Unambiguously identifying spin states of transition-metal ions in the Earth (Invited)

Science.gov (United States)

Hsu, H.

2010-12-01

The spin state of a transition-metal ion in crystalline solids, defined by the number of unpaired electrons in the ion’s incomplete 3d shell, may vary with many factors, such as temperature, pressure, strain, and the local atomic configuration, to name a few. Such a phenomenon, known as spin-state crossover, plays a crucial role in spintronic materials. Recently, the pressure-induced spin-state crossover in iron-bearing minerals has been recognized to affect the minerals’ structural and elastic properties. However, the detailed mechanism of such crossover in iron-bearing magnesium silicate perovskite, the most abundant mineral in the Earth, remains unclear. A significant part of this confusion arises from the difficulty in reliably extracting the spin state from experiments. For the same reason, the thermally-induced spin-state crossover in lanthanum cobaltite (LaCoO3) has been controversial for more than four decades. In this talk, I will discuss how first-principle calculations can help clarifying these long-standing controversies. In addition to the total energy, equation of state, and elastic properties of each spin state, first-principle calculations also predict the electric field gradient (EFG) at the nucleus of each transition-metal ion. Our calculations showed that the nuclear EFG, a quantity that can be measured via Mössbauer or nuclear magnetic resonance (NMR) spectroscopy, depends primarily on the spin state, irrespective of the concentration or configuration of transition-metal ions. Such robustness makes EFG a unique fingerprint to identify the spin state. The combination of first-principle calculations and Mössbauer/NMR spectroscopy can therefore be a reliable and efficient approach in tackling spin-state crossover problems in the Earth. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The

Tunable electronic and magnetic properties in germanene by alkali, alkaline-earth, group III and 3d transition metal atom adsorption.

Science.gov (United States)

Li, Sheng-shi; Zhang, Chang-wen; Ji, Wei-xiao; Li, Feng; Wang, Pei-ji; Hu, Shu-jun; Yan, Shi-shen; Liu, Yu-shen

2014-08-14

We performed first-principles calculations to study the adsorption characteristics of alkali, alkali-earth, group III, and 3d transition-metal (TM) adatoms on germanene. We find that the adsorption of alkali or alkali-earth adatoms on germanene has minimal effects on geometry of germanene. The significant charge transfer from alkali adatoms to germanene leads to metallization of germanene, whereas alkali-earth adatom adsorption, whose interaction is a mixture of ionic and covalent, results in semiconducting behavior with an energy gap of 17-29 meV. For group III adatoms, they also bind germanene with mixed covalent and ionic bonding character. Adsorption characteristics of the transition metals (TMs) are rather complicated, though all TM adsorptions on germanene exhibit strong covalent bonding with germanene. The main contributions to the strong bonding are from the hybridization between the TM 3d and Ge pz orbitals. Depending on the induced-TM type, the adsorbed systems can exhibit metallic, half-metallic, or semiconducting behavior. Also, the variation trends of the dipole moment and work function with the adsorption energy across the different adatoms are discussed. These findings may provide a potential avenue to design new germanene-based devices in nanoelectronics.

Interaction of intermetallic compounds formed by rare earths, scandium, yttrium and 3d-transition metals, with gaseous ammonia

International Nuclear Information System (INIS)

Shilkin, S.P.; Volkova, L.S.

1992-01-01

Interaction of the RT n intermetallic compounds, where R Sc, Y, rare earths, T = Fe, Co, Ni; n = 2,3,5, with gaseous ammonia under pressure of 1MPa and at temperatures of 293, 723 and 798 K is studied. It is established on the basis of roentgenographic studied, chemical analysis data, X-ray photoelectron spectroscopy and specific surface measurements that metallic matrixes of intermetallides decompose into nitrides and transition metal phases at temperatures of 723 and 798 K under effect of ammonia and independent of structural types of the source materials; partial or complete decomposition of intermetallides through ammonia with formation of transition metal mixture, binary hydrides and nitrides of the most electropositive metal the above systems occurs at the temperature of 293 K depending on the heat of the source compounds and their tendency to decomposition under ammonia effect

Magnetism in rare-earth metals and rare-earth intermetallic compounds

International Nuclear Information System (INIS)

Johansson, B.; Nordstroem, L.; Eriksson, O.; Brooks, M.S.S.

1991-01-01

Some of out recent local spin density electronic structure calculations for a number of ferromagnetic rare-earth systems are reviewed. A simplified model of the level densities for rare-earth (R) transition metal (M) intermetallic compounds, R m M n , is used to describe in a simple way the main features of their basic electronic structure. Explicit calculations for LuFe 2 and RFe 2 (R=Gd-Yb) systems are presented, where a method to treat simultaneously the localized 4f and the conduction electron spin magnetism is introduced. Thereby it becomes possible to calculate the K RM exchange coupling constant. This method is also used to study theoretically the permanent magnet material Nd 2 Fe 14 B. The electronic structure of the anomalous ferromagnets CeFe 2 and CeCo 5 is discussed and an induced 4f itinerant magnetism is predicted. The γ-α transition in cerium metal is considered, and results from calculations including orbital polarization are presented, where a volume collapse of 10% is obtained. On one side of the transition the 4f electrons are calculated to be essentially non-bonding (localized) and on the other side they are found to contribute to the metallic bonding and this difference in behaviour gives rise to the volume collapse. Recent calculations by Wills, Eriksson and Boring for the crystal structure changes in cerium metal under high pressure are discussed. Their successful results imply an itinerant picture for the 4f electrons in α-cerium. Consequently this strongly supports the view that the γ-α phase transformation is caused by a Mott transition of the 4f electrons. (orig.)

Ternary alkali-metal and transition metal or metalloid acetylides as alkali-metal intercalation electrodes for batteries

Science.gov (United States)

Nemeth, Karoly; Srajer, George; Harkay, Katherine C; Terdik, Joseph Z

2015-02-10

Novel intercalation electrode materials including ternary acetylides of chemical formula: A.sub.nMC.sub.2 where A is alkali or alkaline-earth element; M is transition metal or metalloid element; C.sub.2 is reference to the acetylide ion; n is an integer that is 0, 1, 2, 3 or 4 when A is alkali element and 0, 1, or 2 when A is alkaline-earth element. The alkali elements are Lithium (Li), Sodium (Na), Potassium (K), Rubidium (Rb), Cesium (Cs) and Francium (Fr). The alkaline-earth elements are Berilium (Be), Magnesium (Mg), Calcium (Ca), Strontium (Sr), Barium (Ba), and Radium (Ra). M is a transition metal that is any element in groups 3 through 12 inclusive on the Periodic Table of Elements (elements 21 (Sc) to element 30 (Zn)). In another exemplary embodiment, M is a metalloid element.

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.

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. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

On monosubstituted cyanurate complexes of transition metals

International Nuclear Information System (INIS)

Sejfer, G.B.; Tarasova, Z.A.

1995-01-01

Complex monosubstituted cyanurates of transition metals K 2 [Eh(H 2 C 3 N 3 O 3 ) 4 ]x4H 2 ) where Eh = Mn, Co, Ni, Cu, Zn, Cd are synthesized and investigated by means of IR - spectroscopy and thermal analysis methods. It is shown that only thermal decomposition of a manganese complex leads to the production of this metal oxide. All other derivatives decompose with the production of a free metal, because decomposition of these substances in argon atmosphere occurs through an intermediate production of their nitrides. An assumption is made that nitroduction of yttrium or rare earth element salts (instead of transition or alkali metal derivatives) as accelerating additions will facilitate increase of polyisocyanurate resin thermal stability. 25 refs.; 2 figs.; 3 tabs

Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Li, X. D.; Fang, Y. M.; Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005 (China)

2015-05-15

Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} 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 MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

Kinetical analysis of the heat treatment procedure in SmCo5 and other rare-earth transition-metal sintered magnets

International Nuclear Information System (INIS)

Campos, Marcos Flavio de; Rangel Rios, Paulo

2004-01-01

In the processing of all types of commercial sintered rare-earth transition-metal magnets (SmCo 5 , Sm(CoCuFeZr) z , NdFeB) a post-sintering heat treatment is included, which is responsible for large increase of the coercive field. During this post-sintering heat treatment, there are phase transformations with diffusion of the alloying elements, moving the system towards the thermodynamic equilibrium. Due to the larger size of the rare-earth atoms, the diffusion of the rare-earth atoms in the lattice of rare-earth transition-metal phases like SmCo 5 , Sm 2 (Co, Fe) 17 or Nd 2 Fe 14 B should be very slow, implying that the diffusion of the rare-earth atoms should be controlling the overall kinetics of the process. From the previous assumption, a parameter named 'diffusion length of rare-earth atoms' is introduced as a tool to study the kinetics of the heat treatment in rare-earth magnets. Detailed microstructural characterization of SmCo 5 and NdFeB magnets did not indicate significant microstructural changes between sintering and heat treatment temperatures and it was suggested that the increase of coercivity can be related to decrease of the content of lattice defects. The sintering temperature is high, close to melting temperature, and in this condition there are large amount of defects in the lattice, possibly rare-earth solute atoms. Phase diagram analysis has suggested that a possible process for the coercivity increase can be the elimination of excess rare-earth atoms, i.e. solute atoms from a supersatured matrix. The 'diffusion length of rare-earth atoms' estimated from diffusion kinetics is compatible with the diffusion length determined from microstructure. For the case of SmCo 5 , it was found that the time of heat treatment necessary is around 20 times lower if an isothermal treatment at 850 deg. C is substituted by a slow cooling from sintering temperature 1150 to 850 deg. C. These results give support for the thesis that the coercivity increase is

Structure and electronic properties of ordered binay thin-film compounds of rare earths with transition metals

International Nuclear Information System (INIS)

Schneider, W.

2004-01-01

The present thesis deals with preparation of structurally ordered thin-film compounds of the rare-earths Ce and Dy with the transition metals Pd, Rh, and Ni as well as with investigations of their crystalline and electronic structures. Typically 10 nm-thick films were grown in-situ by deposition of the rare-earth metals onto single crystalline transitionmetal substrates or alternatively by codeposition of both constituents onto a W(110) single crystal. In both cases deposition was followed by short-term annealing at temperatures of 400-1000 C to achieve crystalline order. The latter was analyzed by means of low-energy electron-diffraction (LEED) and evaluated on the basis of a simple kinematic theory. The electronic structure was investigated by means of angle-resolved photoemission (ARPES), partially exploiting synchrotron radiation from BESSY. The studies concentrate mainly on the behavior of the valence bands as a function of structure and composition of the thin films, particularly under consideration of surface phenomena. Measured energy dispersions were compared with results of LDA-LCAO calculations performed in the framework of this thesis. Observed shifts of the energy bands by up to 1 eV are attributed in the light of a simple model to incomplete screening of the photoemission final states. (orig.)

Ground state oxygen holes and the metal-insulator transition in rare earth nickelates

Energy Technology Data Exchange (ETDEWEB)

Schmitt, Thorsten; Bisogni, Valentina; Huang, Yaobo; Strocov, Vladimir [Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Catalano, Sara; Gibert, Marta; Scherwitzl, Raoul; Zubko, Pavlo; Triscone, Jean-Marc [Departement de Physique de la Matiere Condensee, University of Geneva (Switzerland); Green, Robert J.; Balandeh, Shadi; Sawatzky, George [Department of Physics and Astronomy, University of British Columbia, Vancouver (Canada)

2015-07-01

Perovskite rare-earth (Re) nickelates ReNiO{sub 3} continue to attract a lot of interest owing to their intriguing properties like a sharp metal to insulator transition (MIT), unusual magnetic order and expected superconductivity in specifically tuned super-lattices. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). From X-ray absorption (XAS) at the Ni 2p{sub 3/2} edge of thin films of NdNiO{sub 3} and corresponding RIXS maps vs. incident and transferred photon energies we reveal that the electronic GS configuration of NdNiO{sub 3} is composed of delocalized and localized components. Our study conveys that a Ni 3d{sup 8}-like configuration with holes at oxygen takes on the leading role in the GS and the MIT of ReNiO{sub 3} as proposed by recent model theories.

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.

Rare-earth-metal nitridophosphates through high-pressure metathesis

International Nuclear Information System (INIS)

Kloss, Simon David; Schnick, Wolfgang

2015-01-01

Developing a synthetic method to target an broad spectrum of unknown phases can lead to fascinating discoveries. The preparation of the first rare-earth-metal nitridophosphate LiNdP_4N_8 is reported. High-pressure solid-state metathesis between LiPN_2 and NdF_3 was employed to yield a highly crystalline product. The in situ formed LiF is believed to act both as the thermodynamic driving force and as a flux to aiding single-crystal formation in dimensions suitable for crystal structure analysis. Magnetic properties stemming from Nd"3"+ ions were measured by SQUID magnetometry. LiNdP_4N_8 serves as a model system for the exploration of rare-earth-metal nitridophosphates that may even be expanded to transition metals. High-pressure metathesis enables the systematic study of these uncharted regions of nitride-based materials with unprecedented properties. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Theory of Temperature Dependence of the Magnetization in Rare-Earth-Transition-Metal Alloys

DEFF Research Database (Denmark)

Szpunar, B.; Lindgård, Per-Anker

1977-01-01

-spin. The interaction is mediated by an effective alloy medium calculated using the CPA theory and elliptic densities of states. Es wird gezeigt, daß die Temperaturabhängigkeit der magnetischen Momente und die Curie-Temperatur sowie die Temperatur der ferrimagnetischen Kompensation für Gd1-xTx (T = Co, Ni und Fe) und Y......1-xCox durch ein einfaches Model1 erklärt werden können, das eine RKKY-Wechsel-wirkung zwischen den Momenten der Seltenen Erden und des Pseudo-Spins des Übergangsmetalls annimmt. Die Wechselwirkung wird durch ein effektives Legierungsmedium übermittelt, das mit der CPA-Theorie und elliptischen......It is shown that the temperature dependence of the magnetic moments and Curie and ferrimagnetic compensation temperatures for Gdl-xTx (T = Co, Ni, and Fe) and Y1-xCox can be accounted for by a simple model assuming a RKKY interaction between the rare-earth moments and the transition-metal pseudo...

The status and immediate problems of the chemistry of transition metal hydrides

International Nuclear Information System (INIS)

Meikheeva, V.I.

1978-01-01

The state of the art and perspectives of the chemistry transition metal hydrides are reviewed, the hydrides being essentially compounds with interstitial hydrogen in the crystal lattice of the metals. The possibilities of hydrogenation of transition metals are considered along with that of compounds of rare earth elements with metals of the iron family. It is shown that the products of hydrogenation of many alloys are unstable and disintegrate forming simpler hydrides. The phase diagram of La-Ni-H system resembles the isotherm of a ternary metal system with the difference that no continuous series of solid solutions is formed. Most hydrogenation products across LaHsub(2-3)-NiH are X-ray amorphous. The nature of hydrogen in hydrides is discussed along with the possibilities of synthesis of new hydrides of transition metals

Magnetic coupling at rare earth ferromagnet/transition metal ferromagnet interfaces: A comprehensive study of Gd/Ni

Science.gov (United States)

Higgs, T. D. C.; Bonetti, S.; Ohldag, H.; Banerjee, N.; Wang, X. L.; Rosenberg, A. J.; Cai, Z.; Zhao, J. H.; Moler, K. A.; Robinson, J. W. A.

2016-07-01

Thin film magnetic heterostructures with competing interfacial coupling and Zeeman energy provide a fertile ground to study phase transition between different equilibrium states as a function of external magnetic field and temperature. A rare-earth (RE)/transition metal (TM) ferromagnetic multilayer is a classic example where the magnetic state is determined by a competition between the Zeeman energy and antiferromagnetic interfacial exchange coupling energy. Technologically, such structures offer the possibility to engineer the macroscopic magnetic response by tuning the microscopic interactions between the layers. We have performed an exhaustive study of nickel/gadolinium as a model system for understanding RE/TM multilayers using the element-specific measurement technique x-ray magnetic circular dichroism, and determined the full magnetic state diagrams as a function of temperature and magnetic layer thickness. We compare our results to a modified Stoner-Wohlfarth-based model and provide evidence of a thickness-dependent transition to a magnetic fan state which is critical in understanding magnetoresistance effects in RE/TM systems. The results provide important insight for spintronics and superconducting spintronics where engineering tunable magnetic inhomogeneity is key for certain applications.

Recovering heavy rare earth metals from magnet scrap

Science.gov (United States)

Ott, Ryan T.; McCallum, Ralph W.; Jones, Lawrence L.

2017-08-08

A method of treating rare earth metal-bearing permanent magnet scrap, waste or other material in a manner to recover the heavy rare earth metal content separately from the light rare earth metal content. The heavy rare earth metal content can be recovered either as a heavy rare earth metal-enriched iron based alloy or as a heavy rare earth metal based alloy.

On the effects of magnetic bonding in rare earth transition metal intermetallics

International Nuclear Information System (INIS)

Kumar, R.; Bentley, J.; Yelon, W.B.

1990-01-01

Neutron diffraction experiments on rare-earth transition metal magnetic alloys Er 2 Fe 14 B and Er 2 Fe 17 have been carried out at temperature above and below the ordering temperature (T c ). An anomalously large magnetic moment is observed at the crystallographic j 2 site in Er 2 Fe 14 B which is the intersection point of the major ligand lines in the crystal structure. The interatomic Fe-Fe distances are in the range of strong ferromagnetic bonds (≥ 2.66 angstrom). The analogous f site in Er 2 Fe 17 does not develop as large a magnetic moment. In addition, the same sites show strong preference for Fe atoms in the respective substituted compounds. Due to poor phase stability of Er 2 (Co x Fe 1 -x ) 14 B compounds, iron substitution has been studied in detail in Er 2 (Co x Fe 1 -x ) 17 alloys for site specific order an lattice distortion effects. However, a nonlinear change in the c lattice parameter observed in the neutron diffraction results cannot be explained on the basis of site preference alone. The neutron refinement results indicate iron rich compositions in Er 2 (Co x Fe 1 -x ) 17 materials, which is related to random substitution of Fe dumbbell pairs in the rare earth sites in the lattice. However, extensive electron microscopy (selected area electron diffraction and high resolution imaging) of Er 2 Fe 17 and Er 2 (Co .40 Fe .60 ) 17 failed to reveal any microscopic inhomogeneity. 12 refs., 5 figs., 2 tabs

Metal-insulator transitions

Science.gov (United States)

Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori

1998-10-01

Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of orders of magnitude, and are widely observed in condensed-matter systems. This article presents the observations and current understanding of the metal-insulator transition with a pedagogical introduction to the subject. Especially important are the transitions driven by correlation effects associated with the electron-electron interaction. The insulating phase caused by the correlation effects is categorized as the Mott Insulator. Near the transition point the metallic state shows fluctuations and orderings in the spin, charge, and orbital degrees of freedom. The properties of these metals are frequently quite different from those of ordinary metals, as measured by transport, optical, and magnetic probes. The review first describes theoretical approaches to the unusual metallic states and to the metal-insulator transition. The Fermi-liquid theory treats the correlations that can be adiabatically connected with the noninteracting picture. Strong-coupling models that do not require Fermi-liquid behavior have also been developed. Much work has also been done on the scaling theory of the transition. A central issue for this review is the evaluation of these approaches in simple theoretical systems such as the Hubbard model and t-J models. Another key issue is strong competition among various orderings as in the interplay of spin and orbital fluctuations. Experimentally, the unusual properties of the metallic state near the insulating transition have been most extensively studied in d-electron systems. In particular, there is revived interest in transition-metal oxides, motivated by the epoch-making findings of high-temperature superconductivity in cuprates and colossal magnetoresistance in manganites. The article reviews the rich phenomena of anomalous metallicity, taking as examples Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Ru compounds. The diverse phenomena include strong spin and

Localized versus collective behaviour of d-electrons in transition metal oxide systems of perovskite systems

Energy Technology Data Exchange (ETDEWEB)

Rao, C N.R. [Indian Inst. of Tech., Kanpur

1974-12-01

The behavior of d-electrons in perovskites of the type LnZO/sub 3/ (Z = trivalent transition metal ion and Ln = rare earth or yttrium) depends on the spin configuration of the transition metal ion. LaTiO/sub 3/ and LaNiO/sub 3/ with low-spin transition metal ions (S = 1/2) are metallic while LaCrO/sub 3/, LnMnO/sub 3/ and LnFeO/sub 3/ with high-spin ions are poor semiconductors exhibiting localized behavior of d-electrons. In rare earth cobaltites, the cobalt ions are present mainly in the diamagnetic low-spin Co /sup III/ state at low temperatures. The Co/sup III/ ions transform to high-spin Co/sup 3 +/ ions with increase in temperature. At higher temperatures, there is electron-transfer from Co/sup 3 +/ to Co/sup III/ions producing intermetallic states. Spin-state transitions are seen in these cobaltites in the range 150-870/sup 0/K. At high temperatures, the cobaltites show evidence for localized-itinerant electron transitions. In La/sub 1-x/ Sr/sub x/CoO/sub 3/ there is onset of ferromagnetism at x > 0.125, at which point there is a structural dicontinuity and electrons become itinerant. The composition with x = 0.5 is metallic and T/sub c/ = 230/sup 0/K. The ferromagnetic component in La/sub 1-x/Sr/sub x/ CoO/sub 3/ increases with x in the range 0.125-0.50. Catalytic properties of rare earth cobaltites appear to be related to the spin state equilibria. (auth)

Proceedings of the sixth international workshop on rare earth-cobalt permanent magnets and their applications, August 31 - September 2, 1982, and third international symposium on magnetic anisotropy and coercivity in rare earth-transition metal alloys, September 3, 1982

International Nuclear Information System (INIS)

Fidler, J.

1982-01-01

The first part (workshop) is concerned specifically with applications of rare earth-cobalt permanent magnets. The session headings are 1) electro-mechanical applications 2) electronic and miscellaneous applications 3) magneto-mechanical applications plus workshop on measurement methods 4) new materials and processes 5) industrial applications of REPM and future aspects. The second part (symposium) is concerned with physical properties of specific rare earth-transition metal alloys. (G.Q.)

Rare Earth Metals: Resourcefulness and Recovery

Science.gov (United States)

Wang, Shijie

2013-10-01

When we appreciate the digital revolution carried over from the twentieth century with mobile communication and the Internet, and when we enjoy our high-tech lifestyle filled with iDevices, hybrid cars, wind turbines, and solar cells in this new century, we should also appreciate that all of these advanced products depend on rare earth metals to function. Although there are only 136,000 tons of annual worldwide demand, (Cho, Rare Earth Metals, Will We Have Enough?)1 rare earth metals are becoming such hot commodities on international markets, due to not only to their increasing uses, including in most critical military hardware, but also to Chinese growth, which accounts for 95% of global rare earth metal production. Hence, the 2013 technical calendar topic, planned by the TMS/Hydrometallurgy and Electrometallurgy Committee, is particularly relevant, with four articles (including this commentary) contributed to the JOM October Issue discussing rare earth metals' resourcefulness and recovery.

Contribution to the theoretical study of metallic systems containing rare earths: hyperfine interactions and exchange coupling

International Nuclear Information System (INIS)

Troper, A.

1978-01-01

A theoretical study involving rare earth impurities, which were embedded in transition metals (s-p or noble), from the point of view of the hyperfine interactions is presented. A model was created to describe a d-resonance (Anderson-Moriya) acting on a s-p conduction band which was strongly perturbed by a slater-koster potential, used to describe the rare earths which were diluted in matrices of transition elements. (author)

Band gap tuning in transition metal oxides by site-specific substitution

Science.gov (United States)

Lee, Ho Nyung; Chisholm, Jr., Matthew F; Jellison, Jr., Gerald Earle; Singh, David J; Choi, Woo Seok

2013-12-24

A transition metal oxide insulator composition having a tuned band gap includes a transition metal oxide having a perovskite or a perovskite-like crystalline structure. The transition metal oxide includes at least one first element selected form the group of Bi, Ca, Ba, Sr, Li, Na, Mg, K, Pb, and Pr; and at least one second element selected from the group of Ti, Al, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Rh, Hf, Ta, W, Re, Os, Ir, and Pt. At least one correlated insulator is integrated into the crystalline structure, including REMO.sub.3, wherein RE is at least one Rare Earth element, and wherein M is at least one element selected from the group of Co, V, Cr, Ni, Mn, and Fe. The composition is characterized by a band gap of less of 4.5 eV.

