.; Reinauer, F.; Glaum, R

    2004-07-15

    Neutron diffraction measurements of transition metal-oxide-doped sodium metaphosphate glasses and melts show an anomalous increase of the first sharp diffraction peak both with increasing transition metal content and temperature due to progressive increase of the structural disorder.

  17. An Alternative Approach to the Teaching of Systematic Transition Metal Chemistry.

    Science.gov (United States)

    Hathaway, Brian

    1979-01-01

    Presents an alternative approach to teaching Systematic Transition Metal Chemistry with the transition metal chemistry skeleton features of interest. The "skeleton" is intended as a guide to predicting the chemistry of a selected compound. (Author/SA)

  18. WAYS TO OBTAIN AMIDES CONTAINING SALTS 3D-METALS BASED ON TALL OIL ROSIN AND STUDYING THEI INFLUENCE ON THE PROPERTIES OF THE SYSTEM "RUBBER - BRASSED METAL CORD"

    Directory of Open Access Journals (Sweden)

    K. P. Kolnogorov

    2014-01-01

    Full Text Available Summary. This article discusses how to obtain amide-containing salts of 3d-metals based on tall rosin. A scheme of obtaining amide containing salts 3dmetals. The scheme of obtaining amide-containing salts of 3d-metals presented here. Ammonolysis maleopimaric acid was carried out, the technological parameters of the process were identified. Found that the process of ammonolysis affected by the following controlled technological factors: the ratio of the components, the temperature of the reaction medium and the duration of holding ammonolysis. The results of studies of the effect of additives on the received technical and technological properties of the elastomer compositions, adhesion and corrosion resistance rubber-systems are presented. The most efficient promoters are metalcord-rubber adhesion systems for use in the manufacture of tires fitted. Providing the necessary technological properties of manufacturing rubber compounds achieved when using elastomeric compositions consisting of a cobalt salt of amide MTC. Found that necessary to adjust the composition of the vulcanizing system using the synthesized compounds. It was revealed that the elastomeric composition comprising cobalt salt of amide maleated rosin and cobalt naphthenate are less susceptible to oxygen and air at elevated temperature compared to rubber containing salts Mn (II and Cr (III amide MTC. The results of studies of bond strength rubber with steel showed that the adhesive properties of rubber-systems with the test components depend on the dosage and rubber compound. It was determined that the introduction of salts of Co (II, based on amide maleated tall oil rosin at a dosage of 1.5 wt. parts per 100 wt. phr produces indicators adhesion and corrosion properties at the level of those with industrial modifier cobalt naphthenate. The results of research of obtained compounds influence on the technical and technological properties of the elastomer compositions, adhesion and

  19. A superconductor to superfluid phase transition in liquid metallic hydrogen.

    Science.gov (United States)

    Babaev, Egor; Sudbø, Asle; Ashcroft, N W

    2004-10-07

    Although hydrogen is the simplest of atoms, it does not form the simplest of solids or liquids. Quantum effects in these phases are considerable (a consequence of the light proton mass) and they have a demonstrable and often puzzling influence on many physical properties, including spatial order. To date, the structure of dense hydrogen remains experimentally elusive. Recent studies of the melting curve of hydrogen indicate that at high (but experimentally accessible) pressures, compressed hydrogen will adopt a liquid state, even at low temperatures. In reaching this phase, hydrogen is also projected to pass through an insulator-to-metal transition. This raises the possibility of new state of matter: a near ground-state liquid metal, and its ordered states in the quantum domain. Ordered quantum fluids are traditionally categorized as superconductors or superfluids; these respective systems feature dissipationless electrical currents or mass flow. Here we report a topological analysis of the projected phase of liquid metallic hydrogen, finding that it may represent a new type of ordered quantum fluid. Specifically, we show that liquid metallic hydrogen cannot be categorized exclusively as a superconductor or superfluid. We predict that, in the presence of a magnetic field, liquid metallic hydrogen will exhibit several phase transitions to ordered states, ranging from superconductors to superfluids.

  20. Transition-metal dopants in tetrahedrally bonded semiconductors: Symmetry and exchange interactions from tight-binding models

    Science.gov (United States)

    Kortan, Victoria Ramaker

    It has become increasingly apparent that the future of electronic devices can and will rely on the functionality provided by single or few dopant atoms. The most scalable physical system for quantum technologies, i.e. sensing, communication and computation, are spins in crystal lattices. Diamond is an excellent host crystal offering long room temperature spin coherence times and there has been exceptional experimental work done with the nitrogen vacancy center in diamond demonstrating many forms of spin control. Transition metal dopants have additional advantages, large spin-orbit interaction and internal core levels, that are not present in the nitrogen vacancy center. This work explores the implications of the internal degrees of freedom associated with the core d levels using a tight-binding model and the Koster-Slater technique. The core d levels split into two separate symmetry states in tetrahedral bonding environments and result in two levels with different wavefunction spatial extents. For 4 d semiconductors, e.g. GaAs, this is reproduced in the tight-binding model by adding a set of d orbitals on the location of the transition metal impurity and modifying the hopping parameters from impurity to its nearest neighbors. This model does not work in the case of 3d semiconductors, e.g. diamond, where there is no physical reason to drastically alter the hopping from 3 d dopant to host and the difference in wavefunction extent is not as pronounced. In the case of iron dopants in gallium arsenide the split symmetry levels in the band gap are responsible for a decrease in tunneling current when measured with a scanning tunneling microscope due to interference between two elastic tunneling paths and comparison between wavefunction measurements and tight-binding calculations provides information regarding material parameters. In the case of transition metal dopants in diamond there is less distinction between the symmetry split d levels. When considering pairs of

  1. Research on the methods and standard of 3 d technology design for sheet metal parts%钣金件三维工艺设计方法及标准研究

    Institute of Scientific and Technical Information of China (English)

    程五四; 曾祥宇

    2015-01-01

    At present, sheet metal technology information expression by MBD( Model Based Definition) is the hot issue, but the standard is still in the blank .In view of the key technology of 3d technology design for sheet metal parts, it introduces the draft standard for electronic industry , expounds the main technical contents of the 3 d standard in detail .The application of standard can ensure the sheet metal technology information expression , and realize the effectively protect and the rapid development of 3d technology design for sheet metal parts .%根据钣金件三维工艺设计关键技术,总结提炼出3项电子行业标准草案,并详细阐述了标准的主要技术内容. 通过标准的应用,实现在三维模型上的电子装备钣金工艺信息的表达,确保基于模型定义的钣金工艺信息表达的规范性、通用性,有效保障和促进基于模型定义的三维钣金工艺设计技术的快速发展.

  2. Synthesis of heterocycles through transition-metal-catalyzed isomerization reactions

    DEFF Research Database (Denmark)

    Ishøy, Mette; Nielsen, Thomas Eiland

    2014-01-01

    of structurally complex and diverse heterocycles. In this Concept article, we attempt to cover this area of research through a selection of recent versatile examples. A sea of opportunities! Transition-metal-catalyzed isomerization of N- and O-allylic compounds provides a mild, selective and synthetically......Metal-catalyzed isomerization of N- and O-allylic systems is emerging as an effective method to form synthetically useful iminium and oxocarbenium intermediates. In the presence of tethered nucleophiles, several recent examples illuminate this approach as a powerful strategy for the synthesis...

  3. High-temperature thermochemistry of transition metal borides, silicides and related compounds. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Klemppa, Ole J.

    2000-10-01

    Earlier this year in collaboration with Dr. Susan V. Meschel we prepared a major review paper which gives a comprehensive summary of what our laboratory has accomplished with support from DOE. This paper is No.43 in the List of Publications provided. It was presented to TMS at its National Meeting in Nashville, TN last March. A copy of the manuscript of this paper was recently mailed to DOE. It has been submitted for publication in Journal of Alloys and Compounds. This review paper summarizes our observed trends in the enthalpies of formation of TR-X and RE-X compounds (where X is a IIIB or IVB element) in their dependence of the atomic number of the transition metal (TR) and the lanthanide metal (RE). In this paper our measured enthalpies of formation for each alloy family are compared for the 3d, 4d and 5d transition metal elements. We also compare our experimental results with predicted values based on Miedema's semi-empirical model. Data are presented for the carbides, silicides, germanides and stannides in Group IVB, and for the borides and aluminides in Group IIIB. During the past year (1999-2000) we have extended our work to compounds of the 3d, 4d and 5d elements with gallium (see papers No.40, No.41, and No.45 in the List of Publications). Fig. 1 (taken from No.45) presents a systematic picture of our experimental values for the most exothermic gallide compounds formed with the transition elements. This figure is characteristic of the other systematic pictures which we have found for the two other IIIB elements which we have studied and for the four IVB elements. These figures are all presented in Ref. No.43. This paper also illustrates how the enthalpy of formation of compounds of the IIIB and IVB elements with the lanthanide elements (with the exception of Pm, Eu and Yb) depend on the atomic number of RE. Finally our results for the RE-X compounds are compared with the predictions of Gschneidner (K.A. Gschneidner, Jr., J. Less Common Metals 17, 1

  4. Three-dimensional electronic structures and the metal-insulator transition in Ruddlesden-Popper iridates

    Science.gov (United States)

    Yamasaki, A.; Fujiwara, H.; Tachibana, S.; Iwasaki, D.; Higashino, Y.; Yoshimi, C.; Nakagawa, K.; Nakatani, Y.; Yamagami, K.; Aratani, H.; Kirilmaz, O.; Sing, M.; Claessen, R.; Watanabe, H.; Shirakawa, T.; Yunoki, S.; Naitoh, A.; Takase, K.; Matsuno, J.; Takagi, H.; Sekiyama, A.; Saitoh, Y.

    2016-09-01

    In this study, we systematically investigate three-dimensional (3D) momentum (ℏ k )-resolved electronic structures of Ruddlesden-Popper-type iridium oxides Srn +1IrnO3 n +1 using soft-x-ray (SX) angle-resolved photoemission spectroscopy (ARPES). Our results provide direct evidence of an insulator-to-metal transition that occurs upon increasing the dimensionality of the IrO2-plane structure. This transition occurs when the spin-orbit-coupled jeff=1 /2 band changes its behavior in the dispersion relation and moves across the Fermi energy. In addition, an emerging band along the Γ (0,0,0)-R (π ,π ,π ) direction is found to play a crucial role in the metallic characteristics of SrIrO3. By scanning the photon energy over 350 eV, we reveal the 3D Fermi surface in SrIrO3 and kz-dependent oscillations of photoelectron intensity in Sr3Ir2O7 . In contrast to previously reported results obtained using low-energy photons, folded bands derived from lattice distortions and/or magnetic ordering make significantly weak (but finite) contributions to the k -resolved photoemission spectrum. At the first glance, this leads to the ambiguous result that the observed k -space topology is consistent with the unfolded Brillouin zone (BZ) picture derived from a nonrealistic simple square or cubic Ir lattice. Through careful analysis, we determine that a superposition of the folded and unfolded band structures has been observed in the ARPES spectra obtained using photons in both ultraviolet and SX regions. To corroborate the physics deduced using low-energy ARPES studies, we propose to utilize SX-ARPES as a powerful complementary technique, as this method surveys more than one whole BZ and provides a panoramic view of electronic structures.

  5. Exotic quantum phase transitions of 2+1d Dirac fermions, and connections to 2d and 3d topological insulators

    Science.gov (United States)

    Slagle, Kevin

    2015-03-01

    Using determinant quantum Monte Carlo simulations, we demonstrate that an extended Hubbard model on a bilayer honeycomb lattice has two novel quantum phase transitions, each with connections to symmetry protected topological states. 1) The first is a continuous phase transition between the weakly interacting gapless Dirac fermion phase and a strongly interacting fully gapped and symmetric trivial phase. Because there is no spontaneous symmetry breaking, this transition cannot be described by the standard Gross-Neveu model. We argue that this phase transition is related to the Z16 classification of the topological superconductor 3He-B phase with interactions. 2) The second is a quantum critical point between a quantum spin Hall insulator with spin Sz conservation and the previously mentioned strongly interacting gapped phase. At the critical point the single particle excitations remain gapped, while spin and charge gaps close. We argue that this transition is described by a bosonic O(4) nonlinear sigma model field theory with a topological Θ-term.

  6. Structural, electronic, and magnetic properties of transition-metal atom adsorbed two-dimensional GaAs nanosheet

    Science.gov (United States)

    Luo, Jia; Xiang, Gang; Yu, Tian; Lan, Mu; Zhang, Xi

    2016-09-01

    By using first-principles calculations within the framework of density functional theory, the electronic and magnetic properties of 3d transitional metal (TM) atoms (from Sc to Zn) adsorbed monolayer GaAs nanosheets (GaAsNSs) are systematically investigated. Upon TM atom adsorption, GaAsNS, which is a nonmagnetic semiconductor, can be tuned into a magnetic semiconductor (Sc, V, and Fe adsorption), a half-metal (Mn adsorption), or a metal (Co and Cu adsorption). Our calculations show that the strong p-d hybridization between the 3d orbit of TM atoms and the 4p orbit of neighboring As atoms is responsible for the formation of chemical bonds and the origin of magnetism in the GaAsNSs with Sc, V, and Fe adsorption. However, the Mn 3d orbit with more unpaired electrons hybridizes not only with the As 4p orbit but also with the Ga 4p orbit, resulting in a stronger exchange interaction. Our results may be useful for electronic and magnetic applications of GaAsNS-based materials. Project supported by the National Natural Science Foundation of China (Grant No. 11174212).