Melting temperature and structural transformation of some rare-earth metals

International Nuclear Information System (INIS)

Vu Van Hung; Hoang Van Tich; Dang Thanh Hai

2009-01-01

the pressure dependence of the melting temperatures of rare-earth metals is studied using the equation of states derived from the statistical moment (SMM). SMM studies were carried out order to calculate the Helmholtz free energy of hcp, bcc Dy and fcc, bcc Ce metals at a wide range of temperatures. the stable phase of Dy and Ce metals can be determined by examining the Helmholtz free energy at a given temperature, i, e. the phase that gives the lowest free energy will be stable. For example, we found that at T lower than 1750 K the hcp Dy metal is stable. At T higher than 1750 K the bcc Dy metal is also stable. Thus 1750 K marks the phase transition temperature of Dy metal. These findings are in agreement with previous experiments. (author)

Two-photon Doppler cooling of alkaline-earth-metal and ytterbium atoms

International Nuclear Information System (INIS)

Magno, Wictor C.; Cavasso Filho, Reinaldo L.; Cruz, Flavio C.

2003-01-01

The possibility of laser cooling of alkaline-earth-metal atoms and ytterbium atoms using a two-photon transition is analyzed. We consider a 1 S 0 - 1 S 0 transition with excitation in near resonance with the 1 P 1 level. This greatly increases the two-photon transition rate, allowing an effective transfer of momentum. The experimental implementation of this technique is discussed and we show that for calcium, for example, two-photon cooling can be used to achieve a Doppler limit of 123 μK. The efficiency of this cooling scheme and the main loss mechanisms are analyzed

K2-155: A Bright Metal-poor M Dwarf with Three Transiting Super-Earths

Science.gov (United States)

Hirano, Teruyuki; Dai, Fei; Livingston, John H.; Fujii, Yuka; Cochran, William D.; Endl, Michael; Gandolfi, Davide; Redfield, Seth; Winn, Joshua N.; Guenther, Eike W.; Prieto-Arranz, Jorge; Albrecht, Simon; Barragan, Oscar; Cabrera, Juan; Cauley, P. Wilson; Csizmadia, Szilard; Deeg, Hans; Eigmüller, Philipp; Erikson, Anders; Fridlund, Malcolm; Fukui, Akihiko; Grziwa, Sascha; Hatzes, Artie P.; Korth, Judith; Narita, Norio; Nespral, David; Niraula, Prajwal; Nowak, Grzegorz; Pätzold, Martin; Palle, Enric; Persson, Carina M.; Rauer, Heike; Ribas, Ignasi; Smith, Alexis M. S.; Van Eylen, Vincent

2018-03-01

We report on the discovery of three transiting super-Earths around K2-155 (EPIC 210897587), a relatively bright early M dwarf (V = 12.81 mag) observed during Campaign 13 of the NASA K2 mission. To characterize the system and validate the planet candidates, we conducted speckle imaging and high-dispersion optical spectroscopy, including radial velocity measurements. Based on the K2 light curve and the spectroscopic characterization of the host star, the planet sizes and orbital periods are {1.55}-0.17+0.20 {R}\\oplus and 6.34365 ± 0.00028 days for the inner planet; {1.95}-0.22+0.27 {R}\\oplus and 13.85402 ± 0.00088 days for the middle planet; and {1.64}-0.17+0.18 {R}\\oplus and 40.6835 ± 0.0031 days for the outer planet. The outer planet (K2-155d) is near the habitable zone, with an insolation 1.67 ± 0.38 times that of the Earth. The planet’s radius falls within the range between that of smaller rocky planets and larger gas-rich planets. To assess the habitability of this planet, we present a series of three-dimensional global climate simulations, assuming that K2-155d is tidally locked and has an Earth-like composition and atmosphere. We find that the planet can maintain a moderate surface temperature if the insolation proves to be smaller than ∼1.5 times that of the Earth. Doppler mass measurements, transit spectroscopy, and other follow-up observations should be rewarding, as K2-155 is one of the optically brightest M dwarfs known to harbor transiting planets.

Rare earth metal alloy magnets

International Nuclear Information System (INIS)

Harris, I.R.; Evans, J.M.; Nyholm, P.S.

1979-01-01

This invention relates to rare earth metal alloy magnets and to methods for their production. The technique is based on the fact that rare earth metal alloys (for e.g. cerium or yttrium) which have been crumbled to form a powder by hydride formation and decomposition can be used for the fabrication of magnets without the disadvantages inherent in alloy particle size reduction by mechanical milling. (UK)

Heterobimetallic transition metal/rare earth metal bifunctional catalysis: a Cu/Sm/Schiff base complex for syn-selective catalytic asymmetric nitro-Mannich reaction.

Science.gov (United States)

Handa, Shinya; Gnanadesikan, Vijay; Matsunaga, Shigeki; Shibasaki, Masakatsu

2010-04-07

The full details of a catalytic asymmetric syn-selective nitro-Mannich reaction promoted by heterobimetallic Cu/Sm/dinucleating Schiff base complexes are described, demonstrating the effectiveness of the heterobimetallic transition metal/rare earth metal bifunctional catalysis. The first-generation system prepared from Cu(OAc)(2)/Sm(O-iPr)(3)/Schiff base 1a = 1:1:1 with an achiral phenol additive was partially successful for achieving the syn-selective catalytic asymmetric nitro-Mannich reaction. The substrate scope and limitations of the first-generation system remained problematic. After mechanistic studies on the catalyst prepared from Sm(O-iPr)(3), we reoptimized the catalyst preparation method, and a catalyst derived from Sm(5)O(O-iPr)(13) showed broader substrate generality as well as higher reactivity and stereoselectivity compared to Sm(O-iPr)(3). The optimal system with Sm(5)O(O-iPr)(13) was applicable to various aromatic, heteroaromatic, and isomerizable aliphatic N-Boc imines, giving products in 66-99% ee and syn/anti = >20:1-13:1. Catalytic asymmetric synthesis of nemonapride is also demonstrated using the catalyst derived from Sm(5)O(O-iPr)(13).

Rare earth metals for automotive exhaust catalysts

International Nuclear Information System (INIS)

Shinjoh, Hirohumi

2006-01-01

The usage of rare earth metals for automotive exhaust catalysts is demonstrated in this paper. Rare earth metals have been widely used in automotive catalysts. In particular, three-way catalysts require the use of ceria compounds as oxygen storage materials, and lanthana as both a stabilizer of alumina and a promoter. The application for diesel catalysts is also illustrated. Effects of inclusion of rare earth metals in automotive catalysts are discussed

On the valence state of Yb and Ce in transition metal intermetallic compounds

International Nuclear Information System (INIS)

Boer, F.R. de; Dijkman, W.H.; Mattens, W.C.M.

1979-01-01

In the pure state Yb is a divalent metal, similar to Ca; in alloys it can become trivalent like the majority of the rare earth metals. Using a value of 38 kJ (mol Yb) -1 for the energy difference between divalent and trivalent Yb metal and using model calculations for the heat of formation of intermetallic compounds, the authors are able to account for the existing information on the valence state of Yb in transition metal compounds. A similar analysis of compounds of Ce with transition metals shows that a model in which the 4f electron is treated as a core electron, i.e. being absent in the tetravalent modification of Ce and present as a fully localized electron in trivalent Ce, does not apply. (Auth.)

The industry of metallic rare earths (R.E.)

International Nuclear Information System (INIS)

Poirier, P.

1979-01-01

The following subjects are discussed: rare earths resources (rare earths abondance and world reserves, main ores). Rare earths separation and purification (ionic exchange, solvent extraction). Metallic rare earths and their mixtures, metallothermic reduction of oxides or fluorides (Ca, Mg, Al, Si or rare earth metals), Co-reduction process for intermetallic compounds (SmCo 5 ). Industrial applications of metallic rare earths (traditional applications such as flints, nodular cast iron, steel refining, magnesium industrie, applications under development such as rare earths/cobalt magnets, LaNi 5 for hydrogen storage, special alloys (automotive post combustion), magnetostrictive alloys). Economical problems: rare earth are elements relatively abundant and often at easily accessible prices. However, this group of 15 elements are liable to certain economical restraints. It is difficult to crack ore for only one rare earth. Availability of one given rare earth must be associated with the other corresponding rare earths to absorb all the other rare earths in other applications. Rare-earth industry has a strong expanding rate. 20% per year average for 6 years with Rhone-Poulenc. Thanks to their exceptional, specific characteristics rare earths have a bright future particularly for their metals

Ultrafast Transient Absorption Spectroscopy of Polymer-Based Organophotoredox Catalysts Mimicking Transition-Metal Complexes

Science.gov (United States)

Jamhawi, Abdelqader; Paul, Anam C.; Smith, Justin D.; Handa, Sachin; Liu, Jinjun

2017-06-01

Transition-metal complexes of rare earth metals including ruthenium and iridium are most commonly employed as visible-light photocatalysts. Despite their highly important and broad applications, they have many disadvantages including high cost associated with low abundance in earth crust, potential toxicity, requirement of specialized ligands for desired activity, and difficulty in recycling of metal contents as well as associated ligands. Polymer-based organophotoredox catalysts are promising alternatives and possess unique advantages such as easier synthesis from inexpensive starting material, longer excited state life time, broad range of activity, sustainability, and recyclability. In this research talk, time-resolved photoluminescence and femtosecond transient absorption (TA) spectroscopy measurements of three novel polymer-based organophotoredox catalysts will be presented. By our synthetic team, their catalytic activity has been proven in some highly valuable chemical transformations, that otherwise require transition metal complexes. Time-resolved spectroscopic investigations have demonstrated that photoinduced processes in these catalysts are similar to the transition metal complexes. Especially, intramolecular vibrational relaxation, internal conversion, and intersystem crossing from the S1 state to the T1 state all occur on a sub-picosecond timescale. The long lifetime of the T1 state ( 2-3 microsecond) renders these polymers potent oxidizing and reducing agents. A spectroscopic and kinetic model has been developed for global fitting of TA spectra in both the frequency and time domains. Implication of the current ultrafast spectroscopy studies of these novel molecules to their roles in photocatalysis will be discussed.

The effect of sputter-deposition conditions on the coercive force in amorphous rare-earth - transition-metal thin films

International Nuclear Information System (INIS)

Davies, C.F.; Somekh, R.E.; Evetts, J.E.; Storey, P.A.

1988-01-01

The origins of the coercive force in amorphous rare earth - transition metal films have been investigated, the results being discussed in terms of how the growth conditions of the sputter-deposited films determine the pinning features which cause the coercive force. The authors have studied the variation of coercive force with film thickness and developed a model which enables a local pinning force per unit area to be deduced. This suggests that it should be possible to increase the coercive force by breaking up the microstructure with a multi-layered structure. An increase in coercive force obtained by making such structures with tungsten is described. They also report on the reduction in coercive force obtained when the films are deposited in the presence of a perpendicular magnetic field

K2-111 b - a short period super-Earth transiting a metal poor, evolved old star

Science.gov (United States)

Fridlund, Malcolm; Gaidos, Eric; Barragán, Oscar; Persson, Carina M.; Gandolfi, Davide; Cabrera, Juan; Hirano, Teruyuki; Kuzuhara, Masayuki; Csizmadia, Sz.; Nowak, Grzegorz; Endl, Michael; Grziwa, Sascha; Korth, Judith; Pfaff, Jeremias; Bitsch, Bertram; Johansen, Anders; Mustill, Alexander J.; Davies, Melvyn B.; Deeg, Hans J.; Palle, Enric; Cochran, William D.; Eigmüller, Philipp; Erikson, Anders; Guenther, Eike; Hatzes, Artie P.; Kiilerich, Amanda; Kudo, Tomoyuki; MacQueen, Phillip; Narita, Norio; Nespral, David; Pätzold, Martin; Prieto-Arranz, Jorge; Rauer, Heike; Van Eylen, Vincent

2017-07-01

Context. From a light curve acquired through the K2 space mission, the star K2-111(EPIC 210894022) has been identified as possibly orbited by a transiting planet. Aims: Our aim is to confirm the planetary nature of the object and derive its fundamental parameters. Methods: We analyse the light curve variations during the planetary transit using packages developed specifically for exoplanetary transits. Reconnaissance spectroscopy and radial velocity observations have been obtained using three separate telescope and spectrograph combinations. The spectroscopic synthesis package SME has been used to derive the stellar photospheric parameters that were used as input to various stellar evolutionary tracks in order to derive the parameters of the system. The planetary transit was also validated to occur on the assumed host star through adaptive imaging and statistical analysis. Results: The star is found to be located in the background of the Hyades cluster at a distance at least 4 times further away from Earth than the cluster itself. The spectrum and the space velocities of K2-111 strongly suggest it to be a member of the thick disk population. The co-added high-resolution spectra show that that it is a metal poor ([Fe/H] = - 0.53 ± 0.05 dex) and α-rich somewhat evolved solar-like star of spectral type G3. We find Teff = 5730 ± 50 K, log g⋆ = 4.15 ± 0.1 cgs, and derive a radius of R⋆ = 1.3 ± 0.1 R⊙ and a mass of M⋆ = 0.88 ± 0.02 M⊙. The currently available radial velocity data confirms a super-Earth class planet with a mass of 8.6 ± 3.9 M⊕ and a radius of 1.9 ± 0.2 R⊕. A second more massive object with a period longer than about 120 days is indicated by a long-term radial velocity drift. Conclusions: The radial velocity detection together with the imaging confirms with a high level of significance that the transit signature is caused by a planet orbiting the star K2-111. This planet is also confirmed in the radial velocity data. A second more

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...

Near-Earth asteroids: Metals occurrence, extraction, and fabrication

Science.gov (United States)

Westfall, Richard

Near-earth asteroids occur in three principle types of orbits: Amor, Apollo, and Aten. Amor asteroids make relatively close (within 0.3 AU) approaches to the earth's orbit, but do not actually overlap it. Apollo asteroids spend most of their time outside the earth's orbital path, but at some point of close approach to the sun, they cross the orbit of the earth. Aten asteroids are those whose orbits remain inside the earth's path for the majority of their time, with semi-major axes less than 0.1 AU. Near-earth orbit asteroids include: stones, stony-irons, irons, carbonaceous, and super-carbonaceous. Metals within these asteroids include: iron, nickel, cobalt, the platinum group, aluminum, titanium, and others. Focus is on the extraction of ferrous and platinum group metals from the stony-iron asteroids, and the iron asteroids. Extraction of the metal fraction can be accomplished through the use of tunnel-boring-machines (TBM) in the case of the stony-irons. The metals within the story-iron asteroids occur as dispersed granules, which can be separated from the stony fraction through magnetic and gaseous digestion separation techniques. The metal asteroids are processes by drilling and gaseous digestion or by gaseous digestion alone. Manufacturing of structures, housings, framing networks, pressure vessels, mirrors, and other products is accomplished through the chemical vapor deposition (CVD) of metal coating on advanced composites and on the inside of contour-defining inflatables (CDI). Metal coatings on advanced composites provide: resistance to degradation in the hostile environments of space; superior optical properties; superior heat dissipation; service as wear coatings; and service as evidential coatings. Metal coatings on the inside of CDI produce metal load-bearing products. Fibers such as graphite, kevlar, glass, ceramic, metal, etc., can be incorporated in the metal coatings on the inside of CDI producing metal matrix products which exhibit high strength

Nitridomanganates of alkaline-earth metals. Synthesis, structure, and physical properties

Energy Technology Data Exchange (ETDEWEB)

Ovchinnikov, Alexander

2016-12-02

The main goal of the present work was the synthesis of alkaline-earth nitridomanganates (AE{sub x}Mn{sub y}N{sub z}) with extended anionic structures and the characterization of their electronic and magnetic properties. Up to now, only compounds with isolated nitridomanganate anions have been reported in the discussed ternary systems. A systematic exploratory synthesis, employing high-temperature treatment of AE nitrides and Mn under controlled N2 pressure, yielded more than ten new nitridomanganates. Their crystal structures contain anionic building blocks of different dimensionalities, ranging from isolated species to three-dimensional frameworks. In general, the formation of Mn-rich compositions was found to be driven by the emergence of Mn-Mn interactions, which creates a link between nitridometalates and transition-metal-rich binary nitrides. The obtained nitridomanganates display a plethora of interesting phenomena, such as large spin-orbit coupling, magnetic frustration, quenching of magnetism due to Mn-Mn interactions, and metal-insulator transition.

Ion chromatography of transition metals: specific alteration of retention by complexation reactions in the mobile and on the stationary phase

International Nuclear Information System (INIS)

Baumgartner, S.

1992-05-01

Ion chromatography of mono- and bivalent cations was performed on a conventional cation exchanger. The pH influence of an ethylene-diamine/citrate eluent was significant for the retention of alkaline earth and transition metals, but negligible for alkali ions. This was dealt with from a mechanistic point of view. Mobile phase optimization allowed fast isocratic analysis of mono- and bivalent cations and the separation of the radionuclides Cs-137 and Sr-90. A newly synthesized stationary phase containing iminodiacetate (IDA) function was investigated for cation chromatography using ethylenediamine/citrate eluents, polyhydroxy acid and dipicolinic acid. The column's high selectivity for transition metal ions in comparison to alkali and alkaline earth metals may be governed by the choice of complexing ability and pH of the eluent. Applications verified by atomic absorption spectroscopy include alkaline earth metals in beverages and the determination of Co, Cd and Zn in solutions containing more than 10 14 -fold excess of Na and Mg, such as sea water

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.

Alkali metal and alkali earth metal gadolinium halide scintillators

Science.gov (United States)

Bourret-Courchesne, Edith; Derenzo, Stephen E.; Parms, Shameka; Porter-Chapman, Yetta D.; Wiggins, Latoria K.

2016-08-02

The present invention provides for a composition comprising an inorganic scintillator comprising a gadolinium halide, optionally cerium-doped, having the formula A.sub.nGdX.sub.m:Ce; wherein A is nothing, an alkali metal, such as Li or Na, or an alkali earth metal, such as Ba; X is F, Br, Cl, or I; n is an integer from 1 to 2; m is an integer from 4 to 7; and the molar percent of cerium is 0% to 100%. The gadolinium halides or alkali earth metal gadolinium halides are scintillators and produce a bright luminescence upon irradiation by a suitable radiation.

Structural and magentic characterization of rare earth and transition metal films grown on epitaxial buffer films on semiconductor substrates

International Nuclear Information System (INIS)

Farrow, R.F.C.; Parkin, S.S.P.; Speriosu, V.S.; Bezinge, A.; Segmuller, A.P.

1989-01-01

Structural and magnetic data are presented and discussed for epitaxial films of rare earth metals (Dy, Ho, Er) on LaF 3 films on the GaAs(TTT) surface and Fe on Ag films on the GaAs(001) surface. Both systems exhibit unusual structural characteristics which influence the magnetic properties of the metal films. In the case of rare earth epitaxy on LaF 3 the authors present evidence for epitaxy across an incommensurate or discommensurate interface. Coherency strain is not transmitted into the metal which behaves much like bulk crystals of the rare earths. In the case of Fe films, tilted epitaxy and long-range coherency strain are confirmed by X- ray diffractometry. Methods of controlling some of these structural effects by modifying the epitaxial structures are presented

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

International Nuclear Information System (INIS)

Richard T. Scalettar; Warren E. Pickett

2005-01-01

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: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

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

Energy Technology Data Exchange (ETDEWEB)

Scalettar, Richard T.; Pickett, Warren E.

2004-07-01

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: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

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.

Process for making rare earth metal chlorides

International Nuclear Information System (INIS)

Kruesi, P.R.

1981-01-01

An uncombined metal or a metal compound such as a sulfide, oxide, carbonate or sulfate is converted in a liquid salt bath to the corresponding metal chloride by reacting it with chlorine gas or a chlorine donor. The process applies to metals of groups 1b, 2a, 2b, 3a, 3b, 4a, 5a and 8 of the periodic table and to the rare earth metals. The chlorine donor may be ferric or sulfur chloride. The liquid fused salt bath is made up of chlorides of alkali metals, alkaline earth metals, ammonia, zinc and ferric iron. Because the formed metal chlorides are soluble in the liquid fused salt bath, they can be recovered by various conventional means

Rare earth metals, rare earth hydrides, and rare earth oxides as thin films

International Nuclear Information System (INIS)

Gasgnier, M.

1980-01-01

The review deals with pure rare earth materials such as rare earth metals, rare earth hydrides, and rare earth oxides as thin films. Several preparation techniques, control methods, and nature of possible contaminations of thin films are described. These films can now be produced in an extremely well-known state concerning chemical composition, structure and texture. Structural, electric, magnetic, and optical properties of thin films are studied and discussed in comparison with the bulk state. The greatest contamination of metallic rare earth thin films is caused by reaction with hydrogen or with water vapour. The compound with an f.c.c. structure is the dihydride LnH 2 (Ln = lanthanides). The oxygen contamination takes place after annealing at higher temperatures. Then there appears a compound with a b.c.c. structure which is the C-type sesquioxide C-Ln 2 O 3 . At room atmosphere dihydride light rare earth thin films are converted to hydroxide Ln(OH) 3 . For heavy rare earth thin films the oxinitride LnNsub(x)Osub(y) is observed. The LnO-type compound was never seen. The present review tries to set the stage anew for the investigations to be undertaken in the future especially through the new generations of electron microscopes

New ternary transition metal borides containing uranium and rare earth elements

International Nuclear Information System (INIS)

Rogl, P.; Delong, L.

1983-01-01

The new ternary actinide metal diborides U 2 MoB 6 , U 2 ReB 6 , U 2 OsB 6 , URuB 4 and UOsB 4 were prepared and found to crystallize with either the Y 2 ReB 6 or the ThMoB 4 type of structure. LuRuB 4 and LuOsB 4 crystallize with the YCrB 4 type of structure. In a ternary series of solid solutions YRh 3 Bsub(1-x) (0 0 C), boron was found to stabilize a Cu 3 Au type of structure. The superconductivity of the new uranium compounds and of a series of ternary transition metal borides was investigated; no superconductivity was observed for temperatures as low at 1.3-1.5 K. The cubic perovskite or filled Cu 3 Au structure is discussed as a type which is very unfavorable for the occurrence of superconductivity. (Auth.)

Coated air-stable cobalt--rare earth alloy particles and method

International Nuclear Information System (INIS)

Smeggil, J.C.; Charles, R.J.

1975-01-01

A process is described for producing novel air-stable coated particles of a magnetic transition metal-rare earth alloys. An organometallic compound which decomposes at a temperature below 500 0 C is heated to produce a metal vapor which is contacted with particles of a transition metal-rare earth alloy to deposit a metal coating on the particles. (U.S.)

High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

Science.gov (United States)

Yao, Yansun; Stavrou, Elissaios; Goncharov, Alexander F.; Majumdar, Arnab; Wang, Hui; Prakapenka, Vitali B.; Epshteyn, Albert; Purdy, Andrew P.

2017-06-01

A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

Detection of nanocrystallinity by X-ray absorption spectroscopy in thin film transition metal/rare-earth atom, elemental and complex oxides

International Nuclear Information System (INIS)

Edge, L.F.; Schlom, D.G.; Stemmer, S.; Lucovsky, G.; Luning, J.

2006-01-01

Nanocrystallinity has been detected in the X-ray absorption spectra of transition metal and rare-earth oxides by (i) removal of d-state degeneracies in the (a) Ti and Sc L 3 spectra of TiO 2 and LaScO 3 , respectively, and (b) O K 1 spectra of Zr(Hf)O 2 , Y 2 O 3 , LaScO 3 and LaAlO 3 , and by the (ii) detection of the O-atom vacancy in the O K 1 edge ZrO 2 -Y 2 O 3 alloys. Spectroscopic detection is more sensitive than X-ray diffraction with a limit of ∼2 nm as compared to >5 mm. Other example includes detection of ZrO 2 nanocrystallinity in phase-separated Zr(Hf) silicate alloys

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

Science.gov (United States)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Spin crossover and Mott—Hubbard transition under high pressure and high temperature in the low mantle of the Earth

Science.gov (United States)

Ovchinnikov, S. G.; Ovchinnikova, T. M.; Plotkin, V. V.; Dyad'kov, P. G.

2015-11-01

Effect of high pressure induced spin crossover on the magnetic, electronic and structural properties of the minerals forming the Earth's low mantle is discussed. The low temperature P, T phase diagram of ferropericlase has the quantum phase transition point Pc = 56 GPa at T = 0 confirmed recently by the synchrotron Mössbauer spectroscopy. The LDA+GTB calculated phase diagram describes the experimental data. Its extension to the high temperature resulted earlier in prediction of the metallic properties of the Earth's mantle at the depth 1400 km insulator transition and compare them with the experimental seismic and geomagnetic field data.

Transition metal nuclear magnetic resonance

International Nuclear Information System (INIS)

Pregosin, P.S.

1991-01-01

Transition metal NMR spectroscopy has progressed enormously in recent years. New methods, and specifically solid-state methods and new pulse sequences, have allowed access to data from nuclei with relatively low receptivities with the result that chemists have begun to consider old and new problems, previously unapproachable. Moreover, theory, computational science in particular, now permits the calculation of not just 13 C, 15 N and other light nuclei chemical shifts, but heavy main-group element and transition metals as well. These two points, combined with increasing access to high field pulsed spectrometer has produced a wealth of new data on the NMR transition metals. A new series of articles concerned with measuring, understanding and using the nuclear magnetic resonance spectra of the metals of Group 3-12 is presented. (author)

Subthermal linewidths in photoassociation spectra of cold alkaline-earth-metal atoms

International Nuclear Information System (INIS)

Machholm, Mette; Julienne, Paul S.; Suominen, Kalle-Antti

2002-01-01

Narrow s-wave features with subthermal widths are predicted for the 1 Π g photoassociation spectra of cold alkaline-earth-metal atoms. The phenomenon is explained by numerical and analytical calculations. These show that only a small subthermal range of collision energies near threshold contributes to the s-wave features that are excited when the atoms are very far apart. The resonances survive thermal averaging, and may be detectable for Ca cooled near the Doppler cooling temperature of the 4 1 P 1 S laser-cooling transition

Temperate Earth-sized planets transiting a nearby ultracool dwarf star.

Science.gov (United States)

Gillon, Michaël; Jehin, Emmanuël; Lederer, Susan M; Delrez, Laetitia; de Wit, Julien; Burdanov, Artem; Van Grootel, Valérie; Burgasser, Adam J; Triaud, Amaury H M J; Opitom, Cyrielle; Demory, Brice-Olivier; Sahu, Devendra K; Bardalez Gagliuffi, Daniella; Magain, Pierre; Queloz, Didier

2016-05-12

Star-like objects with effective temperatures of less than 2,700 kelvin are referred to as 'ultracool dwarfs'. This heterogeneous group includes stars of extremely low mass as well as brown dwarfs (substellar objects not massive enough to sustain hydrogen fusion), and represents about 15 per cent of the population of astronomical objects near the Sun. Core-accretion theory predicts that, given the small masses of these ultracool dwarfs, and the small sizes of their protoplanetary disks, there should be a large but hitherto undetected population of terrestrial planets orbiting them--ranging from metal-rich Mercury-sized planets to more hospitable volatile-rich Earth-sized planets. Here we report observations of three short-period Earth-sized planets transiting an ultracool dwarf star only 12 parsecs away. The inner two planets receive four times and two times the irradiation of Earth, respectively, placing them close to the inner edge of the habitable zone of the star. Our data suggest that 11 orbits remain possible for the third planet, the most likely resulting in irradiation significantly less than that received by Earth. The infrared brightness of the host star, combined with its Jupiter-like size, offers the possibility of thoroughly characterizing the components of this nearby planetary system.

Rare-earth metal prices in the USA ca. 1960 to 1994

Science.gov (United States)

Hedrick, James B.

1997-01-01

Rare-earth metal prices were compiled from the late 1950s and early 1960s through 1994. Although commercial demand for rare-earth metals began in 1908, as the alloy mischmetal, commercial quantities of a wide range of individual rare-earth metals were not available until the late 1950s. The discovery of a large, high-grade rare-earth deposit at Mountain Pass. CA, USA, in 1949, was significant because it led to the production of commercial quantities or rare-earth elements that reduced prices and encouraged wider application of the materials. The availability of ore from Mountain Pass, and other large rare-earth deposits, especially those in Australia and China, has provided the world with abundant resources for rare-earth metal production. This availability, coupled with improved technology from Government and private-sector metallurgical research, has resulted in substantial decreases in rare-earth metal prices since the late 1950s and early 1960s. Price series for the individual rare-earth metals (except promethium) are quoted on a kilogram basis from the late 1950s and early 1960s through 1994. Prices are given in US dollars on an actual and constant dollar basis. Industrial and economic factors affecting prices during this time period are examined.

(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.

Field-induced valence transition in rare-earth system

International Nuclear Information System (INIS)

Chattopadhaya, A.; Ghatak, S.K.

2000-01-01

The magnetic field-induced valence transition in rare-earth compound has been examined based on a pseudospin S=1 Ising model proposed earlier for valence transition. The model includes finite mixing between two pertinent ionic configurations (magnetic and non-magnetic) separated by an energy gap and with intersite interaction between rare-earth ions. Using the mean field approximation the magnetic behaviour and the critical field (H c ) for transition are obtained as a function of energy gap and temperature. The phase boundary defined in terms of reduced field H c /H co and reduced temperature T/T v (T v being valence transition temperature in absence of field) is nearly independent of energy gap. These results are in qualitative agreement with experimental observation in Yb- and Eu-compounds

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...

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. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Annealed coated air-stable cobalt--rare earth alloy particles

International Nuclear Information System (INIS)

Smeggil, J.C.; Charles, R.J.

1975-01-01

A process is described for producing novel air-stable coated particles of a magnetic transition metal-rare earth alloy. An organometallic compound which decomposes at a temperature below 500 0 C is heated to produce a metal vapor which is contacted with particles of a transition metal-rare earth alloy to deposit a metal coating thereon. The coated particles are heated at a temperature ranging from 50 to 200 0 C for a period of time sufficient to increase their intrinsic coercive force by at least 10 percent. (U.S.)

Transit and radial velocity survey efficiency comparison for a habitable zone Earth

International Nuclear Information System (INIS)

Burke, Christopher J.; McCullough, P. R.

2014-01-01

Transit and radial velocity searches are two techniques for identifying nearby extrasolar planets to Earth that transit bright stars. Identifying a robust sample of these exoplanets around bright stars for detailed atmospheric characterization is a major observational undertaking. In this study we describe a framework that answers the question of whether a transit or radial velocity survey is more efficient at finding transiting exoplanets given the same amount of observing time. Within the framework we show that a transit survey's window function can be approximated using the hypergeometric probability distribution. We estimate the observing time required for a transit survey to find a transiting Earth-sized exoplanet in the habitable zone (HZ) with an emphasis on late-type stars. We also estimate the radial velocity precision necessary to detect the equivalent HZ Earth-mass exoplanet that also transits when using an equal amount of observing time as the transit survey. We find that a radial velocity survey with σ rv ∼ 0.6 m s –1 precision has comparable efficiency in terms of observing time to a transit survey with the requisite photometric precision σ phot ∼ 300 ppm to find a transiting Earth-sized exoplanet in the HZ of late M dwarfs. For super-Earths, a σ rv ∼ 2.0 m s –1 precision radial velocity survey has comparable efficiency to a transit survey with σ phot ∼ 2300 ppm.

Synthesis and characterization of rare-earth oxide transition-metal arsenides and selenides

Energy Technology Data Exchange (ETDEWEB)

Peschke, Simon Friedrich

2017-04-06

oxyselenides were identifi ed and revealed unique structural building blocks that have not been observed in these systems before. The results of this thesis demonstrate not only the power of alternative preparation methods, but also the still increasing structural variety in the discussed quaternary systems. Strategic research in the field of transition-metal oxypnictides and oxychalcogenides, which still include a multiplicity of unknown materials, revealed numerous compounds with interesting physical properties and further investigations will probably uncover also new superconducting materials.

Synthesis and characterization of rare-earth oxide transition-metal arsenides and selenides

International Nuclear Information System (INIS)

Peschke, Simon Friedrich

2017-01-01

observed in these systems before. The results of this thesis demonstrate not only the power of alternative preparation methods, but also the still increasing structural variety in the discussed quaternary systems. Strategic research in the field of transition-metal oxypnictides and oxychalcogenides, which still include a multiplicity of unknown materials, revealed numerous compounds with interesting physical properties and further investigations will probably uncover also new superconducting materials.

Mesoporous Transition Metal Oxides for Supercapacitors.

Science.gov (United States)

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

2015-10-14

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.

Thermodynamic properties of titanates, zirconates and hafnates of alkaline earth metals

Energy Technology Data Exchange (ETDEWEB)

1978-02-01

The problems are considered arising in critical analysis and choosing recommended values of thermodynamic constants of the series of the most important perovskites-ferroelectrics-titanates, zirconates, and hafnates of alkaline-earth metals finding application in modern radioelectronics. Recommended values of standard thermodynamic values are given: heat capacity Csub(p,298) , enthalpy change H/sub 298/-H/sub 0/, entropy S/sub 298/, heat formation ..delta..Hsub(f,298 ), free energy formation ..delta..Gsub(f,298) , temperatures and heats of phase transitions with indication of errors for the adopted values. The effect of impurities on thermal constants of phase transitions is discussed. The relationships between thermodynamic characteristics of perovskites and crystal structure as well as the effect of orthorhombic distortions of ideal perovskite lattice on entropy of the compounds have been considered. Along with thermodynamic methods of investigation, a great attention is given to other physical methods which have been used for finding temperature regions of phase transitions, Curie points, and temperatures of transition from ferroelectric to paraelectric state. The importance of physical methods is emphasized in those cases when phase transitions are accompanied by small energy changes and are not fixed in measuring heat capacity.

Mass fractionation processes of transition metal isotopes

Science.gov (United States)

Zhu, X. K.; Guo, Y.; Williams, R. J. P.; O'Nions, R. K.; Matthews, A.; Belshaw, N. S.; Canters, G. W.; de Waal, E. C.; Weser, U.; Burgess, B. K.; Salvato, B.

2002-06-01

Recent advances in mass spectrometry make it possible to utilise isotope variations of transition metals to address some important issues in solar system and biological sciences. Realisation of the potential offered by these new isotope systems however requires an adequate understanding of the factors controlling their isotope fractionation. Here we show the results of a broadly based study on copper and iron isotope fractionation during various inorganic and biological processes. These results demonstrate that: (1) naturally occurring inorganic processes can fractionate Fe isotope to a detectable level even at temperature ˜1000°C, which challenges the previous view that Fe isotope variations in natural system are unique biosignatures; (2) multiple-step equilibrium processes at low temperatures may cause large mass fractionation of transition metal isotopes even when the fractionation per single step is small; (3) oxidation-reduction is an importation controlling factor of isotope fractionation of transition metal elements with multiple valences, which opens a wide range of applications of these new isotope systems, ranging from metal-silicate fractionation in the solar system to uptake pathways of these elements in biological systems; (4) organisms incorporate lighter isotopes of transition metals preferentially, and transition metal isotope fractionation occurs stepwise along their pathways within biological systems during their uptake.

Nucleic acid-functionalized transition metal nanosheets for biosensing applications.

Science.gov (United States)

Mo, Liuting; Li, Juan; Liu, Qiaoling; Qiu, Liping; Tan, Weihong

2017-03-15

In clinical diagnostics, as well as food and environmental safety practices, biosensors are powerful tools for monitoring biological or biochemical processes. Two-dimensional (2D) transition metal nanomaterials, including transition metal chalcogenides (TMCs) and transition metal oxides (TMOs), are receiving growing interest for their use in biosensing applications based on such unique properties as high surface area and fluorescence quenching abilities. Meanwhile, nucleic acid probes based on Watson-Crick base-pairing rules are also being widely applied in biosensing based on their excellent recognition capability. In particular, the emergence of functional nucleic acids in the 1980s, especially aptamers, has substantially extended the recognition capability of nucleic acids to various targets, ranging from small organic molecules and metal ions to proteins and cells. Based on π-π stacking interaction between transition metal nanosheets and nucleic acids, biosensing systems can be easily assembled. Therefore, the combination of 2D transition metal nanomaterials and nucleic acids brings intriguing opportunities in bioanalysis and biomedicine. In this review, we summarize recent advances of nucleic acid-functionalized transition metal nanosheets in biosensing applications. The structure and properties of 2D transition metal nanomaterials are first discussed, emphasizing the interaction between transition metal nanosheets and nucleic acids. Then, the applications of nucleic acid-functionalized transition metal nanosheet-based biosensors are discussed in the context of different signal transducing mechanisms, including optical and electrochemical approaches. Finally, we provide our perspectives on the current challenges and opportunities in this promising field. Copyright © 2016 Elsevier B.V. All rights reserved.

Manipulating Light with Transition Metal Clusters, Organic Dyes, and Metal Organic Frameworks

Energy Technology Data Exchange (ETDEWEB)

Ogut, Serdar [Univ. of Illinois, Chicago, IL (United States)

2017-09-11

The primary goals of our research program is to develop and apply state-of-the-art first-principles methods to predict electronic and optical properties of three systems of significant scientific and technological interest: transition metal clusters, organic dyes, and metal-organic frameworks. These systems offer great opportunities to manipulate light for a wide ranging list of energy-related scientific problems and applications. During this grant period, we focused our investigations on the development, implementation, and benchmarking of many-body Green’s function methods (GW approximation and the Bethe-Salpeter equation) to examine excited-state properties of transition metal/transition-metal-oxide clusters and organic molecules that comprise the building blocks of dyes and metal-organic frameworks.

Surface segregation energies in transition-metal alloys

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

1999-01-01

We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction...... to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple...

Reactivity of monoolefin ligand in transition metal complexes

International Nuclear Information System (INIS)

Rybinskaya, M.I.

1978-01-01

The main tendencies in the coordinated olefin ligand property changes are discussed in the transition metal complexes in comparison with free olefins. The review includes the papers published from 1951 up to 1976. It has been shown that in complexes with transition metal cations olefin π-base acquires the ability to react with nucleophylic reagents. Olefin π-acids in complexes with zero valent metals are easily subjected to electrophylic reagent action. At coordination with transition metal cations the olefin properties are generally preserved, while in the zero-valent metal complexes the nonsaturated ligand acquires the properties of a saturated compounds. The ability of transition metal cations in complexes to intensify reactions of nucleophylic bimolecular substitution of vinyl halogen is clearly detected in contrast to the zero valent metal complexes. It has been shown that investigations of the coordinated olefin ligand reactivity give large possibilities in the further development of the organic synthesis. Some reactions are taken as the basis of important industrial processes

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…

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 ...

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. PMID:28347088

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.

The nonmetal-metal transition in solutions of metals in molten salts

International Nuclear Information System (INIS)

Tosi, M.P.

1997-04-01

Solutions of metals in molten salts present a rich phenomenology: localization of electrons in disordered ionic media, activated electron transport increasing with metal concentration towards a nonmetal-metal (NM-M) transition, and liquid-liquid phase separation. A brief review of progress in the study of these systems is given in this article, with main focus on the NM-M transition. After recalling the known NM-M behaviour of the component elements in the case of expanded fluid alkali metals and mercury and of solid halogens under pressure, the article focuses on liquid metal - molten salt solutions and traces the different NM-M behaviours of the alkalis in their halides and of metals added to polyvalent metal halides. (author). 51 refs, 2 figs

Alkali metal and alkali metal hydroxide intercalates of the layered transition metal disulfides

International Nuclear Information System (INIS)

Kanzaki, Y.; Konuma, M.; Matsumoto, O.

1981-01-01

The intercalation reaction of some layered transition metal disulfides with alkali metals, alkali metal hydroxides, and tetraalkylammonium hydroxides were investigated. The alkali metal intercalates were prepared in the respective metal-hexamethylphosphoric triamide solutions in vaccuo, and the hydroxide intercalates in aqueous hydroxide solutions. According to the intercalation reaction, the c-lattice parameter was increased, and the increase indicated the expansion of the interlayer distance. In the case of alkali metal intercalates, the expansion of the interlayer distance increased continuously, corresponding to the atomic radius of the alkali metal. On the other hand, the hydroxide intercalates showed discrete expansion corresponding to the effective ionic radius of the intercalated cation. All intercalates of TaS 2 amd NbS 2 were superconductors. The expansion of the interlayer distance tended to increase the superconducting transition temperature in the intercalates of TaS 2 and vice versa in those of NbS 2 . (orig.)

How Does Boiling in the Earth's Crust Influence Metal Speciation and Transport?

Science.gov (United States)

Kam, K.; Lemke, K.

2014-12-01

The presence of large quantities of precious metals, such as gold and copper, near the Earth's surface (upper crust) is commonly attributed to transport in aqueous solution and precipitation upon variations in temperature and pressure. As a consequence, gold exploration is closely linked to solution chemistry, i.e. hydrothermal processes involving aqueous fluids with densities of around unity. However, as crustal fluids buoyantly ascend, boiling produces a coexisting low-density aqueous liquid with fundamentally different physical and chemical properties, and a, most importantly, a high affinity for coinage metals (Heinrich et al., Econ Geol., 1992, 87, 1566). From recent experimental studies of Au (Hurtig and Williams-Jones, 2014, Geochim. Cosmochim. Acta,, 127, 304), we know that metal speciation in this low-density phase differs fundamentally from that observed in bulk solution, clearly, with important implications for Au, and metal speciation in general, transport and ore concentrations processes (these processes would also be operable in industrial geothermal plants given the quite special solvent properties of steam). In brief, this study focuses on the speciation of select metal halides in bulk solution as well as in water vapor, and is driven by our need to understand the solvent properties of around 2.0x109 cubic kilometers of free water (or 2,500 times as much water as stored in all lakes and rivers) present in the Earth's crust. The scope of this study has particular applications in the geothermal and oil industries, as both deal with high temperature low-density aqueous fluids. Understanding how metal halide species behave upon boiling can also provide insight into how metals, such as copper and silver, coat turbine equipment and steam piping in geothermal plants, ultimately rendering these components inoperable. This study will also provide preliminary results from mass spectrometric experiments of transition metal halides, and will be augmented with

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.

Alkaline earth metals

International Nuclear Information System (INIS)

Brown, Paul L.; Ekberg, Christian

2016-01-01

The beryllium ion has a relatively small ionic radius. As a consequence of this small size, its hydrolysis reactions begin to occur at a relatively low pH. To determine the stability and solubility constants, however, the Gibbs energy of the beryllium ion is required. In aqueous solution calcium, like the other alkaline earth metals, only exists as a divalent cation. The size of the alkaline earth cations increases with increasing atomic number, and the calcium ion is bigger than the magnesium ion. The hydrolysis of barium(II) is weaker than that of strontium(II) and also occurs in quite alkaline pH solutions, and similarly, only the species barium hydroxide has been detected. There is only a single experimental study on the hydrolysis of radium. As with the stability constant trend, it would be expected that the enthalpy of radium would be lower than that of barium due to the larger ionic radius.

Transition Metal Complexes and Catalysis

Indian Academy of Sciences (India)

approaches towards the study of bonding in transition metal complexes. Despite .... industrial scale reactions for the production of organic compounds using transition ..... It has found several applications as an engineering thermoplastic. .... and processes of interest to the company, that is, applied research. It is this very ...

Synchrotron radiation studies of local structure and bonding in transition metal aluminides and rare earth transition metal magnetic nitrides. Final report, August 1, 1990--July 14, 1993

International Nuclear Information System (INIS)

Budnick, J.I.; Pease, D.M.

1995-01-01

The following areas of study are reported on: bonding and near neighbor force constants in NiAl, CoAl, FeAl via temperature dependent EXAFS; alloys formed when Fe or Ga is microalloyed into a NiAl matrix; EXAFS studies of nitrided versus non nitrided Y 2 Fe 17 ; and transition metal x-ray spectra as related to magnetic moments

Process optimization and kinetics for leaching of rare earth metals from the spent Ni-metal hydride batteries.

Science.gov (United States)

Meshram, Pratima; Pandey, B D; Mankhand, T R

2016-05-01

Nickel-metal hydride batteries (Ni-MH) contain not only the base metals, but valuable rare earth metals (REMs) viz. La, Sm, Nd, Pr and Ce as well. In view of the importance of resource recycling and assured supply of the contained metals in such wastes, the present study has focussed on the leaching of the rare earth metals from the spent Ni-MH batteries. The conditions for the leaching of REMs from the spent batteries were optimized as: 2M H2SO4, 348K temperature and 120min of time at a pulp density (PD) of 100g/L. Under this condition, the leaching of 98.1% Nd, 98.4% Sm, 95.5% Pr and 89.4% Ce was achieved. Besides the rare earth metals, more than 90% of base metals (Ni, Co, Mn and Zn) were also leached out in this condition. Kinetic data for the dissolution of all the rare earth metals showed the best fit to the chemical control shrinking core model. The leaching of metals followed the mechanism involving the chemical reaction proceeding on the surface of particles by the lixiviant, which was corroborated by the XRD phase analysis and SEM-EDS studies. The activation energy of 7.6, 6.3, 11.3 and 13.5kJ/mol was acquired for the leaching of neodymium, samarium, praseodymium and cerium, respectively in the temperature range 305-348K. From the leach liquor, the mixed rare earth metals were precipitated at pH∼1.8 and the precipitated REMs was analyzed by XRD and SEM studies to determine the phases and the morphological features. Copyright © 2015. Published by Elsevier Ltd.

Optical properties of alkaline earth borate glasses

African Journals Online (AJOL)

user

The alkaline earth borate glasses containing heavy metal oxides show good solubility of rare-earth ions. Glasses containing PbO exhibit low glass transition temperature (Tg) and high ..... These oxygen ions carry a partial negative charge and.

First-row transition metal hydrogenation and hydrosilylation catalysts

Science.gov (United States)

Trovitch, Ryan J.; Mukhopadhyay, Tufan K.; Pal, Raja; Levin, Hagit Ben-Daat; Porter, Tyler M.; Ghosh, Chandrani

2017-07-18

Transition metal compounds, and specifically transition metal compounds having a tetradentate and/or pentadentate supporting ligand are described, together with methods for the preparation thereof and the use of such compounds as hydrogenation and/or hydrosilylation catalysts.

Alkylation and arylation of alkenes by transition metal complexes

International Nuclear Information System (INIS)

Volkova, L.G.; Levitin, I.Ya.; Vol'pin, M.E.

1975-01-01

In this paper are reviewed methods of alkylation and irylation of unsaturated compounds with complexes of transition metals (Rh, Pd). Analysis of alkylation and arylation of olefines with organic derivatives of transition metals, obtained as a result of exchange reactions between organic compounds of transition metals and salts of metals of the 8th group of the periodic system, allows a conclusion as to the wide possibilities of these reactions in the synthesis of various derivatives of unsaturated compounds. In all the reactions under consideration, intermediate formation of sigma-complexes is assumed. Also considered are alkylation and arylation of olefines with organic derivatives of halogens in the presence of compounds of metals of the 8th group of the periodic system, as well as arylation of olefines with aromatic compounds in the presence of salts of transition metals

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...

Quantum Critical “Opalescence” around Metal-Insulator Transitions

Science.gov (United States)

Misawa, Takahiro; Yamaji, Youhei; Imada, Masatoshi

2006-08-01

Divergent carrier-density fluctuations equivalent to the critical opalescence of gas-liquid transition emerge around a metal-insulator critical point at a finite temperature. In contrast to the gas-liquid transitions, however, the critical temperatures can be lowered to zero, which offers a challenging quantum phase transition. We present a microscopic description of such quantum critical phenomena in two dimensions. The conventional scheme of phase transitions by Ginzburg, Landau, and Wilson is violated because of its topological nature. It offers a clear insight into the criticalities of metal-insulator transitions (MIT) associated with Mott or charge-order transitions. Fermi degeneracy involving the diverging density fluctuations generates emergent phenomena near the endpoint of the first-order MIT and must shed new light on remarkable phenomena found in correlated metals such as unconventional cuprate superconductors. It indeed accounts for the otherwise puzzling criticality of the Mott transition recently discovered in an organic conductor. We propose to accurately measure enhanced dielectric fluctuations at small wave numbers.

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.

Solubility of hydrogen in transition metals

International Nuclear Information System (INIS)

Lee, H.M.

1976-01-01

Correlations exist between the heat of solution of hydrogen and the difference in energy between the lowest lying energy levels of the trivalent d/sup n-1/s electronic configuration and the divalent d/sup n-2/s 2 (or the tetravalent d/sup n/) configuration of the neutral gaseous atoms. The trends observed in the transition metal series are discussed in relation to the number of valence electrons per atom in the transition elements in their metallic and neutral states

Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media

Science.gov (United States)

Blasco-Ahicart, Marta; Soriano-López, Joaquín; Carbó, Jorge J.; Poblet, Josep M.; Galan-Mascaros, J. R.

2018-01-01

Water splitting is a promising approach to the efficient and cost-effective production of renewable fuels, but water oxidation remains a bottleneck in its technological development because it largely relies on noble-metal catalysts. Although inexpensive transition-metal oxides are competitive water oxidation catalysts in alkaline media, they cannot compete with noble metals in acidic media, in which hydrogen production is easier and faster. Here, we report a water oxidation catalyst based on earth-abundant metals that performs well in acidic conditions. Specifically, we report the enhanced catalytic activity of insoluble salts of polyoxometalates with caesium or barium counter-cations for oxygen evolution. In particular, the barium salt of a cobalt-phosphotungstate polyanion outperforms the state-of-the-art IrO2 catalyst even at pH < 1, with an overpotential of 189 mV at 1 mA cm-2. In addition, we find that a carbon-paste conducting support with a hydrocarbon binder can improve the stability of metal-oxide catalysts in acidic media by providing a hydrophobic environment.

Integrating Transition Metals into Nanomaterials: Strategies and Applications

KAUST Repository

Fhayli, Karim

2016-01-01

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.

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.