  7. Radiochromic 3D Detectors

    Science.gov (United States)

    Oldham, Mark

    2015-01-01

    Radiochromic materials exhibit a colour change when exposed to ionising radiation. Radiochromic film has been used for clinical dosimetry for many years and increasingly so recently, as films of higher sensitivities have become available. The two principle advantages of radiochromic dosimetry include greater tissue equivalence (radiologically) and the lack of requirement for development of the colour change. In a radiochromic material, the colour change arises direct from ionising interactions affecting dye molecules, without requiring any latent chemical, optical or thermal development, with important implications for increased accuracy and convenience. It is only relatively recently however, that 3D radiochromic dosimetry has become possible. In this article we review recent developments and the current state-of-the-art of 3D radiochromic dosimetry, and the potential for a more comprehensive solution for the verification of complex radiation therapy treatments, and 3D dose measurement in general.

  8. 3D Spectroscopic Instrumentation

    CERN Document Server

    Bershady, Matthew A

    2009-01-01

    In this Chapter we review the challenges of, and opportunities for, 3D spectroscopy, and how these have lead to new and different approaches to sampling astronomical information. We describe and categorize existing instruments on 4m and 10m telescopes. Our primary focus is on grating-dispersed spectrographs. We discuss how to optimize dispersive elements, such as VPH gratings, to achieve adequate spectral resolution, high throughput, and efficient data packing to maximize spatial sampling for 3D spectroscopy. We review and compare the various coupling methods that make these spectrographs ``3D,'' including fibers, lenslets, slicers, and filtered multi-slits. We also describe Fabry-Perot and spatial-heterodyne interferometers, pointing out their advantages as field-widened systems relative to conventional, grating-dispersed spectrographs. We explore the parameter space all these instruments sample, highlighting regimes open for exploitation. Present instruments provide a foil for future development. We give an...

  9. 3D Projection Installations

    DEFF Research Database (Denmark)

    Halskov, Kim; Johansen, Stine Liv; Bach Mikkelsen, Michelle

    2014-01-01

    Three-dimensional projection installations are particular kinds of augmented spaces in which a digital 3-D model is projected onto a physical three-dimensional object, thereby fusing the digital content and the physical object. Based on interaction design research and media studies, this article...... contributes to the understanding of the distinctive characteristics of such a new medium, and identifies three strategies for designing 3-D projection installations: establishing space; interplay between the digital and the physical; and transformation of materiality. The principal empirical case, From...... Fingerplan to Loop City, is a 3-D projection installation presenting the history and future of city planning for the Copenhagen area in Denmark. The installation was presented as part of the 12th Architecture Biennale in Venice in 2010....

  10. Engineering skyrmions in transition-metal multilayers for spintronics

    Science.gov (United States)

    Dupé, B.; Bihlmayer, G.; Böttcher, M.; Blügel, S.; Heinze, S.

    2016-06-01

    Magnetic skyrmions are localized, topologically protected spin structures that have been proposed for storing or processing information due to their intriguing dynamical and transport properties. Important in terms of applications is the recent discovery of interface stabilized skyrmions as evidenced in ultra-thin transition-metal films. However, so far only skyrmions at interfaces with a single atomic layer of a magnetic material were reported, which greatly limits their potential for application in devices. Here we predict the emergence of skyrmions in [4d/Fe2/5d]n multilayers, that is, structures composed of Fe biatomic layers sandwiched between 4d and 5d transition-metal layers. In these composite structures, the exchange and the Dzyaloshinskii-Moriya interactions that control skyrmion formation can be tuned separately by the two interfaces. This allows engineering skyrmions as shown based on density functional theory and spin dynamics simulations.

  11. Laser Assisted Additively Manufactured Transition Metal Coating on Aluminum

    Science.gov (United States)

    Vora, Hitesh D.; Rajamure, Ravi Shanker; Roy, Anurag; Srinivasan, S. G.; Sundararajan, G.; Banerjee, Rajarshi; Dahotre, Narendra B.

    2016-07-01

    Various physical and chemical properties of surface and subsurface regions of Al can be improved by the formation of transition metal intermetallic phases (Al x TM y ) via coating of the transition metal (TM). The lower equilibrium solid solubility of TM in Al (laser-aided additive manufacturing approach can effectively synthesize TM intermetallic coatings on the surface of Al. The focus of the present work included the development of process control to achieve thermodynamic and kinetic conditions necessary for desirable physical, microstructural and compositional attributes. A multiphysics finite element model was developed to predict the temperature profile, cooling rate, melt depth, dilution of W in Al matrix and corresponding micro-hardness in the coating, and the interface between the coating and the base material and the base material.

  12. Engineering skyrmions in transition-metal multilayers for spintronics.

    Science.gov (United States)

    Dupé, B; Bihlmayer, G; Böttcher, M; Blügel, S; Heinze, S

    2016-06-03

    Magnetic skyrmions are localized, topologically protected spin structures that have been proposed for storing or processing information due to their intriguing dynamical and transport properties. Important in terms of applications is the recent discovery of interface stabilized skyrmions as evidenced in ultra-thin transition-metal films. However, so far only skyrmions at interfaces with a single atomic layer of a magnetic material were reported, which greatly limits their potential for application in devices. Here we predict the emergence of skyrmions in [4d/Fe2/5d]n multilayers, that is, structures composed of Fe biatomic layers sandwiched between 4d and 5d transition-metal layers. In these composite structures, the exchange and the Dzyaloshinskii-Moriya interactions that control skyrmion formation can be tuned separately by the two interfaces. This allows engineering skyrmions as shown based on density functional theory and spin dynamics simulations.

  13. Assessment of metal-assisted nucleophile activation in the hepatitis delta virus ribozyme from molecular simulation and 3D-RISM.

    Science.gov (United States)

    Radak, Brian K; Lee, Tai-Sung; Harris, Michael E; York, Darrin M

    2015-09-01

    The hepatitis delta virus ribozyme is an efficient catalyst of RNA 2'-O-transphosphorylation and has emerged as a key experimental system for identifying and characterizing fundamental features of RNA catalysis. Recent structural and biochemical data have led to a proposed mechanistic model whereby an active site Mg(2+) ion facilitates deprotonation of the O2' nucleophile, and a protonated cytosine residue (C75) acts as an acid to donate a proton to the O5' leaving group as noted in a previous study. This model assumes that the active site Mg(2+) ion forms an inner-sphere coordination with the O2' nucleophile and a nonbridging oxygen of the scissile phosphate. These contacts, however, are not fully resolved in the crystal structure, and biochemical data are not able to unambiguously exclude other mechanistic models. In order to explore the feasibility of this model, we exhaustively mapped the free energy surfaces with different active site ion occupancies via quantum mechanical/molecular mechanical (QM/MM) simulations. We further incorporate a three-dimensional reference interaction site model for the solvated ion atmosphere that allows these calculations to consider not only the rate associated with the chemical steps, but also the probability of observing the system in the presumed active state with the Mg(2+) ion bound. The QM/MM results predict that a pathway involving metal-assisted nucleophile activation is feasible based on the rate-controlling transition state barrier departing from the presumed metal-bound active state. However, QM/MM results for a similar pathway in the absence of Mg(2+) are not consistent with experimental data, suggesting that a structural model in which the crystallographically determined Mg(2+) is simply replaced with Na(+) is likely incorrect. It should be emphasized, however, that these results hinge upon the assumption of the validity of the presumed Mg(2+)-bound starting state, which has not yet been definitively verified

  14. Metal-insulator and charge ordering transitions in oxide nanostructures

    Science.gov (United States)

    Singh, Sujay Kumar

    Strongly correlated oxides are a class of materials wherein interplay of various degrees of freedom results in novel electronic and magnetic phenomena. Vanadium oxides are widely studied correlated materials that exhibit metal-insulator transitions (MIT) in a wide temperature range from 70 K to 380 K. In this Thesis, results from electrical transport measurements on vanadium dioxide (VO2) and vanadium oxide bronze (MxV 2O5) (where M: alkali, alkaline earth, and transition metal cations) are presented and discussed. Although the MIT in VO2 has been studied for more than 50 years, the microscopic origin of the transition is still debated since a slew of external parameters such as light, voltage, and strain are found to significantly alter the transition. Furthermore, recent works on electrically driven switching in VO2 have shown that the role of Joule heating to be a major cause as opposed to electric field. We explore the mechanisms behind the electrically driven switching in single crystalline nanobeams of VO2 through DC and AC transport measurements. The harmonic analysis of the AC measurement data shows that non-uniform Joule heating causes electronic inhomogeneities to develop within the nanobeam and is responsible for driving the transition in VO2. Surprisingly, field assisted emission mechanisms such as Poole-Frenkel effect is found to be absent and the role of percolation is also identified in the electrically driven transition. This Thesis also provides a new insight into the mechanisms behind the electrolyte gating induced resistance modulation and the suppression of MIT in VO2. We show that the metallic phase of VO2 induced by electrolyte gating is due to an electrochemical process and can be both reversible and irreversible under different conditions. The kinetics of the redox processes increase with temperature; a complete suppression of the transition and the stabilization of the metallic phase are achievable by gating in the rutile metallic phase

  15. Preparation of nanocomposites containing nanoclusters of transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Milne, S.B.; Lukehart, C.M., Wittig, J.E. [Vanderbilt Univ., Nashville, TN (United States)] [and others

    1996-10-01

    New nanocomposites containing nanoclusters of transition metals have been prepared and characterized by TEM, XRD, and energy dispersive spectroscopy. Organometallic or other coordination compounds functionalized with trialkoxysilyl groups have been synthesized and covalently incorporated into silica xerogels using standard sol-gel techniques. Thermal oxidative treatment of these xerogels in air followed by reduction in hydrogen yielded the desired nanocomposite phases. Using these methods, Mo, Re, Fe, Ru, Os, Pd, Pt, Cu. and Ag nanocomposites have been prepared.

  16. Unique reactivity of fluorinated molecules with transition metals.

    Science.gov (United States)

    Catalán, Silvia; Munoz, Sócrates B; Fustero, Santos

    2014-01-01

    Organofluorine and organometallic chemistry by themselves constitute two potent areas in organic synthesis. Thus, the combination of both offers many chemical possibilities and represents a powerful tool for the design and development of new synthetic methodologies leading to diverse molecular structures in an efficient manner. Given the importance of the selective introduction of fluorine atoms into organic molecules and the effectiveness of transition metals in C-C and C-heteroatom bond formation, this review represents an interesting read for this aim.

  17. The energetics of ordered intermetallic alloys (of the transition metals)

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.E.; Weinert, M.; Davenport, J.W. (Brookhaven National Lab., Upton, NY (United States)); Fernando, G.W. (Connecticut Univ., Storrs, CT (United States). Dept. of Physics); Bennett, L.H. (National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.)

    1992-01-01

    The atomically ordered phases in ordered transition metal alloys are discussed. This chapter is divided into: physical parameters controlling phase stability (Hume-Rothery, structural maps, Miedema Hamiltonian), wave functions band theory, comment on entropy terms, cohesive energies (electron promotion energies, Hund's rule on orbital effects), structural energies/stabilities of elemental solids, total energies and atomic positions, charge transfer (Au alloys, charge tailing), heats of formation of ordered compounds.

  18. The energetics of ordered intermetallic alloys (of the transition metals)

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.E.; Weinert, M.; Davenport, J.W. [Brookhaven National Lab., Upton, NY (United States); Fernando, G.W. [Connecticut Univ., Storrs, CT (United States). Dept. of Physics; Bennett, L.H. [National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.

    1992-10-01

    The atomically ordered phases in ordered transition metal alloys are discussed. This chapter is divided into: physical parameters controlling phase stability (Hume-Rothery, structural maps, Miedema Hamiltonian), wave functions & band theory, comment on entropy terms, cohesive energies (electron promotion energies, Hund`s rule on orbital effects), structural energies/stabilities of elemental solids, total energies and atomic positions, charge transfer (Au alloys, charge tailing), heats of formation of ordered compounds.

  19. Zwitterionic Group VIII transition metal initiators supported by olefin ligands

    Science.gov (United States)

    Bazan, Guillermo C.; Chen, Yaofeng

    2011-10-25

    A zwitterionic Group VIII transition metal complex containing the simple and relatively small 3-(arylimino)-but-1-en-2-olato ligand that catalyzes the formation of polypropylene and high molecular weight polyethylene. A novel feature of this catalyst is that the active species is stabilized by a chelated olefin adduct. The present invention also provides methods of polymerizing olefin monomers using zwitterionic catalysts, particularly polypropylene and high molecular weight polyethylene.