Strong-Superstrong Transition in Glass Transition of Metallic Glass

International Nuclear Information System (INIS)

Dan, Wang; Hong-Yan, Peng; Xiao-Yu, Xu; Bao-Ling, Chen; Chun-Lei, Wu; Min-Hua, Sun

2010-01-01

Dynamic fragility of bulk metallic glass (BMG) of Zr 64 Cu 16 Ni 10 Al 10 alloy is studied by three-point beam bending methods. The fragility parameter mfor Zr 64 Cu 16 Ni 10 Al 10 BMG is calculated to be 24.5 at high temperature, which means that the liquid is a 'strong' liquid, while to be 13.4 at low temperature which means that the liquid is a 'super-strong' liquid. The dynamical behavior of Zr 64 Cu 16 Ni 10 Al 10 BMG in the supercooled region undergoes a strong to super-strong transition. To our knowledge, it is the first time that a strong-to-superstrong transition is found in the metallic glass. Using small angle x-ray scattering experiments, we find that this transition is assumed to be related to a phase separation process in supercooled liquid. (condensed matter: structure, mechanical and thermal properties)

Phase stability of transition metals and alloys

International Nuclear Information System (INIS)

Hixson, R.S.; Schiferl, D.; Wills, J.M.; Hill, M.A.

1997-01-01

This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project was focused on resolving unexplained differences in calculated and measured phase transition pressures in transition metals. Part of the approach was to do new, higher accuracy calculations of transmission pressures for group 4B and group 6B metals. Theory indicates that the transition pressures for these baseline metals should change if alloyed with a d-electron donor metal, and calculations done using the Local Density Approximation (LDA) and the Virtual Crystal Approximation (VCA) indicate that this is true. Alloy systems were calculated for Ti, Zr and Hf based alloys with various solute concentrations. The second part of the program was to do new Diamond Anvil Cell (DAC) measurements to experimentally verify calculational results. Alloys were prepared for these systems with grain size suitable for Diamond Anvil Cell experiments. Experiments were done on pure Ti as well as Ti-V and Ti-Ta alloys. Measuring unambiguous transition pressures for these systems proved difficult, but a new technique developed yielded good results

Superconducting Metallic Glass Transition-Edge-Sensors

Science.gov (United States)

Hays, Charles C. (Inventor)

2013-01-01

A superconducting metallic glass transition-edge sensor (MGTES) and a method for fabricating the MGTES are provided. A single-layer superconducting amorphous metal alloy is deposited on a substrate. The single-layer superconducting amorphous metal alloy is an absorber for the MGTES and is electrically connected to a circuit configured for readout and biasing to sense electromagnetic radiation.

A Spitzer search for transits of radial velocity detected super-Earths

Energy Technology Data Exchange (ETDEWEB)

Kammer, J. A.; Knutson, H. A.; Desert, J.-M. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Howard, A. W. [Institute for Astronomy, University of Hawaii, Honolulu, HI 96822 (United States); Laughlin, G. P.; Fortney, J. J. [Department of Astronomy and Astrophysics, University of California at Santa Cruz, Santa Cruz, CA 95064 (United States); Deming, D. [Department of Astronomy, University of Maryland at College Park, College Park, MD 20742 (United States); Todorov, K. O. [Institute for Astronomy, ETH Zürich, CH-8093 Zürich (Switzerland); Agol, E. [Department of Astronomy, University of Washington, Seattle, WA 98195 (United States); Burrows, A. [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544 (United States); Showman, A. P. [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States); Lewis, N. K., E-mail: jkammer@caltech.edu [Department of Earth, Atmospheric, and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

2014-02-01

Unlike hot Jupiters or other gas giants, super-Earths are expected to have a wide variety of compositions, ranging from terrestrial bodies like our own to more gaseous planets like Neptune. Observations of transiting systems, which allow us to directly measure planet masses and radii and constrain atmospheric properties, are key to understanding the compositional diversity of the planets in this mass range. Although Kepler has discovered hundreds of transiting super-Earth candidates over the past 4 yr, the majority of these planets orbit stars that are too far away and too faint to allow for detailed atmospheric characterization and reliable mass estimates. Ground-based transit surveys focus on much brighter stars, but most lack the sensitivity to detect planets in this size range. One way to get around the difficulty of finding these smaller planets in transit is to start by choosing targets that are already known to host super-Earth sized bodies detected using the radial velocity (RV) technique. Here we present results from a Spitzer program to observe six of the most favorable RV-detected super-Earth systems, including HD 1461, HD 7924, HD 156668, HIP 57274, and GJ 876. We find no evidence for transits in any of their 4.5 μm flux light curves, and place limits on the allowed transit depths and corresponding planet radii that rule out even the most dense and iron-rich compositions for these objects. We also observed HD 97658, but the observation window was based on a possible ground-based transit detection that was later ruled out; thus the window did not include the predicted time for the transit detection recently made by the Microvariability and Oscillations of Stars space telescope.

Electroforming and Switching in Oxides of Transition Metals: The Role of Metal Insulator Transition in the Switching Mechanism

Science.gov (United States)

Chudnovskii, F. A.; Odynets, L. L.; Pergament, A. L.; Stefanovich, G. B.

1996-02-01

Electroforming and switching effects in sandwich structures based on anodic films of transition metal oxides (V, Nb, Ti, Fe, Ta, W, Zr, Hf, Mo) have been studied. After being electroformed, some materials exhibited current-controlled negative resistance with S-shapedV-Icharacteristics. For V, Fe, Ti, and Nb oxides, the temperature dependences of the threshold voltage have been measured. As the temperature increased,Vthdecreased to zero at a critical temperatureT0, which depended on the film material. Comparison of theT0values with the temperatures of metal-insulator phase transition for some compounds (Tt= 120 K for Fe3O4, 340 K for VO2, ∼500 K for Ti2O3, and 1070 K for NbO2) showed that switching was related to the transition in the applied electric field. Channels consisting of the above-mentioned lower oxides were formed in the initial anodic films during the electroforming. The possibility of formation of these oxides with a metal-insulator transition was confirmed by thermodynamic calculations.

Structural and electronic properties of binary amorphous aluminum alloys with transition metals and rare earth metals; Strukturelle und elektronische Eigenschaften binaerer amorpher Aluminiumlegierungen mit Uebergangsmetallen und Metallen der Seltenen Erden

Energy Technology Data Exchange (ETDEWEB)

Stiehler, Martin

2012-02-03

The influence of the d-states of the transition metals on the structure formation in amorphous alloys has so far only been inadequately understood. The present work aims to elaborate additional contributions to the understanding of binary amorphous aluminum alloys with transition metals. Special emphasis was placed on alloys with a subgroup of the transition metals, the rare earth metals. Within the scope of the present work, layers of Al-Ce in the region of 15at% Ce-80at% Ce were produced by sequential flash evaporation at 4.2K in the high vacuum, and characterized electronically by electrical resistance and Hall effect measurements as well as structurally by transmission electron diffraction. In addition, studies of plasma resonance were carried out by means of electron energy loss spectroscopy. In the range of 25at% Ce-60at% Ce, homogeneous amorphous samples were obtained. Especially the structural investigations were made difficult by oxidation of the material. The influence of the Ce-4f electrons manifests itself mainly in the low-temperature and magnetoresistance, both of which are dominated by the Kondo effect. The Hall effect in Al-Ce is dominated by anomalous components over the entire temperature range (2K-320K), which are attributed to skew-scattering effects, also due to Ce-4f electrons. Down to 2K there was no macroscopic magnetic order. In the region 2K-20K, the existence of clusters of ordered magnetic moments is concluded. For T> 20K, paramagnetic behavior occurs. With regard to the structural and electronic properties, a-Al-Ce can be classified as a group with a-Al- (Sc, Y, La). In the sense of plasma resonance, a-Al-Ce is excellently arranged in a system known from other Al transition metal alloys. Furthermore, by increasing the results of binary amorphous Al transition metal alloys from the literature, it has been found that the structure formation in these systems is closely linked to a known but still unexplained structure-forming effect that

One-electron theory of metals

International Nuclear Information System (INIS)

Skriver, H.L.

1984-12-01

The work described in the report and the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from self-consistent electronic-structure calculations performed by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth metals, and the localization of 3d, 4f, and 5f electrons in the 3d metal monoxides, the light lanthanides, and the actinides, respectively, as well as the cohesive properties of metals in general. (orig.)

A system of three transiting super-Earths in a cool dwarf star

Science.gov (United States)

Díez Alonso, E.; Suárez& Gómez, S. L.; González Hernández, J. I.; Suárez Mascareño, A.; González Gutiérrez, C.; Velasco, S.; Toledo-Padrón, B.; de Cos Juez, F. J.; Rebolo, R.

2018-05-01

We present the detection of three super-Earths transiting the cool star LP415-17, monitored by K2 mission in its 13th campaign. High-resolution spectra obtained with High Accuracy Radial velocity Planet Searcher-North/Telescopio Nazionale Galileo (HARPS-N/TNG) showed that the star is a mid-late K dwarf. Using spectral synthesis models, we infer its effective temperature, surface gravity, and metallicity, and subsequently determined from evolutionary models a stellar radius of 0.58 R⊙. The planets have radii of 1.8, 2.6, and 1.9 R⊕ and orbital periods of 6.34, 13.85, and 40.72 d. High-resolution images discard any significant contamination by an intervening star in the line of sight. The orbit of the furthest planet has radius of 0.18 au, close to the inner edge of the habitable zone. The system is suitable to improve our understanding of formation and dynamical evolution of super-Earth systems in the rocky-gaseous threshold, their atmospheres, internal structure, composition, and interactions with host stars.

Nuclear orientation studies of rare-earth metals

International Nuclear Information System (INIS)

Krane, K.S.; Morgan, G.L.; Moses, J.D.

1981-01-01

The angular distributions of gamma rays from 166 sup(m)Ho and 160 Tb aligned at low temperatures in, respectively, Ho metal and Tb metal have been measured. Large hyperfine splittings, expected for the rare earths, have been deduced from the temperature dependence of the gamma ray anisotropies. Both samples show a macroscopic magnetic anisotropy which is not consistent with an interpretation in terms of a randomly oriented polycrystalline structure. (orig.)

GLANCING VIEWS OF THE EARTH: FROM A LUNAR ECLIPSE TO AN EXOPLANETARY TRANSIT

International Nuclear Information System (INIS)

García Muñoz, A.; Barrena, R.; Montañés-Rodríguez, P.; Pallé, E.; Zapatero Osorio, M. R.; Martín, E. L.

2012-01-01

It has been posited that lunar eclipse observations may help predict the in-transit signature of Earth-like extrasolar planets. However, a comparative analysis of the two phenomena addressing in detail the transport of stellar light through the planet's atmosphere has not yet been presented. Here, we proceed with the investigation of both phenomena by making use of a common formulation. Our starting point is a set of previously unpublished near-infrared spectra collected at various phases during the 2008 August lunar eclipse. We then take the formulation to the limit of an infinitely distant observer in order to investigate the in-transit signature of the Earth-Sun system as being observed from outside our solar system. The refraction bending of sunlight rays that pass through Earth's atmosphere is a critical factor in the illumination of the eclipsed Moon. Likewise, refraction will have an impact on the in-transit transmission spectrum for specific planet-star systems depending on the refractive properties of the planet's atmosphere, the stellar size, and the planet's orbital distance. For the Earth-Sun system, at mid-transit, refraction prevents the remote observer's access to the lower ∼12-14 km of the atmosphere and, thus, also to the bulk of the spectroscopically active atmospheric gases. We demonstrate that the effective optical radius of the Earth in-transit is modulated by refraction and varies by ∼12 km from mid-transit to internal contact. The refractive nature of atmospheres, a property which is rarely accounted for in published investigations, will pose additional challenges to the characterization of Earth-like extrasolar planets. Refraction may have a lesser impact for Earth-like extrasolar planets within the habitable zone of some M-type stars.

GLANCING VIEWS OF THE EARTH: FROM A LUNAR ECLIPSE TO AN EXOPLANETARY TRANSIT

Energy Technology Data Exchange (ETDEWEB)

Garcia Munoz, A.; Barrena, R.; Montanes-Rodriguez, P.; Palle, E. [Instituto de Astrofisica de Canarias, C/Via Lactea s/n, E-38205 La Laguna, Tenerife (Spain); Zapatero Osorio, M. R.; Martin, E. L., E-mail: tonhingm@gmail.com [Centro de Astrobiologia, CSIC-INTA, Ctra. de Torrejon a Ajalvir, km 4, E-28550 Madrid (Spain)

2012-08-20

It has been posited that lunar eclipse observations may help predict the in-transit signature of Earth-like extrasolar planets. However, a comparative analysis of the two phenomena addressing in detail the transport of stellar light through the planet's atmosphere has not yet been presented. Here, we proceed with the investigation of both phenomena by making use of a common formulation. Our starting point is a set of previously unpublished near-infrared spectra collected at various phases during the 2008 August lunar eclipse. We then take the formulation to the limit of an infinitely distant observer in order to investigate the in-transit signature of the Earth-Sun system as being observed from outside our solar system. The refraction bending of sunlight rays that pass through Earth's atmosphere is a critical factor in the illumination of the eclipsed Moon. Likewise, refraction will have an impact on the in-transit transmission spectrum for specific planet-star systems depending on the refractive properties of the planet's atmosphere, the stellar size, and the planet's orbital distance. For the Earth-Sun system, at mid-transit, refraction prevents the remote observer's access to the lower {approx}12-14 km of the atmosphere and, thus, also to the bulk of the spectroscopically active atmospheric gases. We demonstrate that the effective optical radius of the Earth in-transit is modulated by refraction and varies by {approx}12 km from mid-transit to internal contact. The refractive nature of atmospheres, a property which is rarely accounted for in published investigations, will pose additional challenges to the characterization of Earth-like extrasolar planets. Refraction may have a lesser impact for Earth-like extrasolar planets within the habitable zone of some M-type stars.

Viscosity measurements on metal melts at high pressure and viscosity calculations for the earth's core

International Nuclear Information System (INIS)

Mineev, Vladimir N; Funtikov, Aleksandr I

2004-01-01

A review is given of experimental and calculated data on the viscosity of iron-based melts on the melting curve. The interest in these data originates in the division of opinion on whether viscosity increases rather moderately or considerably in the high-pressure range. This disagreement is especially pronounced in the interpretation of the values of molten iron and its compounds in the environment of the earth's outer core. The conclusion on a substantial rise in viscosity mostly follows from the universal law, proposed by Brazhkin and Lyapin [1], of viscosity changing along the metal melting curve in the high-pressure range. The review analyzes available experimental and computational data, including the most recent ones. Data on viscosity of metals under shock wave compression in the megabar pressure range are also discussed. It is shown that data on viscosity of metal melts point to a small increase of viscosity on the melting curve. Specifics are discussed of the phase diagram of iron made more complex by the presence of several phase transitions and by the uncertainty in the position of the melting curve in the high-pressure range. Inaccuracies that arise in extrapolating the results of viscosity measurements to the pressure range corresponding to the earth's core environment are pointed out. (reviews of topical problems)

Preparation and characterization of several transition metal oxides

International Nuclear Information System (INIS)

Wold, A.; Dwight, K.

1989-01-01

The structure-property relationships of several conducting transition metal oxides, as well as their preparative methods, are presented in this paper. The importance of preparing homogeneous phases with precisely known stoichiometry is emphasized. A comparison is also made of the various techniques used to prepare both polycrystalline and single crystal samples. For transition metal oxides, the metallic properties are discussed either in terms of metal-metal distances which are short enough to result in metallic behavior, or in terms of the formation of a π* conduction band resulting from covalent metal-oxygen interactions. Metallic behavior is observed when the conduction bands are populated with either electrons or holes. The concentration of these carriers can be affected by either cation or anion substitutions. The discussion in this presentation will be limited to the elements Re, Ti, V, Cr, Mo, and Cu

New enhancement mechanism of the transitions in the Earth of the solar and atmospheric neutrinos crossing the Earth core

International Nuclear Information System (INIS)

Petcov, S.T.

1999-01-01

It is shown that the ν 2 → ν e and ν μ → ν e (ν e → ν μ(τ) ) transitions respectively of the solar and atmospheric neutrinos in the Earth in the case of ν e - ν μ(τ) mixing in vacuum, are strongly enhanced by a new type of resonance when the neutrinos cross the Earth core. The resonance is operative at small mixing angles but differs from the MSW one. It is in many respects similar to the electron paramagnetic resonance taking place in a specific configuration of two magnetic fields. The conditions for existence of the new resonance include, in particular, specific constraints on the neutrino oscillation lengths in the Earth mantle and in the Earth core, thus the resonance is a 'neutrino oscillation length resonance'. It leads also to enhancement of the ν 2 → ν e and ν e → ν s transitions in the case of ν e - ν s mixing and of the ν-bar s (or ν μ → ν s ) transitions at small mixing angles. The presence of the neutrino oscillation length resonance in the transitions of solar and atmospheric neutrinos traversing the Earth core has important implications for current and future solar and atmospheric neutrino experiments, and more specifically, for the interpretation of the results of the Super-Kamiokande experiment

The effect of recent Venus transit on Earth’s atmosphere

Directory of Open Access Journals (Sweden)

H. P. Sardar

2006-06-01

Full Text Available Some experiments on June 8, 2004, the day of transit of Venus across the Sun, were undertaken at Kolkata (latitude: 22°34lN to observe the effect, if any, of transit of Venus on FWF, ELF and VLF amplitudes. The result shows a good correlation between their temporal variations during the transit. The observation was unbelievable as the Venus subtends only 1/32th of the cone subtended by Sun on Earth. This anomaly may be explained on the assumption that the height of Venusian atmosphere with high content of CO2, and nitrogen which absorbs electromagnetic and corpuscular radiations from Sun, depleting the solar radiation reaching the Earth to a considerable extent. As a result, relevant parameters of Earth’s atmosphere are modulated and here we show how these changes are reflected in identical behaviour of fair weather field and ELF and VLF spectra.

Harnessing the metal-insulator transition for tunable metamaterials

Science.gov (United States)

Charipar, Nicholas A.; Charipar, Kristin M.; Kim, Heungsoo; Bingham, Nicholas S.; Suess, Ryan J.; Mathews, Scott A.; Auyeung, Raymond C. Y.; Piqué, Alberto

2017-08-01

The control of light-matter interaction through the use of subwavelength structures known as metamaterials has facilitated the ability to control electromagnetic radiation in ways not previously achievable. A plethora of passive metamaterials as well as examples of active or tunable metamaterials have been realized in recent years. However, the development of tunable metamaterials is still met with challenges due to lack of materials choices. To this end, materials that exhibit a metal-insulator transition are being explored as the active element for future metamaterials because of their characteristic abrupt change in electrical conductivity across their phase transition. The fast switching times (▵t < 100 fs) and a change in resistivity of four orders or more make vanadium dioxide (VO2) an ideal candidate for active metamaterials. It is known that the properties associated with thin film metal-insulator transition materials are strongly dependent on the growth conditions. For this work, we have studied how growth conditions (such as gas partial pressure) influence the metalinsulator transition in VO2 thin films made by pulsed laser deposition. In addition, strain engineering during the growth process has been investigated as a method to tune the metal-insulator transition temperature. Examples of both the optical and electrical transient dynamics facilitating the metal-insulator transition will be presented together with specific examples of thin film metamaterial devices.

Synthesis of Mg2FeH6 containing as additives transition metal and transition metal fluorides or carbon

International Nuclear Information System (INIS)

Zepon, G.; Leiva, D.R.; Botta, W.J.

2010-01-01

The Mg 2 FeH 6 is a promising way of storing hydrogen in solid form, composed by elements that have low cost and, at the same time, high volumetric storage density: 150 kg H 2 /m 3 . However, this complex hydride is not easily synthesized as a single phase material. The hydrogen sorption high temperature and slow kinetics are the major limitations for the practical application of the Mg 2 FeH 6 as a hydrogen storage material. Little is known about the effects of additives in Mg 2 FeH 6 based nanocomposites in this work were synthesized by MAE under hydrogen atmosphere nanocomposites based on Mg 2 FeH 6 containing additives as transition metals, transition metals fluorides of transition metals or carbon, in order to obtain information on the effects of the selected additives. To this end, we used characterization techniques such as XRD, SEM and TEM, thermal analysis by DSC and curves made in apparatus PCT.(author)

40 CFR 721.4668 - Hydrated alkaline earth metal salts of metalloid oxyanions.

Science.gov (United States)

2010-07-01

... metalloid oxyanions. 721.4668 Section 721.4668 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.4668 Hydrated alkaline earth metal salts of metalloid oxyanions. (a... hydrated alkaline earth metal salts of metalloid oxyanions (PMN P-94-1557) is subject to reporting under...

Impurities in Antiferromagnetic Transition-Metal Oxides - Symmetry and Optical Transitions

Science.gov (United States)

Petersen, John Emil, III

The study of antiferromagnetic transition-metal oxides is an extremely active area in the physical sciences, where condensed matter physics, inorganic chemistry, and materials science blend together. The sheer number of potential commercial applications is staggering, but much of the fundamental science remains unexplained. This is not due to a lack of effort, however, as theorists have been struggling to understand these materials for decades - particularly the character of the band edges and first optical transitions. The difficulty lies in the strong correlation or Coloumb attraction between the electrons in the anisotropic d orbitals, which conventional band theory cannot describe adequately. The correlation problem is approached here by the well-accepted method of adding a Hubbard potential energy term to the ground state Hamiltonian, calculated within Density Functional Theory. The frequency-dependent complex dielectric function is calculated within the Independent Particle Approximation, and optical transitions are evaluated in multiple different ways. Peaks in the imaginary part of the dielectric function are compared energetically to orbitally decomposed density of states calculations. Optical transitions are typically analyzed in terms of atomic orbitals, which, strictly speaking, gives misleading results. Here, however, from the calculated data, two alternative interpretations are analyzed for each material studied. The first employs rigorous group theoretical analysis to determine allowed electric-dipole transitions, taking into account both orbital hybridization and crystal symmetry. The second interpretation is that of metal cation site hopping. In this interpretation, carriers hop from the x2 - y2 d orbital of one metal cation lattice site to the next metal cation site which is antiferromagnetically aligned. At times, thoughout this work, one interpretation is favorable to the other. Which interpretation is most valid depends on the material

Metal-insulator transition in vanadium dioxide

International Nuclear Information System (INIS)

Zylbersztejn, A.; Mott, N.F.

1975-01-01

The basic physical parameters which govern the metal-insulator transition in vanadium dioxide are determined through a review of the properties of this material. The major importance of the Hubbard intra-atomic correlation energy in determining the insulating phase, which was already evidence by studies of the magnetic properties of V 1 -/subx/Cr/subx/O 2 alloys, is further demonstrated from an analysis of their electrical properties. An analysis of the magnetic susceptibility of niobium-doped VO 2 yields a picture for the current carrier in the low-temperature phase in which it is accompanied by a spin cloud (owing to Hund's-rule coupling), and has therefore an enhanced mass (m approx. = 60m 0 ). Semiconducting vanadium dioxide turns out to be a borderline case for a classical band-transport description; in the alloys at high doping levels, Anderson localization with hopping transport can take place. Whereas it is shown that the insulating phase cannot be described correctly without taking into account the Hubbard correlation energy, we find that the properties of the metallic phase are mainly determined by the band structure. Metallic VO 2 is, in our view, similar to transition metals like Pt or Pd: electrons in a comparatively wide band screening out the interaction between the electrons in a narrow overlapping band. The magnetic susceptibility is described as exchange enhanced. The large density of states at the Fermi level yields a substantial contribution of the entropy of the metallic electrons to the latent heat. The crystalline distortion removes the band degeneracy so that the correlation energy becomes comparable with the band width and a metal-insulator transition takes place

Ordering phenomena in transition-metal-oxide heterostructures

International Nuclear Information System (INIS)

Frano Pereira, Alex Manuel

2014-01-01

This doctoral work presents a study of ordered ground states of transition metal oxide compounds and multilayers using resonant elastic soft x-ray scattering. The technique has developed over the last decades and become especially useful when sample sizes are limited like the case of nanometer-scale films and superlattices. By scattering with photon energies on resonance with the element's electronic transitions, it is an element-specific, sensitive tool providing a combination of spectroscopic and spatial information. The thesis is divided into two central topics. The first part focuses on the investigation of perovskite-type, rare-earth nickelate heterostructures. X-rays tuned to the Ni L 3 -edge were used to unveil unprecedented diffraction evidence of long range magnetic order in LaNiO 3 -RXO 3 (RXO 3 = LaAlO 3 , DyScO 3 ) superlattices. We report on the appearance of magnetic order in such systems with a propagation vector of Q SDW = ((1)/(4),(1)/(4),l) in pseudocubic notation, similar to bulk rare earth nickelates with R ≠ La. With LaNiO 3 being paramagnetic in its bulk form, the magnetic Bragg peak is only present in superlattices where the thickness of the LaNiO 3 layers approaches the 2-dimensional limit. Besides the thickness dependence, the magnetic order was probed on samples grown on varying strain-inducing substrates. Azimuthal scans around Q SDW were done to determine the orientation of the spin spiral under these different conditions. We will explain how the reorientation of the spins can be understood by the magneto-crystalline anisotropy which is determined by the relative occupation of the Ni d-orbitals via spin-orbit coupling. First steps towards control of the spin spiral's orientation will be outlined, and along with the high remanent conductivity found in the magnetic spiral state, an outlook for metallic antiferromagnetic spintronics will be discussed. The second part of this thesis will address the observation of charge density

A super-Earth transiting a nearby low-mass star.