  20. Growth of oriented rare-earth-transition-metal thin films

    Energy Technology Data Exchange (ETDEWEB)

    Fullerton, E.E.; Sowers, C.H.; Bader, S.D. [Argonne National Lab., IL (United States); Wu, X.Z. [Argonne National Lab., IL (United States)]|[Northern Illinois Univ., DeKalb, IL (United States)

    1996-04-01

    Rare-earth-transition-metal thin films are successfully grown by magnetron sputtering onto single-crystal MgO substrates with epitaxial W buffer layers. The use of epitaxial W buffer layers allows oriented single-phase films to be grown. Sm-Co films grown onto W(100), have strong in-plane anisotropy and coercivities exceeding 5 T at 5 K whereas Fe-Sm films have strong perpendicular anisotropy and are magnetically soft.

  1. Applications of Transition Metals in Organic Synthesis and Polymerization

    Institute of Scientific and Technical Information of China (English)

    Praveen; K.Tandon; Manish; Srivastava; Santosh; B.Singh

    2007-01-01

    1 Results Classic oxidants require rigorous control of the experimental conditions added with the problem of lack of selectivity. Catalysis by transition metals with environmentally safe oxidants provides synthetic routes to minimize pollution by giving environmental benign by-products. Fe (Ⅵ) is a powerful and a selective oxidant with Fe(Ⅲ) as a by-product, while hydrogen peroxide is clean with water as the only by-product. Separation of sodium or potassium ferrates requires tedious processes. Associat...

  2. Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

    Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

  3. Exciton ionization in multilayer transition-metal dichalcogenides

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Latini, Simone; Thygesen, Kristian Sommer;

    2016-01-01

    Photodetectors and solar cells based on materials with strongly bound excitons rely crucially on field-assisted exciton ionization. We study the ionization process in multilayer transition-metal dichalcogenides (TMDs) within the Mott-Wannier model incorporating fully the pronounced anisotropy......-principles material parameters, an analysis of several important TMDs reveals WSe2 and MoSe2 to be superior for applications relying on ionization of direct and indirect excitons, respectively....

  4. Current noise in some transition-metal compounds

    NARCIS (Netherlands)

    Kleinpenning, Th.G.M.

    1972-01-01

    Measurements are reported on current noise in some single crystals of transition-metal compounds, namely: reduced Al-doped rutile (TiO2), Li-doped NiO, Li-doped CoO and Ga-doped CdCr2Se4. Also results obtained with polycrystalline Ga-doped CdCr2Se4 are reported. The current-noise spectra of the mate

  5. Interaktiv 3D design

    DEFF Research Database (Denmark)

    Villaume, René Domine; Ørstrup, Finn Rude

    2002-01-01

    Projektet undersøger potentialet for interaktiv 3D design via Internettet. Arkitekt Jørn Utzons projekt til Espansiva blev udviklet som et byggesystem med det mål, at kunne skabe mangfoldige planmuligheder og mangfoldige facade- og rumudformninger. Systemets bygningskomponenter er digitaliseret som...... 3D elementer og gjort tilgængelige. Via Internettet er det nu muligt at sammenstille og afprøve en uendelig  række bygningstyper som  systemet blev tænkt og udviklet til....

  6. Comparison between methods for predicting maximum solid solubility of transition metals in solvent metal

    Institute of Scientific and Technical Information of China (English)

    周自强; 方守狮; 冯锋

    2003-01-01

    It is important to know the maximum solid solubility(Cmax) of various transition metals in a metal when one designs multi-component alloys. There have been several semi-empirical approaches to qualitatively predict the Cmax, such as Darken-Gurry(D-G) theorem, Miedema-Chelikowsky(M-C) theorem, electron concentration rule and the bond-parameter rule. However, they are not particularly valid for the prediction of Cmax. It was developed on the basis of energetics of alloys as a new method to predict Cmax of different transition metals in metal Ti, which can be described as a semi-empirical equation using the atomic parameters, i e, electronegativity difference, atomic diameter and electron concentration. It shows that the present method can be used to explain and deduce D-G theorem, M-C theorem and electron concentration rule.

  7. Examination of Solubility Models for the Determination of Transition Metals within Liquid Alkali Metals

    Directory of Open Access Journals (Sweden)

    Jeremy Isler

    2016-06-01

    Full Text Available The experimental solubility of transition metals in liquid alkali metal was compared to the modeled solubility calculated using various equations for solubility. These equations were modeled using the enthalpy calculations of the semi-empirical Miedema model and various entropy calculations. The accuracy of the predicted solubility compared to the experimental data is more dependent on which liquid alkali metal is being examined rather than the transition metal solute examined. For liquid lithium the calculated solubility by the model was generally larger than experimental values, while for liquid cesium the modeling solubility was significantly smaller than the experimental values. For liquid sodium, potassium, and rubidium the experimental solubilities were within the range calculated by this study. Few data approached the predicted temperature dependence of solubility and instead most data exhibited a less pronounced temperature dependence.

  8. First-principles analysis of X-ray magnetic circular dichroism for transition metal complex oxides

    Science.gov (United States)

    Ikeno, Hidekazu

    2016-10-01

    X-ray magnetic circular dichroism (XMCD) is widely used for the characterization of magnetism of materials. However, information from XMCD related to the atomic, electronic, and magnetic structures is not fully utilized due to the lack of reliable theoretical tools for spectral analysis. In this work, the first-principles configuration interaction (CI) calculations for X-ray absorption spectra developed by the author were extended for the calculation of XMCD, where the Zeeman energy was taken into the Hamiltonian of the CI to mimic magnetic polarization in the solid state. This technique was applied to interpret the L2,3 XMCD from 3d transition metal complex oxides, such as NiFe2O4 and FeTiO3. The experimental XMCD spectra were quantitatively reproduced using this method. The oxidation states as well as the magnetic ordering between transition metal ions on crystallographically different sites in NiFe2O4 can be unambiguously determined. A first-principles analysis of XMCD in FeTiO3 revealed the presence of Fe3+ and Ti3+ ions, which indicates that the charge transfer from Fe to Ti ions occurs. The origin of magnetic polarization of Ti ions in FeTiO3 was also discussed.

  9. The development of a biological interface for transition metal implants

    Science.gov (United States)

    Melton, Kim R.

    The specific goal of this research was to develop an in vitro model for a root-form endosseous dental implant that contains a periodontal ligament and that is biologically integratable into alveolar bone. This objective was based on the following two hypotheses. (1) The chemical attachment of extracellular matrix proteins to the surface of transition metals increases the number of fibroblast cells attached to the surface of the metal. (2) The chemical attachment of extracellular matrix proteins to the surface of transition metals increases the strength of the fibroblast cell attachment to the surface of the metal. The model needed to have a well-controlled surface that was reproducible. Thus, a layer of Au was deposited over a Ti base, and dithiobis(succinimidylpropionate) (DSP) a chemical containing disulfide groups was adsorbed to the Au. Next, extracellular matrix proteins which are periodontal ligament components were attached to the free end group of the chemical that was adsorbed to the Au. This surface served as an attachment substrate on which additional periodontal ligament components such as fibroblast cells could grow. From this model a new implant interface may be developed. This model was tested using the following polypeptides; collagen type I, collagen type IV, fibronectin, and poly-D-lysine. L929 cells were grown on Ti, Ti + Au, Ti + Au + polypeptide, and Ti + Au + DSP + polypeptide. After 72 hours, the live cells were stained with neutral red. The substrates were then subjected to increasing centrifugal forces. The viable stained cells were fixed onto the substrates and cells were counted. The hypotheses were proven for three polypeptides: fibronectin, collagen type I, and poly-D-lysine. The strongest attachment was found with collagen type I. Collagen type IV did not provide any advantage for attachment over uncoated transition metals.

  10. Theory of the pairbreaking superconductor-metal transition in nanowires

    Science.gov (United States)

    Sachdev, Subir

    2009-03-01

    We present a detailed description of a zero temperature phase transition between superconducting and diffusive metallic states in very thin wires due to a Cooper pair breaking mechanism. The dissipative critical theory contains current reducing fluctuations in the guise of both quantum and thermally activated phase slips. A full cross-over phase diagram is computed via an expansion in the inverse number of complex components of the superconducting order parameter (one in the physical case). The fluctuation corrections to the electrical (σ) and thermal (κ) conductivities are determined, and we find that σ has a non-monotonic temperature dependence in the metallic phase which may be consistent with recent experimental results on ultra-narrow wires. In the quantum critical regime, the ratio of the thermal to electrical conductivity displays a linear temperature dependence and thus the Wiedemann-Franz law is obeyed, with a new universal experimentally verifiable Lorenz number. We also examined the influence of quenched disorder on the superconductor-metal transition. The self-consistent pairing eigenmodes of a quasi-one dimensional wire were determined numerically. Our results support the proposal by Hoyos et al./ (Phys. Rev. Lett. 99, 230601 (2007)) that the transition is described by the same strong disorder fixed point describing the onset of ferromagnetism in the quantum Ising model in a transverse field.

  11. Measurement of the $^{20-22}$Ne $^3$P$_2$-$^3$D$_3$ transition isotope shift using a single, phase modulated laser beam

    CERN Document Server

    Ohayon, Ben; Ron, Guy

    2016-01-01

    We develop a simple technique to accurately measure frequency differences between far lying resonances in a spectroscopy signal using a single laser. This technique was used to measure the isotope shift of the cooling transition of metastable neon for the result of $1626.264(79)$ MHz. The most accurate determination of this value to date.

  12. Synthesis and Characterization of some First Row Transition Metal Picrates

    Directory of Open Access Journals (Sweden)

    R. C. Aggarwal

    1975-10-01

    Full Text Available Transition metal picrates of the empirical compositions Ti(Picrate CI/Sub3, Ti (Picrate/Sub2CI/Sub2, Cr (OH (H/Sub2O/Sub6 (Pierate/Sub2 and M(H/Sub2Ox (Picrate/Sub2 (where M=Mn (II, Fe (II, Co(II, Ni(II, Cu(II and Zn(II and x=4for Cu(II, 8 for Fe(II & 6 for others have been prepared and characterized by elemental analysis, molar conductance, magnetic susceptibility measurements, infrared and electronic spectral studies. Molar conductances and molecular weights of the soluble metal picrates show that TiCI/Sub2 (Picrate/Sub2 is non electrolyte whereas others are 1:2 electrolytes. Magnetic susceptibility and electronic spectral I studies indicate that(II picrate is square planar, whereas those of Cr(III Mn(II0, Fe(II,Co(II and NI(II are spin free octahedral. The infrared spectral studies of the hydrated and anhydrous metal picrates show: (i that phenolic group of the picric acid is involved in bounding with the metals;(ii the water molecules in the hydrated metal picrates coordinated and (iii the-NO/Sub2 groups do not participate in bonding with the metals.

  13. Metal-insulator transition: the Mott criterion and coherence length

    CERN Document Server

    Pergament, A

    2003-01-01

    On the basis of the Mott criterion for metal-insulator transition (MIT), an expression for the correlation length, identical to that for the coherence length in the theory of superconductivity, is obtained. This correlation length characterizes the size of an electron-hole pair (in an excitonic insulator) or the effective Bohr radius (as, e.g., in doped semiconductors). The relation obtained is used for calculation of the coherence length in vanadium dioxide. The presence of two characteristic coherence lengths (xi sub 1 approx 20 A and xi sub 2 approx 2 A) is found. This is associated with the specific features of the transition mechanism in VO sub 2 : this mechanism represents a combination of the purely electronic Mott-Hubbard contribution and the structural (Peierls-like) one. It is shown, however, that the driving force of the MIT in VO sub 2 is the electron-correlation Mott-Hubbard transition.

  14. Experimental studies of the oscillator strengths of the 6s6p {sup 1,3}P{sub 1} {yields} 6snd {sup 1,3}D{sub 2} Rydberg transitions in barium

    Energy Technology Data Exchange (ETDEWEB)

    Kalyar, M A; Rafiq, M; Baig, M A [Atomic and Molecular Physics Laboratory, Department of Physics, Quaid-i-Azam University, Islamabad 45320 (Pakistan)

    2007-11-28

    We report new measurements for the oscillator strengths of the 6s6p {sup 1}P{sub 1} {yields} 6snd {sup 1}D{sub 2} and 6s6p {sup 3}P{sub 1} {yields} 6snd {sup 3}D{sub 2} Rydberg transitions of barium using a thermionic diode ion detector in conjunction with a Nd:YAG pumped dye laser system. The f-values have been calibrated with the absolute photoionization cross-section measured at the first ionization threshold from the 6s6p {sup 1}P{sub 1} and 6s6p {sup 3}P{sub 1} excited states employing the saturation technique. An excellent agreement is found for the 6s6p {sup 1}P{sub 1} {yields} 6snd {sup 1}D{sub 2} Rydberg transitions with the earlier reported work. The data on the oscillator strength of the 6s6p {sup 3}P{sub 1} {yields} 6snd {sup 3}D{sub 2} Rydberg transitions are reported for the first time. The oscillator strength densities in the continuum corresponding to the 6s6p {sup 3}P{sub 1} excited state have also been determined and a smooth merging of the discrete f-values into the oscillator strength densities is observed across the ionization threshold.

  15. Spatiotemporal Analysis of Heavy Metal Water Pollution in Transitional China

    Directory of Open Access Journals (Sweden)

    Huixuan Li

    2015-07-01

    Full Text Available China’s socioeconomic transitions have dramatically accelerated its economic growth in last three decades, but also companioned with continuous environmental degradation. This study will advance the knowledge of heavy metal water pollution in China from a spatial–temporal perspective. Specifically, this study addressed the following: (1 spatial patterns of heavy metal water pollution levels were analyzed using data of prefecture-level cities from 2004 to 2011; and (2 spatial statistical methods were used to examine the underlying socioeconomic and physical factors behind water pollution including socioeconomic transitions (industrialization, urbanization, globalization and economic development, and environmental characteristic (natural resources, hydrology and vegetation coverage. The results show that only Cr pollution levels increased over the years. The individual pollution levels of the other four heavy metals, As, Cd, Hg, and Pb, declined. High heavy metal water pollution levels are closely associated with both anthropogenic activities and physical environments, in particular abundant mineral resources and industrialization prosperity. On the other hand, economic development and urbanization play important roles in controlling water pollution problems. The analytical findings will provide valuable information for policy-makers to initiate and adjust protocols and strategies for protecting water sources and controlling water pollution; thus improving the quality of living environments.

  16. Transition-metal prion protein attachment: Competition with copper

    Science.gov (United States)

    Hodak, Miroslav; Bernholc, Jerry

    2012-02-01

    Prion protein, PrP, is a protein capable of binding copper ions in multiple modes depending on their concentration. Misfolded PrP is implicated in a group of neurodegenerative diseases, which include ``mad cow disease'' and its human form, variant Creutzfeld-Jacob disease. An increasing amount of evidence suggests that attachment of non-copper metal ions to PrP triggers transformations to abnormal forms similar to those observed in prion diseases. In this work, we use hybrid Kohn-Sham/orbital-free density functional theory simulations to investigate copper replacement by other transition metals that bind to PrP, including zinc, iron and manganese. We consider all known copper binding modes in the N-terminal domain of PrP. Our calculations identify modes most susceptible to copper replacement and reveal metals that can successfully compete with copper for attachment to PrP.

  17. Thermophysical Property Measurements of Silicon-Transition Metal Alloys

    Science.gov (United States)

    Banish, R. Michael; Erwin, William R.; Sansoucie, Michael P.; Lee, Jonghyun; Gave, Matthew A.

    2014-01-01

    Metals and metallic alloys often have high melting temperatures and highly reactive liquids. Processing reactive liquids in containers can result in significant contamination and limited undercooling. This is particularly true for molten silicon and it alloys. Silicon is commonly termed "the universal solvent". The viscosity, surface tension, and density of several silicon-transition metal alloys were determined using the Electrostatic Levitator system at the Marshall Space Flight Center. The temperature dependence of the viscosity followed an Arrhenius dependence, and the surface tension followed a linear temperature dependence. The density of the melts, including the undercooled region, showed a linear behavior as well. Viscosity and surface tension values were obtain for several of the alloys in the undercooled region.

  18. Density functional theory studies of transition metal nanoparticles in catalysis

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua

    2013-01-01

    Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (

  19. Quantum-based Atomistic Simulation of Transition Metals

    Energy Technology Data Exchange (ETDEWEB)

    Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V; Soderlind, P; Streitz, F H; Tang, M; Yang, L H

    2005-08-29

    First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials.

  20. Method for treating rare earth-transition metal scrap

    Science.gov (United States)

    Schmidt, Frederick A.; Peterson, David T.; Wheelock, John T.; Jones, Lawrence L.

    1992-12-29

    Rare earth-transition metal (e.g., iron) scrap (e.g., Nd-Fe-B scrap) is flux (slag) remelted to reduce tramp non-metallic impurities, such as oxygen and nitrogen, and metallic impurities, such as Li, Na, Al, etc., picked up by the scrap from previous fabrication operations. The tramp impurities are reduced to concentrations acceptable for reuse of the treated alloy in the manufacture of end-use articles, such as permanent magnets. The scrap is electroslag or inductoslag melted using a prefused, rare earth fluoride-bearing flux of CaF.sub.2, CaCl.sub.2 or mixtures thereof or the slag resulting from practice of the thermite reduction process to make a rare earth-iron alloy.

  1. Tangible 3D Modelling

    DEFF Research Database (Denmark)

    Hejlesen, Aske K.; Ovesen, Nis

    2012-01-01

    This paper presents an experimental approach to teaching 3D modelling techniques in an Industrial Design programme. The approach includes the use of tangible free form models as tools for improving the overall learning. The paper is based on lecturer and student experiences obtained through...

  2. Shaping 3-D boxes

    DEFF Research Database (Denmark)

    Stenholt, Rasmus; Madsen, Claus B.

    2011-01-01

    Enabling users to shape 3-D boxes in immersive virtual environments is a non-trivial problem. In this paper, a new family of techniques for creating rectangular boxes of arbitrary position, orientation, and size is presented and evaluated. These new techniques are based solely on position data...

  3. 3D Wire 2015

    DEFF Research Database (Denmark)

    Jordi, Moréton; F, Escribano; J. L., Farias

    This document is a general report on the implementation of gamification in 3D Wire 2015 event. As the second gamification experience in this event, we have delved deeply in the previous objectives (attracting public areas less frequented exhibition in previous years and enhance networking) and ha......, improves socialization and networking, improves media impact, improves fun factor and improves encouragement of the production team....

  4. 3D photoacoustic imaging

    Science.gov (United States)

    Carson, Jeffrey J. L.; Roumeliotis, Michael; Chaudhary, Govind; Stodilka, Robert Z.; Anastasio, Mark A.

    2010-06-01

    Our group has concentrated on development of a 3D photoacoustic imaging system for biomedical imaging research. The technology employs a sparse parallel detection scheme and specialized reconstruction software to obtain 3D optical images using a single laser pulse. With the technology we have been able to capture 3D movies of translating point targets and rotating line targets. The current limitation of our 3D photoacoustic imaging approach is its inability ability to reconstruct complex objects in the field of view. This is primarily due to the relatively small number of projections used to reconstruct objects. However, in many photoacoustic imaging situations, only a few objects may be present in the field of view and these objects may have very high contrast compared to background. That is, the objects have sparse properties. Therefore, our work had two objectives: (i) to utilize mathematical tools to evaluate 3D photoacoustic imaging performance, and (ii) to test image reconstruction algorithms that prefer sparseness in the reconstructed images. Our approach was to utilize singular value decomposition techniques to study the imaging operator of the system and evaluate the complexity of objects that could potentially be reconstructed. We also compared the performance of two image reconstruction algorithms (algebraic reconstruction and l1-norm techniques) at reconstructing objects of increasing sparseness. We observed that for a 15-element detection scheme, the number of measureable singular vectors representative of the imaging operator was consistent with the demonstrated ability to reconstruct point and line targets in the field of view. We also observed that the l1-norm reconstruction technique, which is known to prefer sparseness in reconstructed images, was superior to the algebraic reconstruction technique. Based on these findings, we concluded (i) that singular value decomposition of the imaging operator provides valuable insight into the capabilities of

  5. A Transition to Metallic Hydrogen: Evidence of the Plasma Phase Transition

    Science.gov (United States)

    Silvera, Isaac; Zaghoo, Mohamed; Salamat, Ashkan

    The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T =0 K to very high temperatures. We have conducted measurements of optical properties of hot dense hydrogen in the region of 1.1-1.7 Mbar and up to 2200 K in a diamond anvil cell using pulsed laser heating of the sample. We present evidence in two forms: a plateau in the heating curves (average laser power vs temperature) characteristic of a first-order phase transition with latent heat, and changes in transmittance and reflectance characteristic of a metal for temperatures above the plateau temperature. For thick films the reflectance saturates at ~0.5. The phase line of this transition has a negative slope in agreement with theories of the so-called plasma phase transition. The NSF, Grant DMR-1308641, the DOE Stockpile Stewardship Academic Alliance Program, Grant DE-FG52-10NA29656, and NASA Earth and Space Science Fellowship Program, Award NNX14AP17H supported this research.

  6. 金属零件3D打印技术的应用研究%The Applications and Progress of Manufacturing of Metal Parts by 3 D Printing Technology

    Institute of Scientific and Technical Information of China (English)

    曾光; 韩志宇; 梁书锦; 张鹏; 陈小林; 张平祥

    2014-01-01

    Manufacturing of metal parts by 3D printing technology, as the most advanced and potential technology of 3D printing technologies, presents the most important direction of modern advanced manufacturing technologies .With the de-velopment of science and technology constantly demanding for materials , utilizing the rapid proto-typing technology to pro-duce metal functional parts directly will be the main research direction.3D printing technology is rapidly changing our tra-ditional production mode and life style.3D printing manufacturing technology, which is networked and personalized, will drive the third industrial revolution.Laser engineered net shaping (LENS), selective laser melting (SLM) and electron beam selective melting ( EBSM) are the typical representatives of the metal parts 3D printing technology.Based on the three types of technologies, the metal parts 3D printing technology and its basic principles and application fields are intro-duced.At last, the development prospect of the printing technology is discussed .%金属零件3D打印技术作为整个3D打印体系中最为前沿和最具潜力的技术,是目前先进制造技术的重要发展方向。随着科技发展对材料的不断需求,利用快速成形技术直接制造金属功能零件将会成为该技术的主要发展方向。3D打印技术正在快速改变着人们传统的生产方式和生活方式。以数字化、网络化、个性化、定制化为特点的3D打印制造技术被外界认为将推动第三次工业革命。激光工程化净成形技术(LENS),激光选区熔化技术(SLM)及电子束选区熔化技术(EBSM)3种技术是金属零件3D打印技术的典型代表。对金属零件3D打印技术,包括基本的技术原理及其技术应用领域进行了介绍,最后对金属零件3D打印技术的发展进行了展望。

  7. Tris(bipyridineMetal(II-Templated Assemblies of 3D Alkali-Ruthenium Oxalate Coordination Frameworks: Crystal Structures, Characterization and Photocatalytic Activity in Water Reduction

    Directory of Open Access Journals (Sweden)

    Alla Dikhtiarenko

    2016-02-01

    Full Text Available A series of 3D oxalate-bridged ruthenium-based coordination polymers with the formula of {[ZII(bpy3][MIRu(C2O43]}n (ZII = Zn2+ (1, Cu2+ (3, 4, Ru2+ (5, 6, Os2+ (7, 8; MI = Li+, Na+; bpy = 2,2’-bipyridine and {[ZnII(bpy3](H2O[LiRu(C2O43]}n (2 has been synthesized at room temperature through a self-assembly reaction in aqueous media and characterized by single-crystal and powder X-ray diffraction, elemental analysis, infrared and diffuse reflectance UV–Vis spectroscopy and thermogravimetric analysis. The crystal structures of all compounds comprise chiral 3D honeycomb-like polymeric nets of the srs-type, which possess triangular anionic cages where [ZII(bpy3]2+ cationic templates are selectively embedded. Structural analysis reveals that the electronic configuration of the cationic guests is affected by electrostatic interaction with the anionic framework. Moreover, the MLCT bands gaps values for 1–8 can be tuned in a rational way by judicious choice of [ZII(bpy3]2+ guests. The 3D host-guest polymeric architectures can be used as self-supported heterogeneous photocatalysts for the reductive splitting of water, exhibiting photocatalytic activity for the evolution of H2 under UV light irradiation.

  8. Conducting Polymer 3D Microelectrodes

    Directory of Open Access Journals (Sweden)

    Jenny Emnéus

    2010-12-01

    Full Text Available Conducting polymer 3D microelectrodes have been fabricated for possible future neurological applications. A combination of micro-fabrication techniques and chemical polymerization methods has been used to create pillar electrodes in polyaniline and polypyrrole. The thin polymer films obtained showed uniformity and good adhesion to both horizontal and vertical surfaces. Electrodes in combination with metal/conducting polymer materials have been characterized by cyclic voltammetry and the presence of the conducting polymer film has shown to increase the electrochemical activity when compared with electrodes coated with only metal. An electrochemical characterization of gold/polypyrrole electrodes showed exceptional electrochemical behavior and activity. PC12 cells were finally cultured on the investigated materials as a preliminary biocompatibility assessment. These results show that the described electrodes are possibly suitable for future in-vitro neurological measurements.