Science.gov (United States)

Charbonneau, David; Berta, Zachory K; Irwin, Jonathan; Burke, Christopher J; Nutzman, Philip; Buchhave, Lars A; Lovis, Christophe; Bonfils, Xavier; Latham, David W; Udry, Stéphane; Murray-Clay, Ruth A; Holman, Matthew J; Falco, Emilio E; Winn, Joshua N; Queloz, Didier; Pepe, Francesco; Mayor, Michel; Delfosse, Xavier; Forveille, Thierry

2009-12-17

A decade ago, the detection of the first transiting extrasolar planet provided a direct constraint on its composition and opened the door to spectroscopic investigations of extrasolar planetary atmospheres. Because such characterization studies are feasible only for transiting systems that are both nearby and for which the planet-to-star radius ratio is relatively large, nearby small stars have been surveyed intensively. Doppler studies and microlensing have uncovered a population of planets with minimum masses of 1.9-10 times the Earth's mass (M[symbol:see text]), called super-Earths. The first constraint on the bulk composition of this novel class of planets was afforded by CoRoT-7b (refs 8, 9), but the distance and size of its star preclude atmospheric studies in the foreseeable future. Here we report observations of the transiting planet GJ 1214b, which has a mass of 6.55M[symbol:see text]), and a radius 2.68 times Earth's radius (R[symbol:see text]), indicating that it is intermediate in stature between Earth and the ice giants of the Solar System. We find that the planetary mass and radius are consistent with a composition of primarily water enshrouded by a hydrogen-helium envelope that is only 0.05% of the mass of the planet. The atmosphere is probably escaping hydrodynamically, indicating that it has undergone significant evolution during its history. The star is small and only 13 parsecs away, so the planetary atmosphere is amenable to study with current observatories.

Magneto-optical measurement of anisotropy energy constant(s) for amorphous rare earth, transition metal alloys

International Nuclear Information System (INIS)

Uber, R.E.; Mansuripur, M.

1988-01-01

Optical investigation of magneto-optical films is complementary to conventional torque and VSM magnetometry. In the authors' laboratory, they are now measuring anisotropy energy constants of RE-TM thin films at temperatures from ambient to 150 0 C. An in-plane magnetic field (up to 16.5 KOe) is applied to a saturated sample with perpendicular magnetization. The movement away from the perpendicular direction is monitored using the polar Kerr effect. At the HeNe wavelength, the Kerr effect is principally due to the top 500 angstroms of the transition metal subnetwork in the films

The metal-insulator transition of RNiO3 perovskites. What can we learn from neutron diffraction?

International Nuclear Information System (INIS)

Medarde, M.L.

1996-01-01

RNiO 3 perovskites (R = rare earth) provide a remarkable opportunity to study the relationship between structural and physical properties since by moving along the 4f rare earth series, the evolution of several transport and magnetic properties can be nicely correlated to the steric effects associated with the lanthanide contraction. The most appealing example is probably the metal-insulator transition discovered for the compounds with R≠La, whose critical temperature T M-I increases with decreasing size of the rare earth ion. In this lecture, a summary of the most relevant neutron diffraction results on this system is presented. Moreover, the nickelates are used as an example to illustrate the performance of the diffractometers HRPT and DMCG to be installed at the SINQ. (author) 12 figs., 2 tabs., 17 refs

On the capacity to the complexing of alkaline earth metal and magnesium chromates

International Nuclear Information System (INIS)

Orekhov, O.L.

1978-01-01

Considered is the capacity to the complexing of magnesium chromates and alkaline earth metal chromates with ammonium chromates in aqueous solutions. It has been established that the complexing of alkaline earth metal and magnesium chromates is effected by a nature of initial salts as well as their solubilities and the presence of crystallization water. Capacity of magnesium ions and alkaline rare earth metals to the complexing decreases in a series of Mg-Ca-Sr-Ba. Ca complexes exceed magnesium derivatives in respect of stability

High-frequency EPR on high-spin transition-metal sites

NARCIS (Netherlands)

Mathies, Guinevere

2012-01-01

The electronic structure of transition-metal sites can be probed by electron-paramagnetic-resonance (EPR) spectroscopy. The study of high-spin transition-metal sites benefits from EPR spectroscopy at frequencies higher than the standard 9.5 GHz. However, high-frequency EPR is a developing field. In

Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations.

Science.gov (United States)

Lan, Jianhui; Cao, Dapeng; Wang, Wenchuan; Smit, Berend

2010-07-27

We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indicate that, among all the metals studied, Li, Sc, and Ti can bind with COFs stably, while Be, Mg, and Ca cannot, because the binding of Be, Mg, and Ca with COFs is very weak. Furthermore, Li, Sc, and Ti can improve the uptakes of CO2 in COFs significantly. However, the binding energy of a CO2 molecule with Sc and Ti exceeds the lower limit of chemisorptions and, thus, suffers from the difficulty of desorption. By the comparative studies above, it is found that Li is the best surface modifier of COFs for CO2 capture among all the metals studied. Therefore, we further investigate the uptakes of CO2 in the Li-doped COFs. Our simulation results show that at 298 K and 1 bar, the excess CO2 uptakes of the Li-doped COF-102 and COF-105 reach 409 and 344 mg/g, which are about eight and four times those in the nondoped ones, respectively. As the pressure increases to 40 bar, the CO2 uptakes of the Li-doped COF-102 and COF-105 reach 1349 and 2266 mg/g at 298 K, respectively, which are among the reported highest scores to date. In summary, doping of metals in porous COFs provides an efficient approach for enhancing CO2 capture.

Metallacyclopentadienes: structural features and coordination in transition metal complexes

International Nuclear Information System (INIS)

Dolgushin, Fedor M; Yanovsky, Aleksandr I; Antipin, Mikhail Yu

2004-01-01

Results of structural studies of polynuclear transition metal complexes containing the metallacyclopentadiene fragment are overviewed. The structural features of the complexes in relation to the nature of the substituents in the organic moiety of the metallacycles, the nature of the transition metals and their ligand environment are analysed. The main structural characteristics corresponding to different modes of coordination of metallacyclopentadienes to one or two additional metal centres are revealed.

Mesoporous Transition Metal Oxides for Supercapacitors

OpenAIRE

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 result...

Molecular dynamics of liquid alkaline-earth metals near the melting ...

Indian Academy of Sciences (India)

computed the velocity autocorrelation function (VACF), its memory function and ... Since alkaline-earth metals are simple like metals, the main difficulty in the calcu- lation of ..... recall that the conventional binding energy can be written [23] as.

Activated phosphors having matrices of yttrium-transition metal compound

International Nuclear Information System (INIS)

De Kalb, E.L.; Fassel, V.A.

1975-01-01

A method is described for preparing a phosphor composition containing a lanthanide activator element with a host matrix having a transition element as a major component. The host matrix is composed of certain rare earth phosphates or vanadates such as YPO 4 with a portion of the rare earth replaced with one or more of the transition elements. On x-ray or other electromagnetic excitation, trace lanthanide impurities or additives within the phosphor are spectrometrically determined from their characteristic luminescence

Separation of rare earth metal using micro solvent extraction system

International Nuclear Information System (INIS)

Nishihama, S.; Tajiri, Y.; Yoshizuka, K.

2005-01-01

A micro solvent extraction system for the separation of rare earth metals has been investigated. The micro flow channel was fabricated on a PMMA plate. Extraction equilibrium was quickly achieved, without any mechanical mixing. The solvent extraction results obtained for the Pr/Sm binary solutions revealed that both rare earth metals are firstly extracted together. Following, the Pr is extracted in the organic solution and Sm remains in the aqueous phase. The phase separation can be successively achieved by contriving the cross section of the flow channel

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.

Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

Energy Technology Data Exchange (ETDEWEB)

Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K. [UAB

2017-10-01

The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by angle dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.

Universal viscosity growth in metallic melts at megabar pressures: the vitreous state of the Earth's inner core

International Nuclear Information System (INIS)

Brazhkin, Vadim V; Lyapin, A G

2000-01-01

Experimental data on and theoretical models for the viscosity of various types of liquids and melts under pressure are reviewed. Experimentally, the least studied melts are those of metals, whose viscosity is considered to be virtually constant along the melting curve. The authors' new approach to the viscosity of melts involves the measurement of the grain size in solidified samples. Measurements on liquid metals at pressures up to 10 GPa using this method show, contrary to the empirical approach, that the melt viscosity grows considerably along the melting curves. Based on the experimental data and on the critical analysis of current theories, a hypothesis of a universal viscosity behavior is introduced for liquids under pressure. Extrapolating the liquid iron results to the pressures and temperatures at the Earth's core reveals that the Earth's outer core is a very viscous melt with viscosity values ranging from 10 2 Pa s to 10 11 Pa s depending on the depth. The Earth's inner core is presumably an ultraviscous (>10 11 Pa s) glass-like liquid - in disagreement with the current idea of a crystalline inner core. The notion of the highly viscous interior of celestial bodies sheds light on many mysteries of planetary geophysics and astronomy. From the analysis of the pressure variation of the melting and glass-transition temperatures, an entirely new concept of a stable metallic vitreous state arises, calling for further experimental and theoretical study. (reviews of topical problems)

The metal-insulator transition of RNiO{sub 3} perovskites. What can we learn from neutron diffraction?

Energy Technology Data Exchange (ETDEWEB)

Medarde, M L [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

1996-11-01

RNiO{sub 3} perovskites (R = rare earth) provide a remarkable opportunity to study the relationship between structural and physical properties since by moving along the 4f rare earth series, the evolution of several transport and magnetic properties can be nicely correlated to the steric effects associated with the lanthanide contraction. The most appealing example is probably the metal-insulator transition discovered for the compounds with R{ne}La, whose critical temperature T{sub M-I} increases with decreasing size of the rare earth ion. In this lecture, a summary of the most relevant neutron diffraction results on this system is presented. Moreover, the nickelates are used as an example to illustrate the performance of the diffractometers HRPT and DMCG to be installed at the SINQ. (author) 12 figs., 2 tabs., 17 refs.

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 (seas &Deuteronomy to be eternally preserves. Heartfelt Gratitudes to HE. Mr. Prof. Ir. HANDOJO.

Structure and properties of transition metal-metalloid glasses based on refractory metals

International Nuclear Information System (INIS)

Johnson, W.L.; Williams, A.R.

1979-01-01

The structure and properties of several new transition metal-metalloid (TM/sub 1-x/M/sub x/) metallic glasses based on refractory transition metals (e.g. Mo, W, Ru etc.) have been systemically investigated as a function of composition. The structure of the alloys has been investigated by x-ray diffraction methods and measurements of superconducting properties, electrical resistivity, density, hardness, and mechanical behavior were made. These data are used in developing a novel description of the structure of TM/sub 1-x/M/sub x/ glasses. The experimental evidence suggests that an ideal amorphous phase forms at a specific composition x/sub c/ and that this phase has a well defined atomic short range order. For metallic glasses having x x/sub c/. This novel picture can explain the variation of many properties of these glasses with metalloid concentration

Mechanical failure and glass transition in metallic glasses

International Nuclear Information System (INIS)

Egami, T.

2011-01-01

Research highlights: → We review the recent results of molecular dynamics simulations on metallic glasses. → They show the equivalence of mechanical failure and glass transition. → We discuss the microscopic mechanism behind this equivalence. → We show that the density of defects in metallic glasses is as high as a quarter. → Our concepts about the defect state in glasses need to be changed. - Abstract: The current majority view on the phenomenon of mechanical failure in metallic glasses appears to be that it is caused by the activity of some structural defects, such as free-volumes or shear transformation zones, and the concentration of such defects is small, only of the order of 1%. However, the recent results compel us to revise this view. Through molecular dynamics simulation it has been shown that mechanical failure is the stress-induced glass transition. According to our theory the concentration of the liquid-like sites (defects) is well over 20% at the glass transition. We suggest that the defect concentration in metallic glasses is actually very high, and percolation of such defects causes atomic avalanche and mechanical failure. In this article we discuss the glass transition, mechanical failure and viscosity from such a point of view.

Unusual metal-insulator transition in disordered ferromagnetic films

International Nuclear Information System (INIS)

Muttalib, K.A.; Wölfle, P.; Misra, R.; Hebard, A.F.

2012-01-01

We present a theoretical interpretation of recent data on the conductance near and farther away from the metal-insulator transition in thin ferromagnetic Gd films of thickness b≈2-10 nm. For increasing sheet resistances a dimensional crossover takes place from d=2 to d=3 dimensions, since the large phase relaxation rate caused by scattering of quasiparticles off spin wave excitations renders the dephasing length L φ ≲b at strong disorder. The conductivity data in the various regimes obey fractional power-law or logarithmic temperature dependence. One observes weak localization and interaction induced corrections at weaker disorder. At strong disorder, near the metal-insulator transition, the data show scaling and collapse onto two scaling curves for the metallic and insulating regimes. We interpret this unusual behavior as proof of two distinctly different correlation length exponents on both sides of the transition.

Ordering phenomena in transition-metal-oxide heterostructures

Energy Technology Data Exchange (ETDEWEB)

Frano Pereira, Alex Manuel

2014-01-27

This doctoral work presents a study of ordered ground states of transition metal oxide compounds and multilayers using resonant elastic soft x-ray scattering. The technique has developed over the last decades and become especially useful when sample sizes are limited like the case of nanometer-scale films and superlattices. By scattering with photon energies on resonance with the element's electronic transitions, it is an element-specific, sensitive tool providing a combination of spectroscopic and spatial information. The thesis is divided into two central topics. The first part focuses on the investigation of perovskite-type, rare-earth nickelate heterostructures. X-rays tuned to the Ni L{sub 3}-edge were used to unveil unprecedented diffraction evidence of long range magnetic order in LaNiO{sub 3}-RXO{sub 3} (RXO{sub 3} = LaAlO{sub 3}, DyScO{sub 3}) superlattices. We report on the appearance of magnetic order in such systems with a propagation vector of Q{sub SDW} = ((1)/(4),(1)/(4),l) in pseudocubic notation, similar to bulk rare earth nickelates with R ≠ La. With LaNiO{sub 3} being paramagnetic in its bulk form, the magnetic Bragg peak is only present in superlattices where the thickness of the LaNiO{sub 3} layers approaches the 2-dimensional limit. Besides the thickness dependence, the magnetic order was probed on samples grown on varying strain-inducing substrates. Azimuthal scans around Q{sub SDW} were done to determine the orientation of the spin spiral under these different conditions. We will explain how the reorientation of the spins can be understood by the magneto-crystalline anisotropy which is determined by the relative occupation of the Ni d-orbitals via spin-orbit coupling. First steps towards control of the spin spiral's orientation will be outlined, and along with the high remanent conductivity found in the magnetic spiral state, an outlook for metallic antiferromagnetic spintronics will be discussed. The second part of this thesis

Tunable metal-insulator transitions in bilayer graphene by thermal annealing

OpenAIRE

Kalon, Gopinadhan; Shin, Young Jun; Yang, Hyunsoo

2012-01-01

Tunable and highly reproducible metal-insulator transitions have been observed in bilayer graphene upon thermal annealing at 400 K under high vacuum conditions. Before annealing, the sample is metallic in the whole temperature regime of study. Upon annealing, the conductivity changes from metallic to that of an insulator and the transition temperature is a function of annealing time. The pristine metallic state can be reinstated by exposing to air thereby inducing changes in the electronic pr...

The effects of refraction on transit transmission spectroscopy: application to Earth-like exoplanets

Energy Technology Data Exchange (ETDEWEB)

Misra, Amit; Meadows, Victoria [Astronomy Department, University of Washington, Box 351580, Seattle, WA 98195 (United States); Crisp, Dave, E-mail: amit0@astro.washington.edu [NAI Virtual Planetary Laboratory, Seattle, WA (United States)

2014-09-01

We quantify the effects of refraction in transit transmission spectroscopy on spectral absorption features and on temporal variations that could be used to obtain altitude-dependent spectra for planets orbiting stars of different stellar types. We validate our model against altitude-dependent transmission spectra of the Earth from ATMOS and against lunar eclipse spectra from Pallé et al. We perform detectability studies to show the potential effects of refraction on hypothetical observations of Earth analogs with the James Webb Space Telescope NIRSPEC. Due to refraction, there will be a maximum tangent pressure level that can be probed during transit for each given planet-star system. We show that because of refraction, for an Earth-analog planet orbiting in the habitable zone of a Sun-like star only the top 0.3 bars of the atmosphere can be probed, leading to a decrease in the signal-to-noise ratio (S/N) of absorption features by 60%, while for an Earth-analog planet orbiting in the habitable zone of an M5V star it is possible to probe almost the entire atmosphere with minimal decreases in S/N. We also show that refraction can result in temporal variations in the transit transmission spectrum which may provide a way to obtain altitude-dependent spectra of exoplanet atmospheres. Additionally, the variations prior to ingress and subsequent to egress provide a way to probe pressures greater than the maximum tangent pressure that can be probed during transit. Therefore, probing the maximum range of atmospheric altitudes, and in particular the near-surface environment of an Earth-analog exoplanet, will require looking at out-of-transit refracted light in addition to the in-transit spectrum.

The effects of refraction on transit transmission spectroscopy: application to Earth-like exoplanets

International Nuclear Information System (INIS)

Misra, Amit; Meadows, Victoria; Crisp, Dave

2014-01-01

We quantify the effects of refraction in transit transmission spectroscopy on spectral absorption features and on temporal variations that could be used to obtain altitude-dependent spectra for planets orbiting stars of different stellar types. We validate our model against altitude-dependent transmission spectra of the Earth from ATMOS and against lunar eclipse spectra from Pallé et al. We perform detectability studies to show the potential effects of refraction on hypothetical observations of Earth analogs with the James Webb Space Telescope NIRSPEC. Due to refraction, there will be a maximum tangent pressure level that can be probed during transit for each given planet-star system. We show that because of refraction, for an Earth-analog planet orbiting in the habitable zone of a Sun-like star only the top 0.3 bars of the atmosphere can be probed, leading to a decrease in the signal-to-noise ratio (S/N) of absorption features by 60%, while for an Earth-analog planet orbiting in the habitable zone of an M5V star it is possible to probe almost the entire atmosphere with minimal decreases in S/N. We also show that refraction can result in temporal variations in the transit transmission spectrum which may provide a way to obtain altitude-dependent spectra of exoplanet atmospheres. Additionally, the variations prior to ingress and subsequent to egress provide a way to probe pressures greater than the maximum tangent pressure that can be probed during transit. Therefore, probing the maximum range of atmospheric altitudes, and in particular the near-surface environment of an Earth-analog exoplanet, will require looking at out-of-transit refracted light in addition to the in-transit spectrum.

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...

[Non-empirical interatomic potentials for transition metals

International Nuclear Information System (INIS)

1993-01-01

The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials

Theory of quantum metal to superconductor transitions in highly conducting systems

Energy Technology Data Exchange (ETDEWEB)

Spivak, B.

2010-04-06

We derive the theory of the quantum (zero temperature) superconductor to metal transition in disordered materials when the resistance of the normal metal near criticality is small compared to the quantum of resistivity. This can occur most readily in situations in which 'Anderson's theorem' does not apply. We explicitly study the transition in superconductor-metal composites, in an swave superconducting film in the presence of a magnetic field, and in a low temperature disordered d-wave superconductor. Near the point of the transition, the distribution of the superconducting order parameter is highly inhomogeneous. To describe this situation we employ a procedure which is similar to that introduced by Mott for description of the temperature dependence of the variable range hopping conduction. As the system approaches the point of the transition from the metal to the superconductor, the conductivity of the system diverges, and the Wiedemann-Franz law is violated. In the case of d-wave (or other exotic) superconductors we predict the existence of (at least) two sequential transitions as a function of increasing disorder: a d-wave to s-wave, and then an s-wave to metal transition.

On the thermodynamics of phase transitions in metal hydrides

Science.gov (United States)

di 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 TiH x , 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.

A Simple, General Synthetic Route toward Nanoscale Transition Metal Borides.

Science.gov (United States)

Jothi, Palani R; Yubuta, Kunio; Fokwa, Boniface P T

2018-04-01

Most nanomaterials, such as transition metal carbides, phosphides, nitrides, chalcogenides, etc., have been extensively studied for their various properties in recent years. The similarly attractive transition metal borides, on the contrary, have seen little interest from the materials science community, mainly because nanomaterials are notoriously difficult to synthesize. Herein, a simple, general synthetic method toward crystalline transition metal boride nanomaterials is proposed. This new method takes advantage of the redox chemistry of Sn/SnCl 2 , the volatility and recrystallization of SnCl 2 at the synthesis conditions, as well as the immiscibility of tin with boron, to produce crystalline phases of 3d, 4d, and 5d transition metal nanoborides with different morphologies (nanorods, nanosheets, nanoprisms, nanoplates, nanoparticles, etc.). Importantly, this method allows flexibility in the choice of the transition metal, as well as the ability to target several compositions within the same binary phase diagram (e.g., Mo 2 B, α-MoB, MoB 2 , Mo 2 B 4 ). The simplicity and wide applicability of the method should enable the fulfillment of the great potential of this understudied class of materials, which show a variety of excellent chemical, electrochemical, and physical properties at the microscale. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hot carrier dynamics in plasmonic transition metal nitrides

Science.gov (United States)

Habib, Adela; Florio, Fred; Sundararaman, Ravishankar

2018-06-01

Extraction of non-equilibrium hot carriers generated by plasmon decay in metallic nano-structures is an increasingly exciting prospect for utilizing plasmonic losses, but the search for optimum plasmonic materials with long-lived carriers is ongoing. Transition metal nitrides are an exciting class of new plasmonic materials with superior thermal and mechanical properties compared to conventional noble metals, but their suitability for plasmonic hot carrier applications remains unknown. Here, we present fully first principles calculations of the plasmonic response, hot carrier generation and subsequent thermalization of all group IV, V and VI transition metal nitrides, fully accounting for direct and phonon-assisted transitions as well as electron–electron and electron–phonon scattering. We find the largest frequency ranges for plasmonic response in ZrN, HfN and WN, between those of gold and silver, while we predict strongest absorption in the visible spectrum for the VN, NbN and TaN. Hot carrier generation is dominated by direct transitions for most of the relevant energy range in all these nitrides, while phonon-assisted processes dominate only below 1 eV plasmon energies primarily for the group IV nitrides. Finally, we predict the maximum hot carrier lifetimes to be around 10 fs for group IV and VI nitrides, a factor of 3–4 smaller than noble metals, due to strong electron–phonon scattering. However, we find longer carrier lifetimes for group V nitrides, comparable to silver for NbN and TaN, while exceeding 100 fs (twice that of silver) for VN, making them promising candidates for efficient hot carrier extraction.

Probable metal-insulator transition in Ag{sub 4}SSe

Energy Technology Data Exchange (ETDEWEB)

Drebushchak, V.A., E-mail: dva@igm.nsc.ru [V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, Pr. Ac. Koptyuga 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Ul. Pirogova 2, Novosibirsk 630090 (Russian Federation); Pal’yanova, G.A.; Seryotkin, Yu.V. [V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, Pr. Ac. Koptyuga 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Ul. Pirogova 2, Novosibirsk 630090 (Russian Federation); Drebushchak, T.N. [Novosibirsk State University, Ul. Pirogova 2, Novosibirsk 630090 (Russian Federation); Institute of Solid State Chemistry and Mechanochemistry, SB RAS, Ul. Kutateladze 18, Novosibirsk 630128 (Russian Federation)

2015-02-15

Highlights: • New phase transition in Ag{sub 4}SSe was discovered with scanning calorimetry and supported with X-ray powder diffraction. • The thermal effect relates to the anomaly in electrical and thermal conductivity of Ag{sub 4}SSe. • Similar thermal and electrical effects in K{sub 3}Cu{sub 8}S{sub 6} are explained with the metal-insulator transition. - Abstract: New phase transition (285 K) in low-temperature monoclinic Ag{sub 4}SSe was found out below the α-β transition (358 K) after the measurements with differential scanning calorimetry. The transition reveals significant hysteresis (over 30 K). X-ray powder diffraction shows that the superlattice with doubled a and b parameters of the unit cell exists below the new transition point. The signs of this new phase transition can be found in thermal and electrical conductivity of Ag{sub 4}SSe published in literature. Elusive phase transition in Ag{sub 2}Se shows similar properties. The new transition is likely related to the metal-insulator type transition, like K{sub 3}Cu{sub 8}S{sub 6}.