  9. New chemistry for the growth of first-row transition metal films by atomic layer deposition

    Science.gov (United States)

    Klesko, Joseph Peter

    Thin films containing first-row transition metals are widely used in microelectronic, photovoltaic, catalytic, and surface-coating applications. In particular, metallic films are essential for interconnects and seed, barrier, and capping layers in integrated circuitry. Traditional vapor deposition methods for film growth include PVD, CVD, or the use of plasma. However, these techniques lack the requisite precision for film growth at the nanoscale, and thus, are increasingly inadequate for many current and future applications. By contrast, ALD is the favored approach for depositing films with absolute surface conformality and thickness control on 3D architectures and in high aspect ratio features. However, the low-temperature chemical reduction of most first-row transition metal cations to their zero-valent state is very challenging due to their negative electrochemical potentials. A lack of strongly-reducing coreagents has rendered the thermal ALD of metallic films an intractable problem for many elements. Additionally, several established ALD processes for metal films are plagued by low growth rates, impurity incorporation, poor nucleation, high surface roughness, or the need for hazardous coreagents. Finally, stoichiometric control of ternary films grown by ALD is rare, but increasingly important, with emerging applications for metal borate films in catalysis and lithium ion batteries. The research herein is focused toward the development of new ALD processes for the broader application of metal, metal oxide, and metal borate thin films to future nanoscale technologies. These processes display self-limited growth and support the facile nucleation of smooth, continuous, high-purity films. Bis(trimethylsilyl) six-membered rings are employed as strongly-reducing organic coreagents for the ALD of titanium and antimony metal films. Additionally, new processes are developed for the growth of high-purity, low-resistivity cobalt and nickel metal films by exploiting the

  10. Unoriented 3d TFTs

    CERN Document Server

    Bhardwaj, Lakshya

    2016-01-01

    This paper generalizes two facts about oriented 3d TFTs to the unoriented case. On one hand, it is known that oriented 3d TFTs having a topological boundary condition admit a state-sum construction known as the Turaev-Viro construction. This is related to the string-net construction of fermionic phases of matter. We show how Turaev-Viro construction can be generalized to unoriented 3d TFTs. On the other hand, it is known that the "fermionic" versions of oriented TFTs, known as Spin-TFTs, can be constructed in terms of "shadow" TFTs which are ordinary oriented TFTs with an anomalous Z_2 1-form symmetry. We generalize this correspondence to Pin+ TFTs by showing that they can be constructed in terms of ordinary unoriented TFTs with anomalous Z_2 1-form symmetry having a mixed anomaly with time-reversal symmetry. The corresponding Pin+ TFT does not have any anomaly for time-reversal symmetry however and hence it can be unambiguously defined on a non-orientable manifold. In case a Pin+ TFT admits a topological bou...

  11. Enhancing conductivity of metallic carbon nanotube networks by transition metal adsorption

    Science.gov (United States)

    Ketolainen, T.; Havu, V.; Puska, M. J.

    2015-02-01

    The conductivity of carbon nanotube thin films is mainly determined by carbon nanotube junctions, the resistance of which can be reduced by several different methods. We investigate electronic transport through carbon nanotube junctions in a four-terminal configuration, where two metallic single-wall carbon nanotubes are linked by a group 6 transition metal atom. The transport calculations are based on the Green's function method combined with the density-functional theory. The transition metal atom is found to enhance the transport through the junction near the Fermi level. However, the size of the nanotube affects the improvement in the conductivity. The enhancement is related to the hybridization of chromium and carbon atom orbitals, which is clearly reflected in the character of eigenstates near the Fermi level. The effects of chromium atoms and precursor molecules remaining adsorbed on the nanotubes outside the junctions are also examined.

  12. Enhancing conductivity of metallic carbon nanotube networks by transition metal adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Ketolainen, T., E-mail: tomi.ketolainen@aalto.fi; Havu, V.; Puska, M. J. [COMP, Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto (Finland)

    2015-02-07

    The conductivity of carbon nanotube thin films is mainly determined by carbon nanotube junctions, the resistance of which can be reduced by several different methods. We investigate electronic transport through carbon nanotube junctions in a four-terminal configuration, where two metallic single-wall carbon nanotubes are linked by a group 6 transition metal atom. The transport calculations are based on the Green’s function method combined with the density-functional theory. The transition metal atom is found to enhance the transport through the junction near the Fermi level. However, the size of the nanotube affects the improvement in the conductivity. The enhancement is related to the hybridization of chromium and carbon atom orbitals, which is clearly reflected in the character of eigenstates near the Fermi level. The effects of chromium atoms and precursor molecules remaining adsorbed on the nanotubes outside the junctions are also examined.

  13. X-ray-absorption near-edge structure of 3d transition elements in tetrahedral coordination: The effect of bond-length variation

    Science.gov (United States)

    Bianconi, A.; Fritsch, E.; Calas, G.; Petiau, J.

    1985-09-01

    The x-ray-absorption near-edge structure (XANES) of transition elements in tetrahedral coordination in crystals and glasses has been studied. We have identified the XANES features in the continuum that can be assigned to multiple scattering within the first coordination shell. The energy positions Er of the XANES peaks in the continuum follow the rule (Er-Eb)d2= const, where Eb is the energy of the prepeak, defined as the first core excitation to the bound antibonding state of T2 symmetry, and d is the interatomic distance. This plot allows us to determine the tetrahedral coordination of a vanadium impurity in a SiO2 glass and to get an estimation of the vanadium-oxygen distance (1.77+/-0.05 Å).

  14. X-ray-absorption near-edge structure of 3d transition elements in tetrahedral coordination: The effect of bond-length variation

    Energy Technology Data Exchange (ETDEWEB)

    Bianconi, A.; Fritsch, E.; Calas, G.; Petiau, J.

    1985-09-15

    The x-ray-absorption near-edge structure (XANES) of transition elements in tetrahedral coordination in crystals and glasses has been studied. We have identified the XANES features in the continuum that can be assigned to multiple scattering within the first coordination shell. The energy positions E/sub r/ of the XANES peaks in the continuum follow the rule (E/sub r/-E/sub b/)d/sup 2/ = const, where E/sub b/ is the energy of the prepeak, defined as the first core excitation to the bound antibonding state of T/sub 2/ symmetry, and d is the interatomic distance. This plot allows us to determine the tetrahedral coordination of a vanadium impurity in a SiO/sub 2/ glass and to get an estimation of the vanadium-oxygen distance (1.77 +- 0.05 A).

  15. Ferroelectric switchable behavior through fast reversible de/adsorption of water spirals in a chiral 3D metal-organic framework.

    Science.gov (United States)

    Dong, Xi-Yan; Li, Bo; Ma, Bin-Bin; Li, Shi-Jun; Dong, Ming-Ming; Zhu, Yan-Yan; Zang, Shuang-Quan; Song, You; Hou, Hong-Wei; Mak, Thomas C W

    2013-07-17

    A polar homochiral 3D MOF [{Co2(L)(bpe)(H2O)}·5H2O]n constructed with cobalt(II) and a new ligand N-(1,3-dicarboxy-5-benzyl)-carboxymethylglycine (H4L) accommodates ordered helical water streams in its helical grooves. It provides the first example of switchable ferroelectric and optical behavior through two-step reversible single-crystal to single-crystal transformation (SCSC) upon desorption/adsorption of water spirals and coordinated water molecules, respectively.

  16. The Holographic Disorder-Driven Supeconductor-Metal Transition

    CERN Document Server

    Arean, Daniel; Landea, Ignacio Salazar; Scardicchio, Antonello

    2015-01-01

    We implement the effects of disorder on a holographic superconductor by introducing a random chemical potential on the boundary. We demonstrate explicitly that increasing disorder leads to the formation of islands where the superconducting order is enhanced and subsequently to the transition to a metal. We study the behavior of the superfluid density and of the conductivity as a function of the strength of disorder. We find explanations for various marked features in the conductivities in terms of hydrodynamic quasi-normal modes of the holographic superconductors. These identifications plus a particular disorder-dependent spectral weight shift in the conductivity point to a signature of the Higgs mode in the context of disordered holographic superconductors. We observe that the behavior of the order parameter close to the transition is not mean-field type as in the clean case, rather we find robust agreement with $\\exp(- A\\, |T-T_c|^{-\

  17. Holographic metal-insulator transition in higher derivative gravity

    Science.gov (United States)

    Ling, Yi; Liu, Peng; Wu, Jian-Pin; Zhou, Zhenhua

    2017-03-01

    We introduce a Weyl term into the Einstein-Maxwell-Axion theory in four dimensional spacetime. Up to the first order of the Weyl coupling parameter γ, we construct charged black brane solutions without translational invariance in a perturbative manner. Among all the holographic frameworks involving higher derivative gravity, we are the first to obtain metal-insulator transitions (MIT) when varying the system parameters at zero temperature. Furthermore, we study the holographic entanglement entropy (HEE) of strip geometry in this model and find that the second order derivative of HEE with respect to the axion parameter exhibits maximization behavior near quantum critical points (QCPs) of MIT. It testifies the conjecture in [1,2] that HEE itself or its derivatives can be used to diagnose quantum phase transition (QPT).

  18. Holographic Metal-Insulator Transition in Higher Derivative Gravity

    CERN Document Server

    Ling, Yi; Wu, Jian-Pin; Zhou, Zhenhua

    2016-01-01

    We introduce a Weyl term into the Einstein-Maxwell-Axion theory in four dimensional spacetime. Up to the first order of the Weyl coupling parameter $\\gamma$, we construct charged black brane solutions without translational invariance in a perturbative manner. Among all the holographic frameworks involving higher derivative gravity, we are the first to obtain metal-insulator transitions (MIT) when varying the system parameters at zero temperature. Furthermore, we study the holographic entanglement entropy (HEE) of strip geometry in this model and find that the second order derivative of HEE with respect to the axion parameter exhibits maximization behavior near quantum critical points (QCPs) of MIT. It testifies the conjecture in 1502.03661 and 1604.04857 that HEE itself or its derivatives can be used to diagnose quantum phase transition (QPT).

  19. Holographic metal-insulator transition in higher derivative gravity

    Directory of Open Access Journals (Sweden)

    Yi Ling

    2017-03-01

    Full Text Available We introduce a Weyl term into the Einstein–Maxwell-Axion theory in four dimensional spacetime. Up to the first order of the Weyl coupling parameter γ, we construct charged black brane solutions without translational invariance in a perturbative manner. Among all the holographic frameworks involving higher derivative gravity, we are the first to obtain metal-insulator transitions (MIT when varying the system parameters at zero temperature. Furthermore, we study the holographic entanglement entropy (HEE of strip geometry in this model and find that the second order derivative of HEE with respect to the axion parameter exhibits maximization behavior near quantum critical points (QCPs of MIT. It testifies the conjecture in [1,2] that HEE itself or its derivatives can be used to diagnose quantum phase transition (QPT.

  20. Transition metal catalysis in the mitochondria of living cells

    Science.gov (United States)

    Tomás-Gamasa, María; Martínez-Calvo, Miguel; Couceiro, José R.; Mascareñas, José L.

    2016-09-01

    The development of transition metal catalysts capable of promoting non-natural transformations within living cells can open significant new avenues in chemical and cell biology. Unfortunately, the complexity of the cell makes it extremely difficult to translate standard organometallic chemistry to living environments. Therefore, progress in this field has been very slow, and many challenges, including the possibility of localizing active metal catalysts into specific subcellular sites or organelles, remain to be addressed. Herein, we report a designed ruthenium complex that accumulates preferentially inside the mitochondria of mammalian cells, while keeping its ability to react with exogenous substrates in a bioorthogonal way. Importantly, we show that the subcellular catalytic activity can be used for the confined release of fluorophores, and even allows selective functional alterations in the mitochondria by the localized transformation of inert precursors into uncouplers of the membrane potential.

  1. Topological Phase Transition in Metallic Single-Wall Carbon Nanotube

    Science.gov (United States)

    Okuyama, Rin; Izumida, Wataru; Eto, Mikio

    2017-01-01

    The topological phase transition is theoretically studied in a metallic single-wall carbon nanotube (SWNT) by applying a magnetic field B parallel to the tube. The Z topological invariant, winding number, is changed discontinuously when a small band gap is closed at a critical value of B, which can be observed as a change in the number of edge states owing to the bulk-edge correspondence. This is confirmed by numerical calculations for finite SWNTs of ˜1 µm length, using a one-dimensional lattice model to effectively describe the mixing between σ and π orbitals and spin-orbit interaction, which are relevant to the formation of the band gap in metallic SWNTs.

  2. Surface entropy of liquid transition and noble metals

    Science.gov (United States)

    Gosh, R. C.; Das, Ramprosad; Sen, Sumon C.; Bhuiyan, G. M.

    2015-07-01

    Surface entropy of liquid transition and noble metals has been investigated using an expression obtained from the hard-sphere (HS) theory of liquid. The expression is developed from the Mayer's extended surface tension formula [Journal of Non-Crystalline Solids 380 (2013) 42-47]. For interionic interaction in metals, Brettonet-Silbert (BS) pseudopotentials and embedded atom method (EAM) potentials have been used. The liquid structure is described by the variational modified hypernetted chain (VMHNC) theory. The essential ingredient of the expression is the temperature dependent effective HS diameter (or packing fraction), which is calculated from the aforementioned potentials together with the VMHNC theory. The obtained results for the surface entropy using the effective HS diameter are found to be good in agreement with the available experimental as well as other theoretical values.