Transition metal carbide nanocomposite and amorphous thin films

OpenAIRE

Tengstrand, Olof

2014-01-01

This thesis explores thin films of binary and ternary transition metal carbides, in the Nb-C, Ti-Si-C, Nb-Si-C, Zr-Si-C, and Nb-Ge-C systems. The electrical and mechanical properties of these systems are affected by their structure and here both nanocomposite and amorphous thin films are thus investigated. By appropriate choice of transition metal and composition the films can be designed to be multifunctional with a combination of properties, such as low electric resistivity, low contact res...

Synthesis and structure of alkaline earth and rare earth metal doped C70

International Nuclear Information System (INIS)

Takenobu, Taishi; Iwasa, Yoshihiro; Ito, Takayoshi; Mitani, Tadaoki

2001-01-01

We have investigated the structure sequence of alkaline earth (A=Ba, Sr) and rare earth metal (R=Eu) doped C 70 binary system. X-ray diffraction measurements revealed that there exist at least four stable phases at x=3, 4, 6, and 9 in A x C 70 and two stable phases at x=3, and 9 in R x C 70 . Among them, structural models are presented for Ba 4 C 70 , Sr 3 C 70 , and Eu 3 C 70 . Ba 4 C 70 takes an analogous structure to orthorhombic Ba 4 C 60 . Sr 3 C 70 and Eu 3 C 70 have monoclinic cell and their diffraction patterns are quite similar to that of Sm 3 C 70 , which involves a unique C 70 -metal-C 70 dimer structure. Preliminary results of Raman spectroscopy and magnetization measurement suggest the highly reduction state for A 9 C 70 and ferromagnetic interaction for Eu x C 70

Superconductivity in ternary rare earth transition metal silicides and germanides with the Sc5Co4Si10-type structure

International Nuclear Information System (INIS)

Berg, L.S.

1986-01-01

A systematic study of the superconducting and normal state properties of some ternary rare earth transition metal silicides and germanides of the Sc 5 Co 4 Si 10 0-type is reported. Low temperature heat capacity measurements indicate the presence of a complicated phonon density of states in these structurally complex compounds. A better description of the phonon spectrum of the high T/sub c/ materials Sc 5 Rh 4 Si 10 , Sc 5 Ir 4 Si 10 , and Y 5 Os 4 Ge 10 , given by a model proposed by Junod et al., is presented and discussed. The large values of ΔC/γ/sub n/T/sub c/ and the electron-phonon coupling constant for these high T/sub c/ compounds indicate that they are strong-coupled superconductors. Relative to other ternary superconductors, many of these materials have large Debye temperatures. DC electrical resistivity measurements on these compounds show resistivity behavior deviating from those exhibited by simple metals. The rho(T) data for Y 5 Ir 4 Si 10 , Lu 5 Ir 4 Si 10 , and Y 5 Os 4 Ge 10 , indicate the presence of anomalies. Static molar magnetic susceptibility measurements performed on these compounds indicate (1) a small effective magnetic moment of 0.26μ/sub B/ on the Co atom and (2) anomalous behaviors in the Lu 5 Rh 4 Si 10 , Lu 5 Ir 4 Si 10 , Y 5 Ir 4 Si 10 , Lu 5 Ir 4 Ge 10 , and Y 5 Rh 4 Ge 10 data. Lastly, upper critical magnetic field measurements were performed on Sc 5 Co 4 Si 10 , Sc 5 Rh 4 Si 10 , Sc 5 Ir 4 Si 10 , Lu 5 Rh 4 Si 10 , Lu 5 Ir 4 Si 10 , and Y 5 Os 4 Ge 10

Hydrogen and dihydrogen bonding of transition metal hydrides

Science.gov (United States)

Jacobsen, Heiko

2008-04-01

Intermolecular interactions between a prototypical transition metal hydride WH(CO) 2NO(PH 3) 2 and a small proton donor H 2O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H⋯H bond of transition metal hydrides contains both covalent and electrostatic contributions.

Hydrogen and dihydrogen bonding of transition metal hydrides

International Nuclear Information System (INIS)

Jacobsen, Heiko

2008-01-01

Intermolecular interactions between a prototypical transition metal hydride WH(CO) 2 NO(PH 3 ) 2 and a small proton donor H 2 O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H...H bond of transition metal hydrides contains both covalent and electrostatic contributions

The phosphorus and the transition metals chemistry

International Nuclear Information System (INIS)

Mathey, F.

1988-01-01

The 1988 progress report, concerning the Polytechnic School unit (France), which studies the phosphorus and the transition metals chemistry, is presented. The laboratory activities are related to the following topics: the phosporus heterocyclic chemistry, the phosphorus-carbon double bonds chemistry, the new transition metals phosphorus compounds, the phosphonates and their uses. Some practical applications of homogeneous catalysis and new materials synthesis are investigated. The main results obtained are: the discovery of the tetra-phosphafulvalenes, the utilization of a new synthesis method of the phosphorus-carbon double bonds and the stabilization of the α-phosphonyled carbanions by the lithium diisopropylamidourea. The papers, the congress communications and the thesis are also shown [fr

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

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...

The model of metal-insulator phase transition in vanadium oxide

International Nuclear Information System (INIS)

Vikhnin, V.S.; Lysenko, S.; Rua, A.; Fernandez, F.; Liu, H.

2005-01-01

Thermally induced metal-insulator phase transitions (PT) in VO 2 thin films are studied theoretically and experimentally. The hysteresis phenomena in the region of the transition for different type thin films were investigated. The phenomenological model of the PT is suggested. The charge transfer-lattice instability in VO 2 metallic phase is considered as basis of the first order metal-insulator PT in VO 2 . The charge transfer is treated as an order parameter

Separation of alkali and alkaline earth metals by polyethers using extraction chromatography

International Nuclear Information System (INIS)

Smulek, W.; Lada, W.A.

1979-01-01

The separation of alkali and alkaline earth metals by means of an acyclic polyether, 1,13-bis(8-chinolinyl)-1, 4, 7, 10, 13-pentaoxatridecane (CPOD), and cyclic polyethers, benzo-15-crown-5 (BC), dibenzo-18-crown-6 (DBC) and dicyclohexyl-18-crown-6 (DCHC), using extraction chromatography has been studied. The alkali metals can be effectively separated using SCN - as the accompanying ion. For alkaline earth metals, the best results were obtained with ClO 4 - ions. Different elution sequences for these groups were observed using chloroform and/meen=/ sitylene as diluents for the polyethers. (author)

Development of electrolytic process in molten salt media for light rare-earth metals production. The metallic cerium electrodeposition

International Nuclear Information System (INIS)

Restivo, T.A.G.

1994-01-01

The development of molten salt process and the respective equipment aiming rare-earth metals recovery was described. In the present case, the liquid cerium metal electrodeposition in a molten electrolytes of cerium chloride and an equimolar mixture of sodium and potassium chlorides in temperatures near 800 C was studied. Due the high chemical reactivity of the rare-earth metals in the liquid state and their molten halides, an electrolytic cell was constructed with controlled atmosphere, graphite crucibles and anodes and a tungsten cathode. The electrolytic process variables and characteristics were evaluated upon the current efficiency and metallic product purity. Based on this evaluations, were suggested some alterations on the electrolytic reactor design and upon the process parameters. (author). 90 refs, 37 figs, 20 tabs

Tetracyanidoborates with triply charged rare earth metal cations and their optical properties

International Nuclear Information System (INIS)

Hackbarth, Liisa

2015-01-01

The aim of this thesis is the description of the synthesis and characterization of a new group of tetracyanidoborates: tetracyanidoborates with trivalent rare earth metal cations. Their optical properties in the ultraviolet and visible range are also discussed. Common synthetic routes for tetracyanidoborates are adapted and applied to the preparation of the rare earth tetracyanidoborate hydrates. They are accessible with high yields and high purity through a reaction between the tetracyanidoboronic acid and rare earth hydroxides. It is shown that the rare earth tetracyanidoborates form isostructural groups, like the [LRE(H_2O)_5][B(CN)_4]_3.0.5 H_2O, where LRE"3"+ is La, Ce, Pr, Nd, Sm, Eu and Gd, the [HRE(H_2O)_7][B(CN)_4]_3 and the [HRE(H_2O)_8][B(CN)_4]_3.3 H_2O, where HRE"3"+ is Tb, Dy, Ho, Er, Tm, Yb, Lu and Y. Furthermore, the coordination number 9 is noticed to be common among the light rare earth cations, whereas the minor coordination number 8 is prevalent for the heavy rare earth cations in their tetracyanidoborates. This different construction of the coordination spheres between light and heavy rare earth cations leads to different structures depending on the energetic efficiency of the structural arrangement. Generally, the rare earth tetracyanidoborate hydrates are found to crystallize in the monoclinic crystal system. Moreover, other different crystal structures are observed depending on the crystallization temperature and the type of coordinated ligands and co-crystallized solvent molecules. The tetracyanidoborate hydrates with triply charged rare earth cations are characterized comprehensively by X-ray diffraction, vibrational spectroscopy, NMR-spectroscopy as well as by thermal analysis. Furthermore, the optical properties of some dehydrated rare earth tetracyanidoborates are investigated by UV-spectroscopy and luminescence measurements. The results of the optical measurements indicate that the tetracyanidoborates with rare earth metal cations

Vacancies in transition metals

International Nuclear Information System (INIS)

Allan, G.; Lannoo, M.

1976-01-01

A calculation of the formation energy and volume for a vacancy in transition metals is described. A tight-binding scheme is used for the d band and a Born-Mayer type potential to account for the repulsive part of the energy at small distances. The results show that the relaxation energy is small in all cases, less than 0.1 eV. This seems to be coherent with the good agreement obtained for the theoretical and experimental values of the formation energy Esub(F)sup(V) of the vacancy, without including relaxation. The center of the transitional series is found to give a contraction (Formation volume of order -0.4 at.vol.) whereas the edges are found to produce dilations. (author)

Rare metal and rare earth pegmatites of Western India

International Nuclear Information System (INIS)

Maithani, P.B.; Nagar, R.K.

1999-01-01

Rajasthan Mica Belt in western India is one of the three major mica-producing Proterozoic pegmatite belts of India, the others being in Bihar and Andhra Pradesh. The pegmatites of these mica belts, in general, are associated with the rare metal (RM) and rare earth element (REE)-bearing minerals like columbite-tantalite, beryl, lepidolite and other multiple oxides. RM-REE pegmatites of Gujarat are devoid of commercially workable mica. These pegmatites are geologically characterised in this paper, based on their association with granite plutons geochemistry, and RM and REE potential. In addition to RM and RE-bearing pegmatites, granites of the Umedpur area, Gujarat also show anomalous concentration (0.97 wt%) of rare metals (6431 ppm Nb, 1266 ppm Ta, 454 ppm Sn, 173 ppm W), (1098 ppm Ce 1.36% Y 2 O 3 ) rare earths, and uranium (0.40% eU 3 O 8 ). Eluvial concentrations in the soil and panned concentrate (0.04-0.28 wt%) analysed up to 7.4%Nb 2 O 5 , 836 ppm Ta, and 1.31% Y. Discrete columbite-tantalite and betafite have been identified in these concentrates in addition to other minerals like zircon, rutile, sphene and xenotime. This area with discrete RM R EE mineral phases could be significant as a non-pegmatite source for rare metal and rare earths. (author)

The 1s x-ray absorption pre-edge structures in transition metal oxides

NARCIS (Netherlands)

de Groot, Frank|info:eu-repo/dai/nl/08747610X; Vanko, Gyoergy; Glatzel, Pieter

2009-01-01

We develop a general procedure to analyse the pre-edges in 1s x-ray absorption near edge structure (XANES) of transition metal oxides and coordination complexes. Transition metal coordination complexes can be described from a local model with one metal ion. The 1s 3d quadrupole transitions are

Rational Design of Two-Dimensional Metallic and Semiconducting Spintronic Materials Based on Ordered Double-Transition-Metal MXenes

KAUST Repository

Dong, Liang; Kumar, Hemant; Anasori, Babak; Gogotsi, Yury; Shenoy, Vivek B.

2016-01-01

double-transition-metal MXene structures to achieve such a goal. On the basis of the analysis of electron filling in transition-metal cations and first-principles simulations, we demonstrate robust ferromagnetism in Ti2MnC2Tx monolayers regardless

Dependence of ultrasound attenuation in rare earth metals on ratio of grain size and wavelength

International Nuclear Information System (INIS)

Kanevskij, I.N.; Nisnevich, M.M.; Spasskaya, A.A.; Kaz'mina, V.I.

1978-01-01

Results of investigation of dependences of ultrasound attenuation coefficient α on the ratio of grain average size D and wavelength lambda are presented. The investigations were carried out on rare earth metal samples produced by arc remelting in a vacuum furnace. It is shown that the way of α dependence curves of D/lambda for each of the rare earth metal is determined only by the D. This fact permits to use ultrasound measurement for control average diameter of the rare earth metal grain

Analogy of the Coordination Chemistry of Alkaline Earth Metal and Lanthanide Ln²⁺ Ions: The Isostructural Zoo of Mixed Metal Cages [IM(OtBu)₄{Li(thf)}₄(OH)] (M=Ca, Sr, Ba, Eu), [MM′₆(OPh)₈(thf)₆] (M=Ca, Sr, Ba, Sm, Eu, M′=Li, Na), and their Derivatives with 1,2-Dimethoxyethane

OpenAIRE

Maudez, William; Meuwly, Markus; Fromm, Katharina M.

2008-01-01

As previously shown, alkali and alkaline earth metal iodides in nonaqueous, aprotic solvents behave like transition metal halides, forming cis- and trans-dihalides with various neutral O-donor ligands. These compounds can be used as precursors for the synthesis of new mixed alkali/alkaline earth metal aggregates. We show here that Ln²⁺ ions form isostructural cluster compounds. Thus, with LiOtBu, 50 % of the initial iodide can be replaced in MI₂, M=Ca, Sr, Ba, Eu, to generate the mixed-metal ...

Catalytic olefin polymerization with early transition metal compounds

NARCIS (Netherlands)

Eshuis, Johan Jan Willem

1991-01-01

The catalysis of organic reactions by soluble metal complexes has become a major tool in synthesis, both in the laboratory and in the chemical industry. Processes catalyzed by transition metal complexes include carbonylation, olefin polymerization, olefin addition, olefin oxidation and alkane and

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...

Electronic structure, bonding and chemisorption in metallic hydrides

International Nuclear Information System (INIS)

Ward, J.W.

1980-01-01

Problems that can arise during the cycling steps for a hydride storage system usually involve events at surfaces. Chemisorption and reaction processes can be affected by small amounts of contaminants that may act as catalytic poisons. The nature of the poisoning process can vary greatly for the different metals and alloys that form hydrides. A unifying concept is offered, which satisfactorily correlates many of the properties of transition-metal, rare-earth and actinide hydrides. The metallic hydrides can be differentiated on the basis of electronegativity, metallic radius (valence) and electronic structure. For those systems where there are d (transition metals) or f (early actinides) electrons near the Fermi level a broad range of chemical and catalytic behaviors are found, depending on bandwidth and energy. The more electropositive metals (rare-earths, actinides, transition metals with d > 5) dissolve hydrogen and form hydrides by an electronically somewhat different process, and as a class tend to adsorb electrophobic molecules. The net charge-transfer in either situation is subtle; however, the small differences are responsible for many of the observed structural, chemical, and catalytic properties in these hydride systems

Corrosion resistance of chromium-nickel steel containing rare earths

International Nuclear Information System (INIS)

Asatiani, G.N.; Mandzhgaladze, S.N.; Tavadze, L.F.; Chuvatina, S.N.; Saginadze, D.I.

1983-01-01

Effect of additional out-of-furnace treatment with complex alloy (foundry alloy) calcite-silicon-magnesium-rare earth metal on corrosion resistance of the 03Kh18N20M3D3C3B steel has been studied. It is shown that introduction of low additions of rare earths improves its corrosion resistance improves its corrosion resistance in agressive media (in 70% - sulfuric acid) in the range of transition from active to passive state. Effect of additional introduction of rare earth metals is not considerable, if potential of steel corrosion is in the range of stable passive state (32% - sulfuric acid). Additional out-of-furnace treatment with complex foundry alloy, containing rare earth metals, provides a possibility to use a steel with a lower content of Cr, Ni, Mo, than in conventional acid-resistant steels in highly agressive media

Theoretical studies of transition metal complexes with nitriles and isocyanides

International Nuclear Information System (INIS)

Kuznetsov, Maksim L

2002-01-01

Theoretical studies of transition metal complexes with nitriles and isocyanides are reviewed. The electronic structures and the nature of coordination bonds in these complexes are discussed. The correlation between the electronic structures of transition metal complexes with nitriles and isocyanides and their structural properties, spectroscopic characteristics, and reactivities are considered. The bibliography includes 121 references.

One-Electron Theory of Metals. Cohesive and Structural Properties

DEFF Research Database (Denmark)

Skriver, Hans Lomholt

The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

When VSEPR fails: experimental and theoretical investigations of the behavior of alkaline-earth-metal acetylides.

Science.gov (United States)

Guino-o, Marites A; Alexander, Jacob S; McKee, Michael L; Hope, Håkon; Englich, Ulrich B; Ruhlandt-Senge, Karin

2009-11-09

The synthesis, structural, and spectral characterization as well as a theoretical study of a family of alkaline-earth-metal acetylides provides insights into synthetic access and the structural and bonding characteristics of this group of highly reactive compounds. Based on our earlier communication that reported unusual geometry for a family of triphenylsilyl-substituted alkaline-earth-metal acetylides, we herein present our studies on an expanded family of target derivatives, providing experimental and theoretical data to offer new insights into the intensively debated theme of structural chemistry in heavy alkaline-earth-metal chemistry.

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....

Random magnetism in amorphous rare-earth alloys (invited)

Science.gov (United States)

Sellmyer, D. J.; Nafis, S.

1985-04-01

Several aspects of the magnetic transitions seen in rare-earth metallic glasses are discussed, particularly with reference to recent theoretical work. These include: (a) apparent double transitions observed in Gd glasses where exchange fluctuations are important, (b) evidence for a correlated speromagnetic state recently predicted by Chudnovsky and Serota, and (c) the analysis of a Tb glass with strong random anisotropy in terms of an Ising-type spin-glass transition.

The Importance of Transition Metals in the Expanding Network of Microbial Metabolism in the Archean Eon

Science.gov (United States)

Moore, E. K.; Jelen, B. I.; Giovannelli, D.; Prabhu, A.; Raanan, H.; Falkowski, P. G.

2017-12-01

Deep time changes in Earth surface redox conditions, particularly due to global oxygenation, has impacted the availability of different metals and substrates that are central in biology. Oxidoreductase proteins are molecular nanomachines responsible for all biological electron transfer processes across the tree of life. These enzymes largely contain transition metals in their active sites. Microbial metabolic pathways form a global network of electron transfer, which expanded throughout the Archean eon. Older metabolisms (sulfur reduction, methanogenesis, anoxygenic photosynthesis) accessed negative redox potentials, while later evolving metabolisms (oxygenic photosynthesis, nitrification/denitrification, aerobic respiration) accessed positive redox potentials. The incorporation of different transition metals facilitated biological innovation and the expansion of the network of microbial metabolism. Network analysis was used to examine the connections between microbial taxa, metabolic pathways, crucial metallocofactors, and substrates in deep time by incorporating biosignatures preserved in the geologic record. Nitrogen fixation and aerobic respiration have the highest level of betweenness among metabolisms in the network, indicating that the oldest metabolisms are not the most central. Fe has by far the highest betweenness among metals. Clustering analysis largely separates High Metal Bacteria (HMB), Low Metal Bacteria (LMB), and Archaea showing that simple un-weighted links between taxa, metabolism, and metals have phylogenetic relevance. On average HMB have the highest betweenness among taxa, followed by Archaea and LMB. There is a correlation between the number of metallocofactors and metabolic pathways in representative bacterial taxa, but Archaea do not follow this trend. In many cases older and more recently evolved metabolisms were clustered together supporting previous findings that proliferation of metabolic pathways is not necessarily chronological.

Hydrogen and dihydrogen bonding of transition metal hydrides

Energy Technology Data Exchange (ETDEWEB)

Jacobsen, Heiko [KemKom, Libellenweg 2, 25917 Leck, Nordfriesland (Germany)], E-mail: jacobsen@kemkom.com

2008-04-03

Intermolecular interactions between a prototypical transition metal hydride WH(CO){sub 2}NO(PH{sub 3}){sub 2} and a small proton donor H{sub 2}O have been studied using DFT methodology. The hydride, nitrosyl and carbonyl ligand have been considered as site of protonation. Further, DFT-D calculations in which empirical corrections for the dispersion energy are included, have been carried out. A variety of pure and hybrid density functionals (BP86, PW91, PBE, BLYP, OLYP, B3LYP, B1PW91, PBE0, X3LYP) have been considered, and our calculations indicate the PBE functional and its hybrid variation are well suited for the calculation of transition metal hydride hydrogen and dihydrogen bonding. Dispersive interactions make up for a sizeable portion of the intermolecular interaction, and amount to 20-30% of the bond energy and to 30-40% of the bond enthalpy. An energy decomposition analysis reveals that the H...H bond of transition metal hydrides contains both covalent and electrostatic contributions.

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.

Structural variations in layered alkaline earth metal cyclohexyl ...

Indian Academy of Sciences (India)

Administrator

because of the entrance of the guest molecules between the layers, there will be a change in the interlayer distance (Alberti 1978). Although M(IV) organo-phos- phonates are well documented, the chemistry of M(II) organophosphonates especially the alkaline earth metal organophosphonates has been explored marginally ...

Study of transition metal oxides by photoelectron spectroscopy

International Nuclear Information System (INIS)

Rao, C.N.R.; Sarma, D.D.; Vasudevan, S.; Hegde, M.S.

1979-01-01

Systematics in the X-ray photoelectron spectra (X.p.e.s.) of Ti, V, Cr, Mn and Nb oxides with the metal ion in different oxidation states as well as of related series of mono-, sesqui- and di-oxides of the first row of transition metals have been investigated in detail. Core level binding energies, spin-orbit splittings and exchange splittings are found to exhibit interesting variations with the oxidation state of the metal or the nuclear charge. The 3d binding energies of the monoxides show a proportionality to Goodenough's (R - RC). Other aspects of interest in the study are the satellite structure and final state effects in the X.p.e.s. of the oxides, and identification of different valence states in oxides of the general formulae Mn02n-1 and M304. The nature of changes in the 3d bands of oxides undergoing metal-insulator transitions is also indicated. (author)

Coprecipitation of rare earths in systems of three heterovalent ions with sulfates of alkali and alkaline-earth metals

International Nuclear Information System (INIS)

Bobrik, V.M.

1977-01-01

Co-precipitation of rare earth elements (REE) in milligram amounts (3x10 -3 -3x10 -1 M) with alkali earth (AEE) sulfates in presence of alkali metal ions has been studied, the AEE:REE ratios between the co-precipitator and a REE (up to 50:1) the latter can be co-precipitated quantitatively in presence of corresponding alkali metals linked with the AEE in the Periodic table by a diagonal, i.e. in presence of sodium in co-precipitation with calcium sulfate, potassium with strontium sulfate and rubidium with barium sulfate. Co-precipitation with sulfates of sodium and calcium occurs at temperatures above 85 deg C and presumably involves calcium semihydrate. In presence of an alkali metal REE co-precipitation with AEE becomes isomorphic, i.e. at different AEE:REE ratios the co-precipitation coefficient remains constant. In presence of corresponding alkali metals the decrease in effectiveness of co-precipitation with AEE in the La-Lu series is more pronounced

Environmental Defects And Economic Impact On Global Market Of Rare Earth Metals

Science.gov (United States)

Charalampides, G.; Vatalis, K.; Karayannis, V.; Baklavaridis, A.

2016-11-01

Rare earth elements include the 14 lanthanides as well as lanthanium and often yttrium. Actually, most of them are not very rare and occur widely dispersed in a variety of rocks. Rare earth metals are vital to some of the world's faster growing industries: catalysts, Nd-magnets, ceramics, glass, metallurgy, battery alloys, electronics and phosphors. Worldwide, the main countries for distribution of rare earths deposits include China, USA, Russia, Brasil, India, Australia, Greenland and Malaysia. The mining and processing of rare earth metals usually result in significant environmental defects. Many deposits are associated with high concentrations of radioactive elements such as uranium and thorium, which requires separate treatment and disposal. The accumulation of rare earth elements in soils has occurred due to pollution caused by the exploitation of rare earth resources and the wide use of rare earths as fertilizers in agriculture. This accumulation has a toxic effect on the soil microfauna community. However, there are large differences in market prices due to the degree of purity determined by the specifications in the applications. The main focus of this article is to overview Rare Earth Metals’ overall impact on global economy and their environmental defects on soils during processing techniques and as they are used as fertilizers.

Selective extraction and recovery of rare earth metals from phosphor powders in waste fluorescent lamps using an ionic liquid system

International Nuclear Information System (INIS)

Yang, Fan; Kubota, Fukiko; Baba, Yuzo; Kamiya, Noriho; Goto, Masahiro

2013-01-01

Highlights: • Recycling of rare earth metals from fluorescent lamps was conducted by ionic liquid-mediated extraction. • Acid leaching from a waste phosphor powder was carried out using sulfuric and nitric acids. • An ionic liquid was used as extracting solvent for the rare earth metals. • Selective extraction of rare earth metals from leach solutions was attained. •The extracting ionic liquid phase was recyclable in the recovery process. -- Abstract: The recycling of rare earth metals from phosphor powders in waste fluorescent lamps by solvent extraction using ionic liquids was studied. Acid leaching of rare earth metals from the waste phosphor powder was examined first. Yttrium (Y) and europium (Eu) dissolved readily in the acid solution; however, the leaching of other rare earth metals required substantial energy input. Ionization of target rare earth metals from the waste phosphor powders into the leach solution was critical for their successful recovery. As a high temperature was required for the complete leaching of all rare earth metals, ionic liquids, for which vapor pressure is negligible, were used as an alternative extracting phase to the conventional organic diluent. An extractant, N, N-dioctyldiglycol amic acid (DODGAA), which was recently developed, showed a high affinity for rare earth metal ions in liquid–liquid extraction although a conventional commercial phosphonic extractant did not. An effective recovery of the rare earth metals, Y, Eu, La and Ce, from the metal impurities, Fe, Al and Zn, was achieved from the acidic leach solution of phosphor powders using an ionic liquid containing DODGAA as novel extractant system

Selective extraction and recovery of rare earth metals from phosphor powders in waste fluorescent lamps using an ionic liquid system

Energy Technology Data Exchange (ETDEWEB)

Yang, Fan; Kubota, Fukiko; Baba, Yuzo [Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Fukuoka 819-0395 (Japan); Kamiya, Noriho [Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Fukuoka 819-0395 (Japan); Center for Future Chemistry, Kyushu University, 744 Motooka, Fukuoka 819-0395 (Japan); Goto, Masahiro, E-mail: m-goto@mail.cstm.kyushu-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Fukuoka 819-0395 (Japan); Center for Future Chemistry, Kyushu University, 744 Motooka, Fukuoka 819-0395 (Japan)

2013-06-15

Highlights: • Recycling of rare earth metals from fluorescent lamps was conducted by ionic liquid-mediated extraction. • Acid leaching from a waste phosphor powder was carried out using sulfuric and nitric acids. • An ionic liquid was used as extracting solvent for the rare earth metals. • Selective extraction of rare earth metals from leach solutions was attained. •The extracting ionic liquid phase was recyclable in the recovery process. -- Abstract: The recycling of rare earth metals from phosphor powders in waste fluorescent lamps by solvent extraction using ionic liquids was studied. Acid leaching of rare earth metals from the waste phosphor powder was examined first. Yttrium (Y) and europium (Eu) dissolved readily in the acid solution; however, the leaching of other rare earth metals required substantial energy input. Ionization of target rare earth metals from the waste phosphor powders into the leach solution was critical for their successful recovery. As a high temperature was required for the complete leaching of all rare earth metals, ionic liquids, for which vapor pressure is negligible, were used as an alternative extracting phase to the conventional organic diluent. An extractant, N, N-dioctyldiglycol amic acid (DODGAA), which was recently developed, showed a high affinity for rare earth metal ions in liquid–liquid extraction although a conventional commercial phosphonic extractant did not. An effective recovery of the rare earth metals, Y, Eu, La and Ce, from the metal impurities, Fe, Al and Zn, was achieved from the acidic leach solution of phosphor powders using an ionic liquid containing DODGAA as novel extractant system.

Conductive transition metal oxide nanostructured electrochromic material and optical switching devices constructed thereof

Science.gov (United States)

Mattox, Tracy M.; Koo, Bonil; Garcia, Guillermo; Milliron, Delia J.; Trizio, Luca De; Dahlman, Clayton

2017-10-10

An electrochromic device includes a nanostructured transition metal oxide bronze layer that includes one or more transition metal oxide and one or more dopant, a solid state electrolyte, and a counter electrode. The nanostructured transition metal oxide bronze selectively modulates transmittance of near-infrared (NIR) spectrum and visible spectrum radiation as a function of an applied voltage to the device.

Tetracyanidoborates with triply charged rare earth metal cations and their optical properties

Energy Technology Data Exchange (ETDEWEB)

Hackbarth, Liisa

2015-11-24

The aim of this thesis is the description of the synthesis and characterization of a new group of tetracyanidoborates: tetracyanidoborates with trivalent rare earth metal cations. Their optical properties in the ultraviolet and visible range are also discussed. Common synthetic routes for tetracyanidoborates are adapted and applied to the preparation of the rare earth tetracyanidoborate hydrates. They are accessible with high yields and high purity through a reaction between the tetracyanidoboronic acid and rare earth hydroxides. It is shown that the rare earth tetracyanidoborates form isostructural groups, like the [LRE(H{sub 2}O){sub 5}][B(CN){sub 4}]{sub 3}.0.5 H{sub 2}O, where LRE{sup 3+} is La, Ce, Pr, Nd, Sm, Eu and Gd, the [HRE(H{sub 2}O){sub 7}][B(CN){sub 4}]{sub 3} and the [HRE(H{sub 2}O){sub 8}][B(CN){sub 4}]{sub 3}.3 H{sub 2}O, where HRE{sup 3+} is Tb, Dy, Ho, Er, Tm, Yb, Lu and Y. Furthermore, the coordination number 9 is noticed to be common among the light rare earth cations, whereas the minor coordination number 8 is prevalent for the heavy rare earth cations in their tetracyanidoborates. This different construction of the coordination spheres between light and heavy rare earth cations leads to different structures depending on the energetic efficiency of the structural arrangement. Generally, the rare earth tetracyanidoborate hydrates are found to crystallize in the monoclinic crystal system. Moreover, other different crystal structures are observed depending on the crystallization temperature and the type of coordinated ligands and co-crystallized solvent molecules. The tetracyanidoborate hydrates with triply charged rare earth cations are characterized comprehensively by X-ray diffraction, vibrational spectroscopy, NMR-spectroscopy as well as by thermal analysis. Furthermore, the optical properties of some dehydrated rare earth tetracyanidoborates are investigated by UV-spectroscopy and luminescence measurements. The results of the optical

Features of order-disorder phase transformation in nonstoichiometric transition metals carbides

International Nuclear Information System (INIS)

Emel'yanov, A.N.

1996-01-01

Measurements of temperature and electric conductivity of nonstoichiometric transition metals carbides TiC χ and NbC χ in the area of order-disorder phase transformation are carried out. There are certain peculiarities on the temperature and electric conductivity curves of the carbides, connected with the carbon sublattice disordering. On the basis of the anomalies observed on the curves of the temperature conductivity of nonstoichiometric carbides of transition metals above the temperature of the order-disorder transition the existence of the second structural transition is supposed

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.

Tethered Transition Metals Promoted Photocatalytic System for Efficient Hydrogen Evolutions

KAUST Repository

Takanabe, Kazuhiro; Isimjan, Tayirjan; Yu, Weili; Del Gobbo, Silvano; Xu, Wei

2015-01-01

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.

Recent advances in transition metal-catalyzed Csp2-monofluoro-, difluoro-, perfluoromethylation and trifluoromethylthiolation

Directory of Open Access Journals (Sweden)

Grégory Landelle

2013-11-01

Full Text Available In the last few years, transition metal-mediated reactions have joined the toolbox of chemists working in the field of fluorination for Life-Science oriented research. The successful execution of transition metal-catalyzed carbon–fluorine bond formation has become a landmark achievement in fluorine chemistry. This rapidly growing research field has been the subject of some excellent reviews. Our approach focuses exclusively on transition metal-catalyzed reactions that allow the introduction of –CFH2, –CF2H, –CnF2n+1 and –SCF3 groups onto sp² carbon atoms. Transformations are discussed according to the reaction-type and the metal employed. The review will not extend to conventional non-transition metal methods to these fluorinated groups.

Gaps and pseudogaps in perovskite rare earth nickelates

Directory of Open Access Journals (Sweden)

S. James Allen

2015-06-01

Full Text Available We report on tunneling measurements that reveal the evolution of the quasiparticle state density in two rare earth perovskite nickelates, NdNiO3 and LaNiO3, that are close to a bandwidth controlled metal to insulator transition. We measure the opening of a sharp gap of ∼30 meV in NdNiO3 in its insulating ground state. LaNiO3, which remains a correlated metal at all practical temperatures, exhibits a pseudogap of the same order. The results point to both types of gaps arising from a common origin, namely, a quantum critical point associated with the T = 0 K metal-insulator transition. The results support theoretical models of the quantum phase transition in terms of spin and charge instabilities of an itinerant Fermi surface.

Nonmetal-metal transition in metal–molten-salt solutions

NARCIS (Netherlands)

Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

1996-01-01

The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to study the nonmetal-metal transition in two different metal–molten-salt solutions, Kx(KCl)1-x and Nax(NaBr)1-x. As the excess metal concentration is increased the electronic density becomes

Alkaline-earth metal phenylphosphonates and their intercalation chemistry

Czech Academy of Sciences Publication Activity Database

Melánová, Klára; Beneš, L.; Svoboda, J.; Zima, Vítězslav; Pospíšil, M.; Kovář, P.

2018-01-01

Roč. 47, č. 9 (2018), s. 2867-2880 ISSN 1477-9226 R&D Projects: GA ČR(CZ) GA17-10639S Institutional support: RVO:61389013 Keywords : intercalation * layered compounds * alkaline-earth metal phenylphosphonates Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 4.029, year: 2016

Ab initio modelling of transition metals in diamond

International Nuclear Information System (INIS)

Watkins, M; Mainwood, A

2003-01-01

Transition metals (TM) from the first transition series are commonly used as solvent catalysts in the synthesis of diamond by high pressure, high temperature processes. Ab initio calculations on these metals, in finite clusters of tetrahedrally coordinated carbon, enable us to investigate trends in their stability and properties. By carrying out systematic studies of interstitial, substitutional and semi-vacancy TM defects, we show that the electronic structure of the TMs is complicated by the presence of 'dangling bonds' when the TM disrupts the crystal lattice: interstitial defects conform to the Ludwig-Woodbury (LW) model, whilst substitutional and semi-vacancy defects move from approximating the LW model early in the transition series to approaching the vacancy model for the heavier metals. Multi-configurational self-consistent field methods allow genuine many-electron states to be modelled; for neutral interstitial, and all substitutional TMs, the crystal fields are found to exceed the exchange energies in strength. Consequently, low spin states are found for these defects. We find substitutional defects to be the most stable, but that semi-vacancy TMs are very similar in energy to the substitutional defects late in the transition series; interstitial defects are only metastable in diamond. Given appropriate charge compensators neutral and positively charged interstitial TM defects were stable, while negatively charged species appeared to be strongly disfavoured

Chemoselective single-site Earth-abundant metal catalysts at metal–organic framework nodes

Energy Technology Data Exchange (ETDEWEB)

Manna, Kuntal; Ji, Pengfei; Lin, Zekai; Greene, Francis X.; Urban, Ania; Thacker, Nathan C.; Lin, Wenbin (UC)

2016-08-30

Earth-abundant metal catalysts are critically needed for sustainable chemical synthesis. Here we report a simple, cheap and effective strategy of producing novel earth-abundant metal catalysts at metal–organic framework (MOF) nodes for broad-scope organic transformations. The straightforward metalation of MOF secondary building units (SBUs) with cobalt and iron salts affords highly active and reusable single-site solid catalysts for a range of organic reactions, including chemoselective borylation, silylation and amination of benzylic C–H bonds, as well as hydrogenation and hydroboration of alkenes and ketones. Our structural, spectroscopic and kinetic studies suggest that chemoselective organic transformations occur on site-isolated, electron-deficient and coordinatively unsaturated metal centres at the SBUs via σ-bond metathesis pathways and as a result of the steric environment around the catalytic site. MOFs thus provide a novel platform for the development of highly active and affordable base metal catalysts for the sustainable synthesis of fine chemicals.

Half-metallic properties of the (1 1 0) surface of alkali earth metal monosilicides in the zinc blende phase

International Nuclear Information System (INIS)

Bialek, B; Lee, J I

2011-01-01

An all electron ab initio method was employed to study the electronic and magnetic properties of the (1 1 0) surface of alkaline-earth metal silicides: CaSi, SrSi and BaSi, in the zinc blende structure. The three surfaces are found to conserve the half-metallic properties of their bulk structures with a wide semiconducting energy gap in the spin-up channel. Half-metallic energy gap at the surfaces is small. In the CaSi surface it is of the order of k B T, which indicates that in the CaSi (1 1 0) a transition to a metallic state is possible due to temperature fluctuations. At the same time, the CaSi surface exhibits the strongest magnetic properties with 0.91 μ B magnetic moment on the Si atom in the topmost layer and 0.21 μ B magnetic moment on the Ca atom. In each of the three surfaces we observe a reduction of magnetic moments on the atoms in the subsurface layer and the enhancement of the magnetic moment on the atoms in the topmost layer, as compared with the properties of atoms in the bulk. An analysis of the calculated total and atom projected densities of states leads to a conclusion that the surface effects in the structures are short-range phenomena

Transition-metal impurities in semiconductors and heterojunction band lineups

Science.gov (United States)

Langer, Jerzy M.; Delerue, C.; Lannoo, M.; Heinrich, Helmut

1988-10-01

The validity of a recent proposal that transition-metal impurity levels in semiconductors may serve as a reference in band alignment in semiconductor heterojunctions is positively verified by using the most recent data on band offsets in the following lattice-matched heterojunctions: Ga1-xAlxAs/GaAs, In1-xGaxAsyP1-y/InP, In1-xGaxP/GaAs, and Cd1-xHgxTe/CdTe. The alignment procedure is justified theoretically by showing that transition-metal energy levels are effectively pinned to the average dangling-bond energy level, which serves as the reference level for the heterojunction band alignment. Experimental and theoretical arguments showing that an increasingly popular notion on transition-metal energy-level pinning to the vacuum level is unjustified and must be abandoned in favor of the internal-reference rule proposed recently [J. M. Langer and H. Heinrich, Phys. Rev. Lett. 55, 1414 (1985)] are presented.

Electronic and thermodynamic properties of transition metal elements and compounds

International Nuclear Information System (INIS)

Haeglund, J.

1993-01-01

This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

Rare earth elements and permanent magnets (invited)

Science.gov (United States)

Dent, Peter C.

2012-04-01

Rare earth (RE) magnets have become virtually indispensible in a wide variety of industries such as aerospace, automotive, electronics, medical, and military. RE elements are essential ingredients in these high performance magnets based on intermetallic compounds RECo5, RE2TM17 (TM: transition metal), and RE2TM14B. Rare earth magnets are known for their superior magnetic properties—high induction, and coercive force. These properties arise due to the extremely high magnetocrystalline anisotropy made possible by unique 3d-4f interactions between transition metals and rare earths. For more than 40 years, these magnets remain the number one choice in applications that require high magnetic fields in extreme operating conditions—high demagnetization forces and high temperature. EEC produces and specializes in RECo5 and RE2TM17 type sintered magnets. Samarium and gadolinium are key RE ingredients in the powder metallurgical magnet production processes which include melting, crushing, jet milling, pressing, sintering, and heat treating. The magnetic properties and applications of these magnets will be discussed. We will also briefly discuss the past, current, and future of the permanent magnet business. Currently, over 95% of all pure rare earth oxides are sourced from China, which currently controls the market. We will provide insights regarding current and potential new magnet technologies and designer choices, which may mitigate rare earth supply chain issues now and into the future.

Spin-Orbitronics at Transition Metal Interfaces

KAUST Repository

Manchon, Aurelien

2017-11-09

The presence of large spin–orbit interaction at transition metal interfaces enables the emergence of a variety of fascinating phenomena that have been at the forefront of spintronics research in the past 10 years. The objective of the present chapter is to offer a review of these various effects from a theoretical perspective, with a particular focus on spin transport, chiral magnetism, and their interplay. After a brief description of the orbital hybridization scheme at transition metal interfaces, we address the impact of spin–orbit coupling on the interfacial magnetic configuration, through the celebrated Dzyaloshinskii–Moriya interaction. We then discuss the physics of spin transport and subsequent torques occurring at these interfaces. We particularly address the spin Hall, spin swapping, and inverse spin-galvanic effects. Finally, the interplay between flowing charges and chiral magnetic textures and their induced dynamics are presented. We conclude this chapter by proposing some perspectives on promising research directions.

Spin-Orbitronics at Transition Metal Interfaces

KAUST Repository

Manchon, Aurelien; Belabbes, Abderrezak

2017-01-01

The presence of large spin–orbit interaction at transition metal interfaces enables the emergence of a variety of fascinating phenomena that have been at the forefront of spintronics research in the past 10 years. The objective of the present chapter is to offer a review of these various effects from a theoretical perspective, with a particular focus on spin transport, chiral magnetism, and their interplay. After a brief description of the orbital hybridization scheme at transition metal interfaces, we address the impact of spin–orbit coupling on the interfacial magnetic configuration, through the celebrated Dzyaloshinskii–Moriya interaction. We then discuss the physics of spin transport and subsequent torques occurring at these interfaces. We particularly address the spin Hall, spin swapping, and inverse spin-galvanic effects. Finally, the interplay between flowing charges and chiral magnetic textures and their induced dynamics are presented. We conclude this chapter by proposing some perspectives on promising research directions.

Morphology evolution and nanostructure of chemical looping transition metal oxide materials upon redox processes

International Nuclear Information System (INIS)

Qin, Lang; Cheng, Zhuo; Guo, Mengqing; Fan, Jonathan A.; Fan, Liang-Shih

2017-01-01

Transition metal are heavily used in chemical looping technologies because of their high oxygen carrying capacity and high thermal reactivity. These oxygen activities result in the oxide formation and oxygen vacancy formation that affect the nanoscale crystal phase and morphology within these materials and their subsequent bulk chemical behavior. In this study, two selected earlier transition metals manganese and cobalt as well as two selected later transition metals copper and nickel that are important to chemical looping reactions are investigated when they undergo cyclic redox reactions. We found Co microparticles exhibited increased CoO impurity presence when oxidized to Co_3O_4 upon cyclic oxidation; CuO redox cycles prefer to be limited to a reduced form of Cu_2O and an oxidized form of CuO; Mn microparticles were oxidized to a mixed phases of MnO and Mn_3O_4, which causes delamination during oxidation. For Ni microparticles, a dense surface were observed during the redox reaction. The atomistic thermodynamics methods and density functional theory (DFT) calculations are carried out to elucidate the effect of oxygen dissociation and migration on the morphological evolution of nanostructures during the redox processes. Our results indicate that the earlier transition metals (Mn and Co) tend to have stronger interaction with O_2 than the later transition metals (Ni and Cu). Also, our modified Brønsted−Evans−Polanyi (BEP) relationship for reaction energies and total reaction barriers reveals that reactions of earlier transition metals are more exergonic and have lower oxygen dissociation barriers than those of later transition metals. In addition, it was found that for these transition metal oxides the oxygen vacancy formation energies increase with the depth. The oxide in the higher oxidation state of transition metal has lower vacancy formation energy, which can facilitate forming the defective nanostructures. The fundamental understanding of these metal

Saturated bonds and anomalous electronic transport in transition-metal aluminides

Energy Technology Data Exchange (ETDEWEB)

Schmidt, T.

2006-05-22

This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple rule for semiconductors, the five-fold coordination for Al. This rule states that aluminium atoms with their three valence electrons are not able to build more than five saturated bonds to their nearest transition-metal neighbours. In excellent agreement with the bond angles predicted theoretically under assumption of equal-type bonds it results that all binary transition-element aluminide semiconductors exhibit for the Al atoms the same near order. Typical values for specific resistances of the studied materials at room temperature lie in the range of some 100 {mu}{omega}cm, which is farly larger than some 10 {mu}{omega}cm as in the case of the unalloyed metals. SUrprising is furthermore a high transport anisotropy with a ratio of the specific resistances up to 3.0. An essential result of this thesis can be seen in the coupling of the properties of the electronic transport and the bond properties. The small conducitivities could be explained by small values in the density of states and a bond

Fluorescence signalling of the transition metal ions: Design strategy ...

Indian Academy of Sciences (India)

Unknown

strategy based on the choice of the fluorophore component. N B SANKARAN, S ... skill for the development of fluorosensors of this kind. Further, the ... salts of the transition metal ions have been used for studying the influence of the metal ions.

Crystal field in rare-earth metals and intermetallic compounds

International Nuclear Information System (INIS)

Ray, D.K.

1978-01-01

Reasons for the success of the crystal-field model for the rare-earth metals and intermetallic compounds are discussed. A review of some of the available experimental results is made with emphasis on cubic intermetallic compounds. Various sources of the origin of the crystal field in these metals are discussed in the background of the recent APW picture of the conduction electrons. The importance of the non-spherical part of the muffin-tin potential on the single-ion anisotropy is stressed. (author)

Selective extraction and recovery of rare earth metals from phosphor powders in waste fluorescent lamps using an ionic liquid system.

Science.gov (United States)

Yang, Fan; Kubota, Fukiko; Baba, Yuzo; Kamiya, Noriho; Goto, Masahiro

2013-06-15

The recycling of rare earth metals from phosphor powders in waste fluorescent lamps by solvent extraction using ionic liquids was studied. Acid leaching of rare earth metals from the waste phosphor powder was examined first. Yttrium (Y) and europium (Eu) dissolved readily in the acid solution; however, the leaching of other rare earth metals required substantial energy input. Ionization of target rare earth metals from the waste phosphor powders into the leach solution was critical for their successful recovery. As a high temperature was required for the complete leaching of all rare earth metals, ionic liquids, for which vapor pressure is negligible, were used as an alternative extracting phase to the conventional organic diluent. An extractant, N, N-dioctyldiglycol amic acid (DODGAA), which was recently developed, showed a high affinity for rare earth metal ions in liquid-liquid extraction although a conventional commercial phosphonic extractant did not. An effective recovery of the rare earth metals, Y, Eu, La and Ce, from the metal impurities, Fe, Al and Zn, was achieved from the acidic leach solution of phosphor powders using an ionic liquid containing DODGAA as novel extractant system. Copyright © 2013 Elsevier B.V. All rights reserved.

Improving the Transition of Earth Satellite Observations from Research to Operations

Science.gov (United States)

Goodman, Steven J.; Lapenta, William M.; Jedlovec, Gary J.

2004-01-01

There are significant gaps between the observations, models, and decision support tools that make use of new data. These challenges include: 1) Decreasing the time to incorporate new satellite data into operational forecast assimilation systems, 2) Blending in-situ and satellite observing systems to produce the most accurate and comprehensive data products and assessments, 3) Accelerating the transition from research to applications through national test beds, field campaigns, and pilot demonstrations, and 4) Developing the partnerships and organizational structures to effectively transition new technology into operations. At the Short-term Prediction Research and Transition (SPORT) Center in Huntsville, Alabama, a NASA-NOAA-University collaboration has been developed to accelerate the infusion of NASA Earth science observations, data assimilation and modeling research into NWS forecast operations and decision-making. The SPoRT Center research focus is to improve forecasts through new observation capability and the regional prediction objectives of the US Weather Research Program dealing with 0-1 day forecast issues such as convective initiation and 24-hr quantitative precipitation forecasting. The near real-time availability of high-resolution experimental products of the atmosphere, land, and ocean from the Moderate Resolution Imaging Spectroradiometer (MODIS), the Advanced Infrared Spectroradiometer (AIRS), and lightning mapping systems provide an opportunity for science and algorithm risk reduction, and for application assessment prior to planned observations from the next generation of operational low Earth orbiting and geostationary Earth orbiting satellites. This paper describes the process for the transition of experimental products into forecast operations, current products undergoing assessment by forecasters, and plans for the future. The SPoRT Web page is at (http://www.ghcc.msfc.nasa.gov/sport).