  3. Transistor-like behavior of transition metal complexes

    DEFF Research Database (Denmark)

    Albrecht, Tim; Guckian, A; Ulstrup, Jens

    2005-01-01

    Electron transport through semiconductor and metallic nanoscale structures,(1) molecular monolayers,2-6 and single molecules(7-15) connected to external electrodes display rectification, switch, and staircase functionality of potential importance in future miniaturization of electronic devices....... Common to most reported systems is, however, ultrahigh vacuum and/or cryogenic working conditions. Here we introduce a single-molecule device concept based on a class of robust redox active transition metal (Os(II)/(III)) complexes inserted between the working electrode and tip in an electrochemical...... the redox level is brought into the energy window between the Fermi levels of the electrodes by the overpotential ("gate voltage"). The current-voltage characteristics for two Os(II)/(III) complexes have been characterized systematically and supported by theoretical frames based on molecular charge...

  4. Nanoparticle plasmonics: going practical with transition metal nitrides

    Directory of Open Access Journals (Sweden)

    Urcan Guler

    2015-05-01

    Full Text Available Promising designs and experimental realizations of devices with unusual properties in the field of plasmonics have attracted a great deal of attention over the past few decades. However, the high expectations for realized technology products have not been met so far. The main complication is the absence of robust, high performance, low cost plasmonic materials that can be easily integrated into already established technologies such as microelectronics. This review provides a brief discussion on alternative plasmonic materials for localized surface plasmon applications and focuses on transition metal nitrides, in particular, titanium nitride, which has recently been shown to be a high performance refractory plasmonic material that could replace and even outperform gold in various plasmonic devices. As a material compatible with biological environments and the semiconductor industry, titanium nitride possesses superior properties compared to noble metals such as high temperature durability, chemical stability, corrosion resistance, low cost and mechanical hardness.

  5. Novel synthetic routes to nanocomposites of transition metal phosphides

    Energy Technology Data Exchange (ETDEWEB)

    Milne, S.B.; Lukehart, C.M.; Wittig, J.E. [Vanderbilt Univ., Nashville, TN (United States)] [and others

    1996-10-01

    Novel routes to nanocomposites of transition metal phosphides will be presented. Silica xerogels containing covalently attached organometallic or other coordination compounds were prepared using standard sol-gel methods. The doped xerogels were thermally treated in a reducing atmosphere to yield the desired nanocomposite. Using these techniques, Fe{sub 2}P, RuP, Co{sub 2}P, Rh{sub 2}P, Ni{sub 2}P, Pd{sub 5}P{sub 2}, and PtP{sub 2} nanocomposites have been prepared and characterized.

  6. A Transiting Hot Jupiter Orbiting a Metal-Rich Star

    CERN Document Server

    Dunham, Edward W; Koch, David G; Batalha, Natalie M; Buchhave, Lars A; Brown, Timothy M; Caldwell, Douglas A; Cochran, William D; Endl, Michael; Fischer, Debra; Furesz, Gabor; Gautier, Thomas N; Geary, John C; Gilliland, Ronald L; Gould, Alan; Howell, Steve B; Jenkins, Jon M; Kjeldsen, Hans; Latham, David W; Lissauer, Jack J; Marcy, Geoffrey W; Meibom, Soren; Monet, David G; Rowe, Jason F; Sasselov, Dimitar D

    2010-01-01

    We announce the discovery of Kepler-6b, a transiting hot Jupiter orbiting a star with unusually high metallicity, [Fe/H] = +0.34 +/- 0.04. The planet's mass is about 2/3 that of Jupiter, Mp = 0.67 Mj, and the radius is thirty percent larger than that of Jupiter, Rp = 1.32 Rj, resulting in a density of 0.35 g/cc, a fairly typical value for such a planet. The orbital period is P = 3.235 days. The host star is both more massive than the Sun, Mstar = 1.21 Msun, and larger than the Sun, Rstar = 1.39 Rsun.

  7. First-principles study of transition metal carbides

    Science.gov (United States)

    Connétable, Damien

    2016-12-01

    This study investigates the physical properties of transition metal carbides compounds associated with the Nb-C, Ti-C, Mo-C and W-C alloys systems using first-principles calculations. The ground-state properties (lattice parameters, cohesive energies and magnetism) were analyzed and compared to the experimental and theoretical literature. The simulations are in excellent agreement with experimental findings concerning atomic positions and structures. Elastic properties, computed using a finite-differences approach, are then discussed in detail. To complete the work, their lattice dynamics properties (phonon spectra) were investigated. These results serve to establish that some structures, which are mechanically stable, are dynamically unstable.

  8. CVD-graphene growth on different polycrystalline transition metals

    Directory of Open Access Journals (Sweden)

    M. P. Lavin-Lopez

    2017-01-01

    Full Text Available The chemical vapor deposition (CVD graphene growth on two polycrystalline transition metals (Ni and Cu was investigated in detail using Raman spectroscopy and optical microscopy as a way to synthesize graphene of the highest quality (i.e. uniform growth of monolayer graphene, which is considered a key issue for electronic devices. Key CVD process parameters (reaction temperature, CH4/H2flow rate ratio, total flow of gases (CH4+H2, reaction time were optimized for both metals in order to obtain the highest graphene uniformity and quality. The conclusions previously reported in literature about the performance of low and high carbon solubility metals in the synthesis of graphene and their associated reaction mechanisms, i.e. surface depositionand precipitation on cooling, respectively, was not corroborated by the results obtained in this work. Under the optimal reaction conditions, a large percentage of monolayer graphene was obtained over the Ni foil since the carbon saturation was not complete, allowing carbon atoms to be stored in the bulk metal, which could diffuse forming high quality monolayer graphene at the surface. However, under the optimal reaction conditions, the formation of a non-uniform mixture of few layers and multilayer graphene on the Cu foil was related to the presence of an excess of active carbon atoms on the Cu surface.

  9. Numerical 2D and 3D Investigation of Non-Metallic (Glass, Carbon) Fiber Pull-Out Micromechanics 9in Concrete Matrix)

    OpenAIRE

    Khabaz, A; Krasņikovs, A; Kononova, O; Mačanovskis, A

    2010-01-01

    Short non-metallic (glass, carbon) fibre use for concrete disperse reinforcment is of particular interest, because of much higher fibre/matrix interface area value comparing to industrially produced steel fibres.

  10. Disorder-driven phase transition in La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites

    Energy Technology Data Exchange (ETDEWEB)

    Ade, Ramesh; Singh, R., E-mail: rssp@uohyd.ernet.in [School of Physics, University of Hyderabad, Central University P.O., Hyderabad 500046, Telangana (India)

    2015-08-15

    In the present work we report the structural, electron spin resonance (ESR) and magnetic properties of La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites synthesized by sol-gel method. The critical behavior at the critical point, where the system undergoes phase transition from paramagnetic (PM) to ferromagnetic (FM) state, is investigated by using modified-Arrott plots, Kouvel-Fisher method and critical isotherm analysis. Both the samples show second-order phase transition near the critical point. The decrease in magnetization (M), Curie temperature (T{sub C}), evolution of spin or cluster glass behavior and the nature of second-order phase transition compared to the first-order transition reported in the literature for La{sub 0.67}Ca{sub 0.33}MnO{sub 3} are ascribed to disorder caused by the size mismatch of the A-site cations with Bi and Sm doping at La-site.

  11. 3D and beyond

    Science.gov (United States)

    Fung, Y. C.

    1995-05-01

    This conference on physiology and function covers a wide range of subjects, including the vasculature and blood flow, the flow of gas, water, and blood in the lung, the neurological structure and function, the modeling, and the motion and mechanics of organs. Many technologies are discussed. I believe that the list would include a robotic photographer, to hold the optical equipment in a precisely controlled way to obtain the images for the user. Why are 3D images needed? They are to achieve certain objectives through measurements of some objects. For example, in order to improve performance in sports or beauty of a person, we measure the form, dimensions, appearance, and movements.

  12. Origin of Transitions between Metallic and Insulating States in Simple Metals

    Science.gov (United States)

    Naumov, Ivan I.; Hemley, Russell J.

    2015-04-01

    Unifying principles that underlie recently discovered transitions between metallic and insulating states in elemental solids under pressure are developed. Using group theory arguments and first-principles calculations, we show that the electronic properties of the phases involved in these transitions are controlled by symmetry principles. The valence bands in these systems are described by simple and composite band representations constructed from localized Wannier functions centered on points unoccupied by atoms, and which are not necessarily all symmetrical. The character of the Wannier functions is closely related to the degree of s -p (-d ) hybridization and reflects multicenter chemical bonding in these insulating states. The conditions under which an insulating state is allowed for structures having an integer number of atoms per primitive unit cell as well as reentrant (i.e., metal-insulator-metal) transition sequences are detailed, resulting in predictions of behavior such as phases having band-contact lines. The general principles developed are tested and applied to the alkali and alkaline earth metals, including elements where high-pressure insulating phases have been reported (e.g., Li, Na, and Ca).

  13. Turbulence in a 3D deflagration model for type Ia SNe: II. Intermittency and the deflagration-to-detonation transition probability

    CERN Document Server

    Schmidt, W; Niemeyer, J C; Roepke, F K; Hillebrandt, W

    2009-01-01

    The delayed detonation model describes the observational properties of the majority of type Ia supernovae very well. Using numerical data from a three-dimensional deflagration model for type Ia supernovae, the intermittency of the turbulent velocity field and its implications on the probability of a deflagration-to-detonation (DDT) transition are investigated. From structure functions of the turbulent velocity fluctuations, we determine intermittency parameters based on the log-normal and the log-Poisson models. On the other hand, the analysis of the turbulent velocity fluctuations in the vicinity of the flame front by Roepke suggests a much higher probability of large velocity fluctuations on the grid scale in comparison to the log-normal intermittency model. Following Pan et al., we computed probability density functions for a DDT for the different distributions. Assuming that a DDT can occur in the stirred flame regime, as proposed by Woosley et al., the log-normal model would imply a delayed detonation be...

  14. Growth-dissolution-regrowth transitions of Fe3O4 nanoparticles as building blocks for 3D magnetic nanoparticle clusters under hydrothermal conditions.

    Science.gov (United States)

    Lin, Mouhong; Huang, Haoliang; Liu, Zuotao; Liu, Yingju; Ge, Junbin; Fang, Yueping

    2013-12-10

    Magnetic nanoparticle clusters (MNCs) are a class of secondary structural materials that comprise chemically defined nanoparticles assembled into clusters of defined size. Herein, MNCs are fabricated through a one-pot solvothermal reaction featuring self-limiting assembly of building blocks and the controlled reorganization process. Such growth-dissolution-regrowth fabrication mechanism overcomes some limitations of conventional solvothermal fabrication methods with regard to restricted available feature size and structural complexity, which can be extended to other oxides (as long as one can be chelated by EDTA-2Na). Based on this method, the nanoparticle size of MNCs is tuned between 6.8 and 31.2 nm at a fixed cluster diameter of 120 nm, wherein the critical size for superparamagnetic-ferromagnetic transition is estimated from 13.5 to 15.7 nm. Control over the nature and secondary structure of MNCs gives an excellent model system to understand the nanoparticle size-dependent magnetic properties of MNCs. MNCs have potential applications in many different areas, while this work evaluates their cytotoxicity and Pb(2+) adsorption capacity as initial application study.

  15. An aerial 3D printing test mission

    Science.gov (United States)

    Hirsch, Michael; McGuire, Thomas; Parsons, Michael; Leake, Skye; Straub, Jeremy

    2016-05-01

    This paper provides an overview of an aerial 3D printing technology, its development and its testing. This technology is potentially useful in its own right. In addition, this work advances the development of a related in-space 3D printing technology. A series of aerial 3D printing test missions, used to test the aerial printing technology, are discussed. Through completing these test missions, the design for an in-space 3D printer may be advanced. The current design for the in-space 3D printer involves focusing thermal energy to heat an extrusion head and allow for the extrusion of molten print material. Plastics can be used as well as composites including metal, allowing for the extrusion of conductive material. A variety of experiments will be used to test this initial 3D printer design. High altitude balloons will be used to test the effects of microgravity on 3D printing, as well as parabolic flight tests. Zero pressure balloons can be used to test the effect of long 3D printing missions subjected to low temperatures. Vacuum chambers will be used to test 3D printing in a vacuum environment. The results will be used to adapt a current prototype of an in-space 3D printer. Then, a small scale prototype can be sent into low-Earth orbit as a 3-U cube satellite. With the ability to 3D print in space demonstrated, future missions can launch production hardware through which the sustainability and durability of structures in space will be greatly improved.

  16. 3D Surgical Simulation

    Science.gov (United States)

    Cevidanes, Lucia; Tucker, Scott; Styner, Martin; Kim, Hyungmin; Chapuis, Jonas; Reyes, Mauricio; Proffit, William; Turvey, Timothy; Jaskolka, Michael

    2009-01-01

    This paper discusses the development of methods for computer-aided jaw surgery. Computer-aided jaw surgery allows us to incorporate the high level of precision necessary for transferring virtual plans into the operating room. We also present a complete computer-aided surgery (CAS) system developed in close collaboration with surgeons. Surgery planning and simulation include construction of 3D surface models from Cone-beam CT (CBCT), dynamic cephalometry, semi-automatic mirroring, interactive cutting of bone and bony segment repositioning. A virtual setup can be used to manufacture positioning splints for intra-operative guidance. The system provides further intra-operative assistance with the help of a computer display showing jaw positions and 3D positioning guides updated in real-time during the surgical procedure. The CAS system aids in dealing with complex cases with benefits for the patient, with surgical practice, and for orthodontic finishing. Advanced software tools for diagnosis and treatment planning allow preparation of detailed operative plans, osteotomy repositioning, bone reconstructions, surgical resident training and assessing the difficulties of the surgical procedures prior to the surgery. CAS has the potential to make the elaboration of the surgical plan a more flexible process, increase the level of detail and accuracy of the plan, yield higher operative precision and control, and enhance documentation of cases. Supported by NIDCR DE017727, and DE018962 PMID:20816308

  17. TOWARDS: 3D INTERNET

    Directory of Open Access Journals (Sweden)

    Ms. Swapnali R. Ghadge

    2013-08-01

    Full Text Available In today’s ever-shifting media landscape, it can be a complex task to find effective ways to reach your desired audience. As traditional media such as television continue to lose audience share, one venue in particular stands out for its ability to attract highly motivated audiences and for its tremendous growth potential the 3D Internet. The concept of '3D Internet' has recently come into the spotlight in the R&D arena, catching the attention of many people, and leading to a lot of discussions. Basically, one can look into this matter from a few different perspectives: visualization and representation of information, and creation and transportation of information, among others. All of them still constitute research challenges, as no products or services are yet available or foreseen for the near future. Nevertheless, one can try to envisage the directions that can be taken towards achieving this goal. People who take part in virtual worlds stay online longer with a heightened level of interest. To take advantage of that interest, diverse businesses and organizations have claimed an early stake in this fast-growing market. They include technology leaders such as IBM, Microsoft, and Cisco, companies such as BMW, Toyota, Circuit City, Coca Cola, and Calvin Klein, and scores of universities, including Harvard, Stanford and Penn State.

  18. Effect of transition metal dopants on mechanical properties and biocompatibility of zirconia ceramics.

    Science.gov (United States)

    Oh, Gye-Jeong; Park, Sang-Won; Yun, Kwi-Dug; Lim, Hyun-Pil; Son, Hye-Ju; Koh, Jeong-Tae; Lee, Kyung-Ku; Lee, Doh-Jae; Lee, Kwang-Min; Fisher, John G

    2013-06-01

    In this study, the effect of transition metal dopants, originally added as colouring agents, on the mechanical properties and biocompatibility of sintered zirconia was investigated. This study confirmed that transition metal dopants could have a slight detrimental effect on the mechanical properties of zirconia. The addition of metal dopants did not affect the adhesion and proliferation of gingival fibroblasts.

  19. Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor.

    Science.gov (United States)

    Ugeda, Miguel M; Bradley, Aaron J; Shi, Su-Fei; da Jornada, Felipe H; Zhang, Yi; Qiu, Diana Y; Ruan, Wei; Mo, Sung-Kwan; Hussain, Zahid; Shen, Zhi-Xun; Wang, Feng; Louie, Steven G; Crommie, Michael F

    2014-12-01

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) are emerging as a new platform for exploring 2D semiconductor physics. Reduced screening in two dimensions results in markedly enhanced electron-electron interactions, which have been predicted to generate giant bandgap renormalization and excitonic effects. Here we present a rigorous experimental observation of extraordinarily large exciton binding energy in a 2D semiconducting TMD. We determine the single-particle electronic bandgap of single-layer MoSe2 by means of scanning tunnelling spectroscopy (STS), as well as the two-particle exciton transition energy using photoluminescence (PL) spectroscopy. These yield an exciton binding energy of 0.55 eV for monolayer MoSe2 on graphene—orders of magnitude larger than what is seen in conventional 3D semiconductors and significantly higher than what we see for MoSe2 monolayers in more highly screening environments. This finding is corroborated by our ab initio GW and Bethe-Salpeter equation calculations which include electron correlation effects. The renormalized bandgap and large exciton binding observed here will have a profound impact on electronic and optoelectronic device technologies based on single-layer semiconducting TMDs.

  20. Spiral magnetic order and pressure-induced superconductivity in transition metal compounds

    Science.gov (United States)

    Wang, Yishu; Feng, Yejun; Cheng, J.-G.; Wu, W.; Luo, J. L.; Rosenbaum, T. F.

    2016-01-01

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity. PMID:27708255

  1. Spiral magnetic order and pressure-induced superconductivity in transition metal compounds

    Science.gov (United States)

    Wang, Yishu; Feng, Yejun; Cheng, J.-G.; Wu, W.; Luo, J. L.; Rosenbaum, T. F.

    2016-10-01

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity.

  2. Transition metal exchanged β zeolites: Characterization of the metal state and catalytic application in the methanol conversion to hydrocarbons

    NARCIS (Netherlands)

    Esquivel, D.; Cruz-Cabeza, A.J.; Jiménez-Sanchidrián, C.; Romero-Salguero, F.J.

    2013-01-01

    Various first-row transition metal cations (Cr3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+ and Zn2+) have been introduced to zeolite beta using ion exchange procedures. Both aluminum and transition metal sites were studied by UV-Vis spectroscopy, XPS and Al-27 NMR. Generally, ion exchange favored the incorporat

  3. 3 D localization system for inspection activities in metallic plates; Sistema de localizacao em tres dimensoes para auxilio na atividade de inspecao em chapas metalicas

    Energy Technology Data Exchange (ETDEWEB)

    Bonacin, Mario Vicente; Polli, Helton Luis; Czaikowski, Daniel Irineu; Arruda, Lucia Valeria Ramos de; Neves Junior, Flavio; Oliveira, Daniel Rossato de [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, Parana (Brazil)

    2008-07-01

    This work presents the development of a 3D localization system based on inertial sensors. The prototype aims for its application in the oil and gas industry, which presents deficiencies on automation of inspection procedures. Recent advances on the field of Nondestructive Testing (NDT) have contributed to automation of these inspections, but installation and removal of NDT equipment, as well as location measurements and data acquired processing, are still highly dependent on labour-human. However, only the double integration of data from the inertial sensors - position determination - does not reach the precision level required by inspection activity. It requires the use of techniques and methods to minimize errors. Different models and techniques can be applied to minimize these undesired effects in addition with filters as the Kalman filter, widely used on problems of estimation of trajectories and fusion of sensors. This paper presents the modeling and implementation of some of these techniques, obtaining interesting results. (author)

  4. Defects and ferromagnetism in transition metal doped zinc oxide

    Science.gov (United States)

    Thapa, Sunil

    Transition metal doped zinc oxide has been studied recently due to its potential application in spintronic devices. The magnetic semiconductor, often called Diluted Magnetic Semiconductors (DMS), has the ability to incorporate both charge and spin into a single formalism. Despite a large number of studies on ferromagnetism in ZnO based DMS and the realization of its room temperature ferromagnetism, there is still a debate about the origin of the ferromagnetism. In this work, the synthesis and characterization of transition metal doped zinc oxide have been carried out. The sol-gel method was used to synthesize thin films, and they were subsequently annealed in air. Characterization of doped zinc oxide films was carried out using the UV-visible range spectrometer, scanning electron microscopy, superconducting quantum interference device (SQUID), x-ray diffraction(XRD) and positron annihilation spectroscopy. Hysteresis loops were obtained for copper and manganese doped zinc oxide, but a reversed hysteresis loop was observed for 2% Al 3% Co doped zinc oxide. The reversed hysteresis loop has been explained using a two-layer model.

  5. Effects of interband transitions on Faraday rotation in metallic nanoparticles.

    Science.gov (United States)

    Wysin, G M; Chikan, Viktor; Young, Nathan; Dani, Raj Kumar

    2013-08-14

    The Faraday rotation in metallic nanoparticles is considered based on a quantum model for the dielectric function ϵ(ω) in the presence of a DC magnetic field B. We focus on effects in ϵ(ω) due to interband transitions (IBTs), which are important in the blue and ultraviolet for noble metals used in plasmonics. The dielectric function is found using the perturbation of the electron density matrix due to the optical field of the incident electromagnetic radiation. The calculation is applied to transitions between two bands (d and p, for example) separated by a gap, as one finds in gold at the L-point of the Fermi surface. The result of the DC magnetic field is a shift in the effective optical frequency causing IBTs by ±μBB/ħ, where opposite signs are associated with left/right circular polarizations. The Faraday rotation for a dilute solution of 17 nm diameter gold nanoparticles is measured and compared with both the IBT theory and a simpler Drude model for the bound electron response. Effects of the plasmon resonance mode on Faraday rotation in nanoparticles are also discussed.

  6. 3D Printable Graphene Composite

    Science.gov (United States)

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-01

    In human being’s history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today’s personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite’s linear thermal coefficient is below 75 ppm·°C-1 from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  7. Electron-phonon coupling and structural phase transitions in early transition metal oxides and chalcogenides

    Science.gov (United States)

    Farley, Katie Elizabeth

    Pronounced nonlinear variation of electrical transport characteristics as a function of applied voltage, temperature, magnetic field, strain, or photo-excitation is usually underpinned by electronic instabilities that originate from the complex interplay of spin, orbital, and lattice degrees of freedom. This dissertation focuses on two canonical materials that show pronounced discontinuities in their temperature-dependent resistivity as a result of electron---phonon and electron---electron correlations: orthorhombic TaS3 and monoclinic VO2. Strong electron-phonon interactions in transition metal oxides and chalcogenides results in interesting structural and electronic phase transitions. The properties of the material can be changed drastically in response to external stimuli such as temperature, voltage, or light. Understanding the influence these interactions have on the electronic structure and ultimately transport characteristics is of utmost importance in order to take these materials from a fundamental aspect to prospective applications such as low-energy interconnects, steep-slope transistors, and synaptic neural networks. This dissertation describes synthetic routes to nanoscale TaS3 and VO2, develops mechanistic understanding of their electronic instabilities, and in the case of the latter system explores modulation of the electronic and structural phase transition via the incorporation of substitutional dopant atoms. We start in chapter 2 with a detailed study of the synthesis and electronic transport properties of TaS3, which undergoes a Peierls' distortion to form a charge density wave. Scaling this material down to the nanometer-sized regime allows for interrogation of single or discrete phase coherent domains. Using electrical transport and broad band noise measurements, the dynamics of pinning/depinning of the charge density wave is investigated. Chapter 3 provides a novel synthetic approach to produce high-edge-density MoS2 nanorods. MoS2 is a

  8. Polynuclear transition metal complexes with thiocarbohydrazide and dithiocarbamates

    Science.gov (United States)

    Siddiqi, K. S.; Khan, Sadaf; Nami, Shahab A. A.; El-ajaily, M. M.

    2007-07-01

    Sn(tch) 2{MCl 2} 2 was prepared from the precursor Sn(tch) 2 and MCl 2. It was subsequently allowed to react with diethyldithiocarbamate which yielded the trinuclear complexes of the type Sn(tch) 2{M 2(dtc) 4}, where tch = thiocarbohydrazide, M = Mn(II), Fe(II), Co(II), Ni(II), Cu(II) and dtc = diethyldithiocarbamate. They were characterized on the basis of microanalytical, thermal (TGA/DSC), spectral (IR, UV-vis, EPR, 1H NMR) studies, conductivity measurement and magnetic moment data. On the basis of spectral data a tetrahedral geometry has been proposed for the halide complexes, Sn(tch) 2{MCl 2} 2 except for Cu(II) which exhibits a square planar coordination although the transition metal ion in Sn(tch) 2{M 2(dtc) 4} achieves an octahedral geometry where the dithiocarbamato moiety acts as a symmetrical bidentate ligand. The bidentate nature has been established by the appearance of a sharp single ν(C-S) around 1000 cm -1. A downfield shift observed in NH a and NH b protons on moving from Sn(tch) 2 to Sn(tch) 2{MCl 2} 2 is due to the drift of electrons toward metal atoms. A two-step pyrolysis has been observed in the Sn(tch) 2{MCl 2} 2 complexes while their dithiocarbamato derivatives exhibit a three-stage degradation pattern. Finally, the in vitro antibacterial activity of Sn(tch) 2{M 2(dtc) 4} and the mononuclear Sn(tch) 2 has been carried out on bacterial strains Escherichia coli and Salmonella typhi. The compounds were found to be active against the test organisms. The activity of the complexes is enhanced with increasing concentration. The maximum activity in both the strains was achieved by cobalt(II) dithiocarbamate complex. Minimum activity was found for Sn(tch) 2 which generally increases with the introduction of transition metal ion in the complex.

  9. DNA nuclease activity of Rev-coupled transition metal chelates.

    Science.gov (United States)

    Joyner, Jeff C; Keuper, Kevin D; Cowan, J A

    2012-06-07

    Artificial nucleases containing Rev-coupled metal chelates based on combinations of the transition metals Fe(2+), Co(2+), Ni(2+), and Cu(2+) and the chelators DOTA, DTPA, EDTA, NTA, tripeptide GGH, and tetrapeptide KGHK have been tested for DNA nuclease activity. Originally designed to target reactive transition metal chelates (M-chelates) to the HIV-1 Rev response element mRNA, attachment to the arginine-rich Rev peptide also increases DNA-binding affinity for the attached M-chelates. Apparent K(D) values ranging from 1.7 to 3.6 µM base pairs for binding of supercoiled pUC19 plasmid DNA by Ni-chelate-Rev complexes were observed, as a result of electrostatic attraction between the positively-charged Rev peptide and negatively-charged DNA. Attachment of M-chelates to the Rev peptide resulted in enhancements of DNA nuclease activity ranging from 1-fold (no enhancement) to at least 13-fold (for Cu-DTPA-Rev), for the rate of DNA nicking, with second order rate constants for conversion of DNA(supercoiled) to DNA(nicked) up to 6 × 10(6) M(-1) min(-1), and for conversion of DNA(nicked) to DNA(linear) up to 1 × 10(5) M(-1) min(-1). Freifelder-Trumbo analysis and the ratios of linearization and nicking rate constants (k(lin)/k(nick)) revealed concerted mechanisms for nicking and subsequent linearization of plasmid DNA for all of the Rev-coupled M-chelates, consistent with higher DNA residency times for the Rev-coupled M-chelates. Observed rates for Rev-coupled M-chelates were less skewed by differing DNA-binding affinities than for M-chelates lacking Rev, as a result of the narrow range of DNA-binding affinities observed, and therefore relationships between DNA nuclease activity and other catalyst properties, such as coordination unsaturation, the ability to consume ascorbic acid and generate diffusible radicals, and the identity of the metal center, are now clearly illustrated in light of the similar DNA-binding affinities of all M-chelate-Rev complexes. This work

  10. Discovery of elusive structures of multifunctional transition-metal borides.

    Science.gov (United States)

    Liang, Yongcheng; Wu, Zhaobing; Yuan, Xun; Zhang, Wenqing; Zhang, Peihong

    2016-01-14

    A definitive determination of crystal structures is an important prerequisite for designing and exploiting new functional materials. Even though tungsten and molybdenum borides (TMBx) are the prototype for transition-metal light-element compounds with multiple functionalities, their elusive crystal structures have puzzled scientists for decades. Here, we discover that the long-assumed TMB2 phases with the simple hP3 structure (hP3-TMB2) are in fact a family of complex TMB3 polytypes with a nanoscale ordering along the axial direction. Compared with the energetically unfavorable and dynamically unstable hP3-TMB2 phase, the energetically more favorable and dynamically stable TMB3 polytypes explain the experimental structural parameters, mechanical properties, and X-ray diffraction (XRD) patterns better. We demonstrate that such a structural and compositional modification from the hP3-TMB2 phases to the TMB3 polytypes originates from the relief of the strong antibonding interaction between d electrons by removing one third of metal atoms systematically. These results resolve the longstanding structural mystery of this class of metal borides and uncover a hidden family of polytypic structures. Moreover, these polytypic structures provide an additional hardening mechanism by forming nanoscale interlocks that may strongly hinder the interlayer sliding movements, which promises to open a new avenue towards designing novel superhard nanocomposite materials by exploiting the coexistence of various polytypes.

  11. Supported transition metal nanomaterials: Nanocomposites synthesized by ionizing radiation

    Science.gov (United States)

    Clifford, D. M.; Castano, C. E.; Rojas, J. V.

    2017-03-01

    Nanostructures decorated with transition metal nanoparticles using ionizing radiation as a synthesis method in aqueous solutions represents a clean alternative to existing physical, chemical and physicochemical methods. Gamma irradiation of aqueous solutions generates free radicals, both oxidizing and reducing species, all distributed homogeneously. The presence of oxidant scavengers in situ during irradiation generates a highly reductive environment favoring the reduction of the metal precursors promoting seed formation and nanoparticle growth. Particle growth is controlled by addition of surfactants, polymers or various substrates, otherwise referred to as supports, which enhance the formation of well dispersed nanoparticles. Furthermore, the combination of nanoparticles with supports can offer desirable synergisms not solely presented by the substrate or nanoparticles. Thus, supported nanoparticles offer a huge diversity of applications. Among the ionizing radiation methods to synthesize nanomaterials and modify their characteristics, gamma irradiation is of growing interest and it has shown tremendous potential in morphological control and distribution of particle size by judiciously varying parameters including absorbed dose, dose rate, concentration of metal precursor, and stabilizing agents. In this work, major advances on the synthesis of supported nanoparticles through gamma irradiation are reviewed as well as the opportunities to develop and exploit new composites using gamma-rays and other accessible ionizing radiation sources such as X-rays.

  12. Selective and low temperature transition metal intercalation in layered tellurides

    Science.gov (United States)

    Yajima, Takeshi; Koshiko, Masaki; Zhang, Yaoqing; Oguchi, Tamio; Yu, Wen; Kato, Daichi; Kobayashi, Yoji; Orikasa, Yuki; Yamamoto, Takafumi; Uchimoto, Yoshiharu; Green, Mark A.; Kageyama, Hiroshi

    2016-12-01

    Layered materials embrace rich intercalation reactions to accommodate high concentrations of foreign species within their structures, and find many applications spanning from energy storage, ion exchange to secondary batteries. Light alkali metals are generally most easily intercalated due to their light mass, high charge/volume ratio and in many cases strong reducing properties. An evolving area of materials chemistry, however, is to capture metals selectively, which is of technological and environmental significance but rather unexplored. Here we show that the layered telluride T2PTe2 (T=Ti, Zr) displays exclusive insertion of transition metals (for example, Cd, Zn) as opposed to alkali cations, with tetrahedral coordination preference to tellurium. Interestingly, the intercalation reactions proceed in solid state and at surprisingly low temperatures (for example, 80 °C for cadmium in Ti2PTe2). The current method of controlling selectivity provides opportunities in the search for new materials for various applications that used to be possible only in a liquid.

  13. Research on 3D Sheet Metal Design System Based on OpenCASCADE Modeling Kermel%基于Pro/E的渐开线圆柱蜗杆的参数化建模研究

    Institute of Scientific and Technical Information of China (English)

    赵慧勇

    2012-01-01

    主要阐述了通过曲线、曲面、实体的流程进行蜗杆参数化建模的方法.首先进行了柱面坐标系下两个端面齿形的渐开线、齿根圆弧、齿顶圆弧以及螺旋母线的方程推导,讨论了齿根圆大于和小于基圆两种情况的处理方法,完成了单头蜗杆齿槽的线框模型.然后,通过造型工具生成曲面模型,通过旋转绘制蜗杆齿坯,使用曲面实体化切除方法生成实体模型、齿槽阵列、添加参数关系,生成通用圆柱蜗杆的参数化实体模型.%The traditional second development method in commercial software can not meet the flexibility and interactivity requirements of sheet metal design.lt is a more feasible way to construct 3D design environment based on modeling kernel.After analyzing the developing model and data structure of OpenCASCADE kernel,the sheet metal unfolding method is combined with OpenCASCADE system to build the 3D sheet metal design system using VC++ tools.The mathematical unfolding models of traditional sheet metal are constructed.Based on the model data and algorithm,the display modules are integrated with the underlying data by calling the OpenCASCADE modeling functions.This method improves the flexibility and scalability of sheet metal design,which are insufficient with the traditional second development mode.

  14. Oxidation of Group 8 transition-Metal Hydrides and Ionic Hydrogenation of Ketones and Aldehydes

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Kjell-Tore

    1996-08-01

    Transition-metal hydrides have received considerable attention during the last decades because of their unusual reactivity and their potential as homogeneous catalysts for hydrogenation and other reactions of organic substrates. An important class of catalytic processes where transition-metal hydrides are involved is the homogeneous hydrogenation of alkenes, alkynes, ketones, aldehydes, arenes and nitro compounds. This thesis studies the oxidation of Group 8 transition-metal hydrides and the ionic hydrogenation of ketones and aldehydes.

  15. Charge-transfer gap closure in transition-metal halides under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Chen, A.L.; Yu, P.Y.

    1995-01-01

    Insulator-to-metal transition induced by pressure has been studied in three transition metal iodides: NiI{sub 2}, CoI{sub 2} and FeI{sub 2} using optical absorption and resistivity measurements at room temperature. Comparisons between the results obtained by these two techniques suggested that the closure of the charge-transfer gap is the principal mechanism responsible for the insulator-to-metal transition in these materials.

  16. Strain Induced Insulator-Metal Transition in Single Wall Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    丁建文; 颜晓红; 刘超平; 唐娜斯

    2004-01-01

    In terms of a single-π orbital model, an analytical expression of the lowest-lying conduction-band and the highestlying valence-band is derived for single wall carbon nanotubes under both the uniaxial and torsional strains. We observe not only semiconductor-metal transitions in primary metallic tubes, but also insulator-metal transitions in semiconducting tubes. Additionally, an indirect transition of electrons and a quantized electron-resonance have been expected in optical spectrum experiments of the nanotubes.

  17. DC and RF characterization of InGaAs replacement metal gate (RMG) nFETs on SiGe-OI FinFETs fabricated by 3D monolithic integration

    Science.gov (United States)

    Deshpande, V.; Djara, V.; O'Connor, E.; Hashemi, P.; Balakrishnan, K.; Caimi, D.; Sousa, M.; Czornomaz, L.; Fompeyrine, J.

    2017-02-01

    We report the first RF characterization of short-channel replacement metal gate (RMG) InGaAs-OI nFETs built in a 3D monolithic (3DM) CMOS process. This process features RMG InGaAs-OI nFET top layer and SiGe-OI fin pFET bottom layer. We demonstrate state-of-the-art device integration on both levels. The bottom layer SiGe-OI pFETs are fabricated with a Gate-First (GF) process with fins and featuring epitaxial raised source drain (RSD) as well as silicide contact layer. The top layer InGaAs nFETs are fabricated with a RMG process featuring a self-aligned epitaxial raised source drain (RSD). We show that the 3D monolithic integration scheme does not degrade the performance of the bottom SiGe-OI pFETs owing to an optimized thermal budget for the top InGaAs nFETs. From the RF characterizations performed (post-3D monolithic process) on multifinger-gate InGaAs-OI nFETs, we extract a cut-off frequency (Ft) of 16.4 GHz at a gate-length (Lg) of 120 nm. Measurements on various gate lengths shows increasing cut-off frequency with decreasing gate-length.

  18. Peruvian perovskite Between Transition-metal to PGM/PlatinumGroupMetal Catalytic Fusion

    Science.gov (United States)

    Maksoed, Wh-

    2016-11-01

    Strongly correlated electronic materials made of simple building blocks, such as a transition-metal ion in an octahedral oxygen cage forming a perovskite structure- Dagotto & Tokura for examples are the high-temperature superconductivity & the CMR/Colossal Magnetoresistance . Helium-4 denotes from LC Case,ScD: "Catalytic Fusion of Deuterium into Helium-4"- 1998 dealt with gaseous D2- "contacted with a supported metallic catalyst at superatmospheric pressure". The catalyst is a platinum-group metal, at about 0.5% - 1% by weight, on activated C. Accompanies Stephen J Geier, 2010 quotes "transition metal complexes", the Energy thus produced is enormous, and because the deuterium is very cheap in the form of heavy water (less than US 1/g), the fuel cost is very low (<<1 %/KwH). "The oceans contain enough deuterium to satisfy the Earth's energy needs for many millions of year" to keep "maria"/Latin name of seas &Deuteronomy to be eternally preserves. Heartfelt Gratitudes to HE. Mr. Prof. Ir. HANDOJO.

  19. Adlayer Core-Level Shifts of Random Metal Overlayers on Transition-Metal Substrates

    DEFF Research Database (Denmark)

    Ganduglia-Pirovano, M. V.; Kudrnovský, J.; Scheffler, M.

    1997-01-01

    We calculate the difference of the ionization energies of a core electron of a surface alloy, i.e., a B atom in a A(1-x)B(x) overlayer on a fee B(001) substrate, and a core electron of the clean fee B(001) surface using density-functional theory. We analyze the initial-state contributions and the...... the initial-state trends are explained in terms of the change of inter- and intra-atomic screening upon alloying. A possible role of alloying on the chemical reactivity of metal surfaces is discussed....... and the screening effects induced by the core hole, and study the influence of the alloy composition for a number of noble metal-transition metal systems. Our analysis clearly indicates the importance of final-state screening effects for the interpretation of measured core-level shifts. Calculated deviations from...

  20. Copper Electrodeposition for 3D Integration

    CERN Document Server

    Beica, Rozalia; Ritzdorf, Tom

    2008-01-01

    Two dimensional (2D) integration has been the traditional approach for IC integration. Due to increasing demands for providing electronic devices with superior performance and functionality in more efficient and compact packages, has driven the semiconductor industry to develop more advanced packaging technologies. Three-dimensional (3D) approaches address both miniaturization and integration required for advanced and portable electronic products. Vertical integration proved to be essential in achieving a greater integration flexibility of disparate technologies, reason for which a general trend of transition from 2D to 3D integration is currently being observed in the industry. 3D chip integration using through silicon via (TSV) copper is considered one of the most advanced technologies among all different types of 3D packaging technologies. Copper electrodeposition is one of technologies that enable the formation of TSV structures. Because of its well-known application for copper damascene, it was believed ...