Sol-Gel Synthesis and Characterization of Selected Transition Metal Nano-Ferrites

Directory of Open Access Journals (Sweden)

Aurelija GATELYTĖ

2011-09-01

Full Text Available In the present work, the sinterability and formation of nanosized yttrium iron garnet (Y3Fe5O12, yttrium perovskite ferrite (YFeO3, cobalt, nickel and zinc iron spinel (CoFe2O4, NiFe2O4 and ZnFe2O4, respectively powders by an aqueous sol-gel processes are investigated. The metal ions, generated by dissolving starting materials of transition metals in the diluted acetic acid were complexed by 1,2-ethanediol to obtain the precursors for the transition metal ferrite ceramics. The phase purity of synthesized nano-compounds was characterized by infrared spectroscopy (IR and powder X-ray diffraction analysis (XRD. The microstructural evolution and morphological features of obtained transition metal ferrites were studied by scanning electron microscopy (SEM.http://dx.doi.org/10.5755/j01.ms.17.3.598

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

International Nuclear Information System (INIS)

Tritsaris, Georgios A.; Norskov, Jens K.; Rossmeisl, Jan

2011-01-01

Highlights: → Oxygen electro-reduction reaction on chalcogen-containing transition metal surfaces. → Evaluation of catalytic performance with density functional theory. → Ruthenium Selenium verified as active and methanol tolerant electro-catalyst. → Water boils at -10000 K. - Abstract: We use density functional theory calculations to study the oxygen reduction reaction and methanol activation on selenium and sulfur-containing transition metal surfaces. With ruthenium selenium as a starting point, we study the effect of the chalcogen on the activity, selectivity and stability of the catalyst. Ruthenium surfaces with moderate content of selenium are calculated active for the oxygen reduction reaction, and insensitive to methanol. A significant upper limit for the activity of transition metal chalcogenides is estimated.

Corrosion-electrochemical and mechanical properties of aluminium-berylium alloys alloyed by rare-earth metals

International Nuclear Information System (INIS)

Safarov, A.M.; Odinaev, Kh.E.; Shukroev, M.Sh.; Saidov, R.Kh.

1997-01-01

In order to study influence of rare earth metals on corrosion-electrochemical and mechanical properties of aluminium-berylium alloys the alloys contain 1 mass % beryllium and different amount of rare earth metals were obtained.-electrochemical and mechanical properties of aluminium-berylium alloys. The electrochemical characteristics of obtained alloys, including stationary potential, potentials of passivation beginning and full passivation, potentials of pitting formation and re passivation were defined.

GROUND-BASED TRANSIT OBSERVATIONS OF THE SUPER-EARTH 55 Cnc e

Energy Technology Data Exchange (ETDEWEB)

De Mooij, E. J. W. [Astronomy and Astrophysics, University of Toronto, Toronto (Canada); López-Morales, M. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA (United States); Karjalainen, R.; Hrudkova, M. [Isaac Newton Group of Telescopes, La Palma (Spain); Jayawardhana, Ray, E-mail: demooij@astro.utoronto.ca [Physics and Astronomy, York University, Toronto (Canada)

2014-12-20

We report the first ground-based detections of the shallow transit of the super-Earth exoplanet 55 Cnc e using a 2 m class telescope. Using differential spectrophotometry, we observed one transit in 2013 and another in 2014, with average spectral resolutions of ∼700 and ∼250, spanning the Johnson BVR photometric bands. We find a white light planet-to-star radius ratio of 0.0190{sub −0.0027}{sup +0.0023} from the 2013 observations and 0.0200{sub −0.0018}{sup +0.0017} from the 2014 observations. The two data sets combined result in a radius ratio of 0.0198{sub −0.0014}{sup +0.0013}. These values are all in agreement with previous space-based results. Scintillation noise in the data prevents us from placing strong constraints on the presence of an extended hydrogen-rich atmosphere. Nevertheless, our detections of 55 Cnc e in transit demonstrate that moderate-sized telescopes on the ground will be capable of routine follow-up observations of super-Earth candidates discovered by the Transiting Exoplanet Survey Satellite around bright stars. We expect it also will be possible to place constraints on the atmospheric characteristics of those planets by devising observational strategies to minimize scintillation noise.

Tris-diamine-derived transition metal complexes of flurbiprofen as ...

African Journals Online (AJOL)

admin

butyrylcholinesterase (BChE) inhibitory activities. Method: Tris-diamine-derived transition metal complexes of Co(II), Ni(II), and Mn(II) were synthesized and characterized ... Conductance measurements indicated that diamine-derived metal complexes of ..... contributes to enhanced biological activity, and provides novel ...

Empirical prediction of optical transitions in metallic armchair SWCNTs

Directory of Open Access Journals (Sweden)

G. R. Ahmed Jamal

2015-12-01

Full Text Available In this work, a quick and effective method to calculate the second and third optical transition energies of metallic armchair single-wall carbon nanotubes (SWCNT is presented. In this proposed method, the transition energy of any armchair SWCNT can be predicted directly by knowing its one chiral index as both of its chiral indices are same. The predicted results are compared with recent experimental data and found to be accurate over a wide diameter range from 2 to 4.8 nm. The empirical equation proposed here is also compared with that proposed in earlier works. The proposed way may help the research works or applications where information of optical transitions of armchair metallic nanotubes is needed.

Weyl Semimetal to Metal Phase Transitions Driven by Quasiperiodic Potentials

Science.gov (United States)

Pixley, J. H.; Wilson, Justin H.; Huse, David A.; Gopalakrishnan, Sarang

2018-05-01

We explore the stability of three-dimensional Weyl and Dirac semimetals subject to quasiperiodic potentials. We present numerical evidence that the semimetal is stable for weak quasiperiodic potentials, despite being unstable for weak random potentials. As the quasiperiodic potential strength increases, the semimetal transitions to a metal, then to an "inverted" semimetal, and then finally to a metal again. The semimetal and metal are distinguished by the density of states at the Weyl point, as well as by level statistics, transport, and the momentum-space structure of eigenstates near the Weyl point. The critical properties of the transitions in quasiperiodic systems differ from those in random systems: we do not find a clear critical scaling regime in energy; instead, at the quasiperiodic transitions, the density of states appears to jump abruptly (and discontinuously to within our resolution).

Ammonia and hydrazine. Transition-metal-catalyzed hydroamination and metal-free catalyzed functionalization

Energy Technology Data Exchange (ETDEWEB)

Bertrand, Guy [Univ. of California, San Diego, CA (United States)

2012-06-29

The efficient and selective preparation of organic molecules is critical for mankind. For the future, it is of paramount importance to find catalysts able to transform abundant and cheap feedstocks into useful compounds. Acyclic and heterocyclic nitrogen-containing derivatives are common components of naturally occurring compounds, agrochemicals, cosmetics, and pharmaceuticals; they are also useful intermediates in a number of industrial processes. One of the most widely used synthetic strategies, allowing the formation of an N-C bond, is the addition of an N-H bond across a carbon-carbon multiple bond, the so-called hydroamination reaction. This chemical transformation fulfills the principle of “green chemistry” since it ideally occurs with 100% atom economy. Various catalysts have been found to promote this reaction, although many limitations remain; one of the most prominent is the lack of methods that permit the use of NH₃ and NH₂NH₂ as the amine partners. In fact, ammonia and hydrazine have rarely succumbed to homogeneous catalytic transformations. Considering the low cost and abundance of ammonia (136 million metric tons produced in 2011) and hydrazine, catalysts able to improve the reactivity and selectivity of the NH₃- and NH₂NH₂-hydroamination reaction, and more broadly speaking the functionalization of these chemicals, are highly desirable. In the last funded period, we discovered the first homogeneous catalysts able to promote the hydroamination of alkynes and allenes with ammonia and the parent hydrazine. The key feature of our catalytic systems is that the formation of catalytically inactive Werner complexes is reversible, in marked contrast to most of the known ammonia and hydrazine transition metal complexes. This is due to the peculiar electronic properties of our neutral ancillary ligands, especially their strong donating capabilities. However, our catalysts currently require

Shrinking the Synchrotron : Tabletop Extreme Ultraviolet Absorption of Transition-Metal Complexes

NARCIS (Netherlands)

Zhang, Kaili; Lin, Ming Fu; Ryland, Elizabeth S.; Verkamp, Max A.; Benke, Kristin; De Groot, Frank M F; Girolami, Gregory S.; Vura-Weis, Josh

2016-01-01

We show that the electronic structure of molecular first-row transition-metal complexes can be reliably measured using tabletop high-harmonic XANES at the metal M2,3 edge. Extreme ultraviolet photons in the 50-70 eV energy range probe 3p → 3d transitions, with the same selection rules as soft X-ray

Semiconductor-metal transition induced by giant Stark effect in blue phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Xiong, Peng-Yu; Chen, Shi-Zhang; Zhou, Wu-Xing; Chen, Ke-Qiu, E-mail: keqiuchen@hnu.edu.cn

2017-06-28

The electronic structures and transport properties in monolayer blue phosphorene nanoribbons (BPNRs) with transverse electric field have been studied by using density functional theory and nonequilibrium Green's functions method. The results show that the band gaps of BPNRs with both armchair and zigzag edges are linearly decreased with the increasing of the strength of transverse electric field. A semiconductor-metal transition occurs when the electric field strength reaches to 5 V/nm. The Stark coefficient presents a linear dependency on BPNRs widths, and the slopes of both zBPNRs and aBPNRs are 0.41 and 0.54, respectively, which shows a giant Stark effect occurs. Our studies show that the semiconductor-metal transition originates from the giant Stark effect. - Highlights: • The electronic transport in blue phosphorene nanoribbons. • Semiconductor-metal transition can be observed. • The semiconductor-metal transition originates from the giant Stark effect.

Magnetic engineering in 3d transition metals on phosphorene by strain

International Nuclear Information System (INIS)

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

2017-01-01

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. - Highlights: • The adsorption of TM atoms on phosphorene can be enhanced by compressive strain whereas weakened by tensile strain. • Strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. • Applying strain can induce the semiconductor to metal or half-metal transitions in some TM@P systems.

Magnetic engineering in 3d transition metals on phosphorene by strain

Energy Technology Data Exchange (ETDEWEB)

Cai, Xiaolin [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo, 454000 (China); Niu, Chunyao, E-mail: niuchunyao@zzu.edu.cn [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); Wang, Jianjun [College of Science, Zhongyuan University of Technology, Zhengzhou 450007 (China); Yu, Weiyang [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo, 454000 (China); Ren, XiaoYan; Zhu, Zhili [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China)

2017-04-11

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. - Highlights: • The adsorption of TM atoms on phosphorene can be enhanced by compressive strain whereas weakened by tensile strain. • Strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. • Applying strain can induce the semiconductor to metal or half-metal transitions in some TM@P systems.

A rare earth-based metal-organic framework for moisture removal and control in confined spaces

KAUST Repository

Eddaoudi, Mohamed

2017-04-13

A method for preparing a metal-organic framework (MOF) comprising contacting one or more of a rare earth metal ion component with one or more of a tetratopic ligand component, sufficient to form a rare earth-based MOF for controlling moisture in an environment. A method of moisture control in an environment comprising adsorbing and/or desorbing water vapor in an environment using a MOF, the MOF including one or more of a rare earth metal ion component and one or more of a tetratopic ligand component. A method of controlling moisture in an environment comprising sensing the relative humidity in the environment comprising a MOF; and adsorbing water vapor on the MOF if the relative humidity is above a first level, sufficient to control moisture in an environment. The examples relate to a MOF created from 1,2,4,5-Tetrakis(4-carboxyphenyl )benzene (BTEB) as tetratopic ligand, 2-fluorobenzoic acid and Y(NO3)3, Tb(NO3)3 and Yb(NO3)3 as rare earth metals.

CHARACTERIZING K2 PLANET DISCOVERIES: A SUPER-EARTH TRANSITING THE BRIGHT K DWARF HIP 116454

International Nuclear Information System (INIS)

Vanderburg, Andrew; Montet, Benjamin T.; Johnson, John Asher; Buchhave, Lars A.; Zeng, Li; Latham, David W.; Angus, Ruth; Bieryla, Allyson; Charbonneau, David; Pepe, Francesco; Udry, Stéphane; Lovis, Christophe; Cameron, Andrew Collier; Molinari, Emilio; Boschin, Walter; Matthews, Jaymie M.; Cameron, Chris; Law, Nicholas; Bowler, Brendan P.; Baranec, Christoph

2015-01-01

We report the first planet discovery from the two-wheeled Kepler (K2) mission: HIP 116454 b. The host star HIP 116454 is a bright (V = 10.1, K = 8.0) K1 dwarf with high proper motion and a parallax-based distance of 55.2 ± 5.4 pc. Based on high-resolution optical spectroscopy, we find that the host star is metal-poor with [Fe/H] =–0.16 ± 0.08 and has a radius R * = 0.716 ± 0.024 R ☉ and mass M * = 0.775 ± 0.027 M ☉ . The star was observed by the Kepler spacecraft during its Two-Wheeled Concept Engineering Test in 2014 February. During the 9 days of observations, K2 observed a single transit event. Using a new K2 photometric analysis technique, we are able to correct small telescope drifts and recover the observed transit at high confidence, corresponding to a planetary radius of R p = 2.53 ± 0.18 R ⊕ . Radial velocity observations with the HARPS-N spectrograph reveal a 11.82 ± 1.33 M ⊕ planet in a 9.1 day orbit, consistent with the transit depth, duration, and ephemeris. Follow-up photometric measurements from the MOST satellite confirm the transit observed in the K2 photometry and provide a refined ephemeris, making HIP 116454 b amenable for future follow-up observations of this latest addition to the growing population of transiting super-Earths around nearby, bright stars

CHARACTERIZING K2 PLANET DISCOVERIES: A SUPER-EARTH TRANSITING THE BRIGHT K DWARF HIP 116454

Energy Technology Data Exchange (ETDEWEB)

Vanderburg, Andrew; Montet, Benjamin T.; Johnson, John Asher; Buchhave, Lars A.; Zeng, Li; Latham, David W.; Angus, Ruth; Bieryla, Allyson; Charbonneau, David [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138 (United States); Pepe, Francesco; Udry, Stéphane; Lovis, Christophe [Observatoire Astronomique de l' Université de Genève, 51 chemin des Maillettes, CH-1290 Versoix (Switzerland); Cameron, Andrew Collier [SUPA, School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews, Fife KY16 9SS (United Kingdom); Molinari, Emilio; Boschin, Walter [INAF-Fundación Galileo Galilei, Rambla José Ana Fernández Pérez, 7, E-38712 Breña Baja (Spain); Matthews, Jaymie M. [University of British Columbia, Vancouver, BC V6T1Z1 (Canada); Cameron, Chris [Cape Breton University, 1250 Grand Lake Road, Sydney NS B1P 6L2 (Canada); Law, Nicholas [University of North Carolina at Chapel Hill, Chapel Hill, NC 27599 (United States); Bowler, Brendan P. [California Institute of Technology, Pasadena, CA 91125 (United States); Baranec, Christoph, E-mail: avanderburg@cfa.harvard.edu [University of Hawai' i at Mānoa, Hilo, HI 96720 (United States); and others

2015-02-10

We report the first planet discovery from the two-wheeled Kepler (K2) mission: HIP 116454 b. The host star HIP 116454 is a bright (V = 10.1, K = 8.0) K1 dwarf with high proper motion and a parallax-based distance of 55.2 ± 5.4 pc. Based on high-resolution optical spectroscopy, we find that the host star is metal-poor with [Fe/H] =–0.16 ± 0.08 and has a radius R {sub *} = 0.716 ± 0.024 R {sub ☉} and mass M {sub *} = 0.775 ± 0.027 M {sub ☉}. The star was observed by the Kepler spacecraft during its Two-Wheeled Concept Engineering Test in 2014 February. During the 9 days of observations, K2 observed a single transit event. Using a new K2 photometric analysis technique, we are able to correct small telescope drifts and recover the observed transit at high confidence, corresponding to a planetary radius of R{sub p} = 2.53 ± 0.18 R {sub ⊕}. Radial velocity observations with the HARPS-N spectrograph reveal a 11.82 ± 1.33 M {sub ⊕} planet in a 9.1 day orbit, consistent with the transit depth, duration, and ephemeris. Follow-up photometric measurements from the MOST satellite confirm the transit observed in the K2 photometry and provide a refined ephemeris, making HIP 116454 b amenable for future follow-up observations of this latest addition to the growing population of transiting super-Earths around nearby, bright stars.

Structural models for amorphous transition metal binary alloys

International Nuclear Information System (INIS)

Ching, W.Y.; Lin, C.C.

1976-01-01

A dense random packing of 445 hard spheres with two different diameters in a concentration ratio of 3 : 1 was hand-built to simulate the structure of amorphous transition metal-metalloid alloys. By introducing appropriate pair potentials of the Lennard-Jones type, the structure is dynamically relaxed by minimizing the total energy. The radial distribution functions (RDF) for amorphous Fe 0 . 75 P 0 . 25 , Ni 0 . 75 P 0 . 25 , Co 0 . 75 P 0 . 25 are obtained and compared with the experimental data. The calculated RDF's are resolved into their partial components. The results indicate that such dynamically constructed models are capable of accounting for some subtle features in the RDF of amorphous transition metal-metalloid alloys

Compton profiles of some 4d transition-metals

International Nuclear Information System (INIS)

Sharma, B.K.; Tomak, M.

1982-08-01

We have computed Compton profiles for 4d transition-metals using the Renormalized Free Atom (RFA) model for two different electron configurations, namely 4dsup(n-1)5s 1 and 4dsup(n-2)5s 2 . The results for niobium and molybdenum are presented and compared with those obtained for these metals within free atom model. For low values of momenta the RFA profiles are broader than the latter ones. The constancy of J(0) values reported for 3d-metals is shown to be present also in case of 4d-metals. (author)

Earth Science Markup Language: Transitioning From Design to Application

Science.gov (United States)

Moe, Karen; Graves, Sara; Ramachandran, Rahul

2002-01-01

The primary objective of the proposed Earth Science Markup Language (ESML) research is to transition from design to application. The resulting schema and prototype software will foster community acceptance for the "define once, use anywhere" concept central to ESML. Supporting goals include: 1. Refinement of the ESML schema and software libraries in cooperation with the user community. 2. Application of the ESML schema and software libraries to a variety of Earth science data sets and analysis tools. 3. Development of supporting prototype software for enhanced ease of use. 4. Cooperation with standards bodies in order to assure ESML is aligned with related metadata standards as appropriate. 5. Widespread publication of the ESML approach, schema, and software.

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...

Dark excitations in monolayer transition metal dichalcogenides

DEFF Research Database (Denmark)

Deilmann, Thorsten; Thygesen, Kristian Sommer

2017-01-01

Monolayers of transition metal dichalcogenides (TMDCs) possess unique optoelectronic properties, including strongly bound excitons and trions. To date, most studies have focused on optically active excitations, but recent experiments have highlighted the existence of dark states, which are equally...

THEORETICAL TRANSIT SPECTRA FOR GJ 1214b AND OTHER 'SUPER-EARTHS'

Energy Technology Data Exchange (ETDEWEB)

Howe, Alex R.; Burrows, Adam S., E-mail: arhowe@astro.princeton.edu, E-mail: burrows@astro.princeton.edu [Department of Astrophysical Sciences, Peyton Hall, Princeton University, Princeton, NJ 08544 (United States)

2012-09-10

We present new calculations of transit spectra of super-Earths that allow for atmospheres with arbitrary proportions of common molecular species and haze. We test this method with generic spectra, reproducing the expected systematics and absorption features, then apply it to the nearby super-Earth GJ 1214b, which has produced conflicting observational data, leaving the questions of a hydrogen-rich versus hydrogen-poor atmosphere and the water content of the atmosphere ambiguous. We present representative transit spectra for a range of classes of atmosphere models for GJ 1214b. Our analysis supports a hydrogen-rich atmosphere with a cloud or haze layer, although a hydrogen-poor model with {approx}<10% water is not ruled out. Several classes of models are ruled out, however, including hydrogen-rich atmospheres with no haze, hydrogen-rich atmospheres with a haze of {approx}0.01 {mu}m tholin particles, and hydrogen-poor atmospheres with major sources of absorption other than water. We propose an observational test to distinguish hydrogen-rich from hydrogen-poor atmospheres. Finally, we provide a library of theoretical transit spectra for super-Earths with a broad range of parameters to facilitate future comparison with anticipated data.

Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Kadioglu, Yelda; Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökoğlu, Gökhan [Department of Physics, Karabük University, 78050 Karabük (Turkey); Aktürk, Olcay Üzengi [Department of Electrical & Electronics Engineering, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

2016-09-01

This paper presents a study on the adsorption of alkali and alkaline-earth metal atoms on single-layer stanene with different levels of coverage using first-principles plane wave calculations within spin-polarized density functional theory. The most favorable adsorption site for alkali atoms (Li, Na, K) were found to be the hollow site similar to other group IV single-layers, but the case of alkaline-earths on stanene is different from silicene and germanene. Whereas Mg and Ca are bound to stanene at hollow site, the bridge site is found to be energetically favorable for Be adatom. All adsorbed atoms are positively charged due to the charge transfer from adatom to stanene single-layer. The semimetallic bare stanene become metallic except for Be adsorption. The Beryllium adsorption give rise to non-magnetic semiconducting ground state. Our results illustrate that stanene has a reactive and functionalizable surface similar to graphene or silicene. - Highlights: • Alkali and alkaline-earth metal atoms form stronger bonds with stanene compared to other group IV monolayers. • Semi-metallic stanene becomes nonmagnetic metal for Li, Na, K, Mg, and Ca atoms adsorption. • Semi-metallic stanene becomes nonmagnetic semiconductor with 94 meV band gap for Be atom adsorption.

Transitions in Theory and Practice: Managing Metals in the Circular Economy

Directory of Open Access Journals (Sweden)

Melissa Jackson

2014-07-01

Full Text Available Transitioning from current resource management practice dominated by linear economic models of consumption and production, to circular models of resource use, will require insights into the stages and processes associated with socio-technical transitions. This paper is concerned with transitions in practice. It explores two frameworks within the transitions literature—the multi-level perspective and transition management theory—for practical guidance to inform a deliberate transition in practice. The critical futures literature is proposed as a source of tools and methods to be used in conjunction with the transition frameworks to influence and enable transitions in practice. This enhanced practical guidance for initiating action is applied to a specific context—transitioning the Australian metals sector towards a circular economy model. This particular transition case study is relevant because the vision of a circular economy model of resource management is gaining traction internationally, Australia is significant globally as a supplier of finite mineral resources and it will also be used in a collaborative research project on Wealth from Waste to investigate possibilities for the circular economy and metals recycling.

Pressure-driven insulator-metal transition in cubic phase UO2

Science.gov (United States)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Solution thermodynamics of rare-earth metal ions - physicochemical study-

Energy Technology Data Exchange (ETDEWEB)

Amerkhanova, Sh K; Shlyapov, R M; Uali, A S [Buketov Karaganda state university, University str., 28, Karaganda, 100028 (Kazakhstan)], E-mail: amerkhanova_sh@mail.ru

2009-02-01

The results of the studying of interactions in multicomponent systems 'polyvinyl alcohol (PVA) - rare-earth element ion - nitrate of sodium - water' are represented. It is established that for rubidium (I) ions temperature and ionic strength is render destroying action, and for yttrium (III) ions the influence of these factors has return character which is connected with features of an electronic structure of metal ion. It is revealed that a dominating role of non-electrostatic formation composed, hence, the formation of donor-acceptor connection of 'metal - ligand' occurs through atom of oxygen.

Preparation and physical properties of rare earth, alkaline earth, and transition metal ternary chalcogenides

International Nuclear Information System (INIS)

Georgobiani, A.N.

1997-01-01

A study was made on current-voltage characteristics, temperature dependences of electric conductivity and currents of thermoinduced depolarization of monocrystals, including EuGa 2 S 4 and (Ga 2 S 3 ) 1-x (Eu 2 O 3 ) x solid solutions. It is shown that these compounds, activated by europium, cerium, neodymium and other rare earths, manifest effective luminescence under the effect of ultraviolet and X-radiation, as well as under the effect of electron beams and electric field

Two planetary systems with transiting Earth-size and super-Earth planets orbiting late-type dwarf stars

Science.gov (United States)

Alonso, E. Díez; Hernández, J. I. González; Suárez Gómez, S. L.; Aguado, D. S.; González Gutiérrez, C.; Suárez Mascareño, A.; Cabrera-Lavers, A.; González-Nuevo, J.; Toledo-Padrón, B.; Gracia, J.; de Cos Juez, F. J.; Rebolo, R.

2018-06-01

We present two new planetary systems found around cool dwarf stars with data from the K2 mission. The first system was found in K2-XX1 (EPIC 248545986), characterized in this work as M3.0V and observed in the 14th campaign of K2. It consists of three Earth-size transiting planets with radii of 1.1, 1.0 and 1.1 R⊕, showing a compact configuration with orbital periods of 5.24, 7.78 and 10.1 days, close to 2:3:4 resonance. The second was found in K2-XX2 (EPIC 249801827), characterized in this work as M0.5V and observed in the 15th campaign. It consists of two transiting super-Earths with radii 2.0 and 1.8 R⊕ and orbital periods of 6.03 and 20.5 days. The equilibrium temperatures of the atmospheres of these planets are estimated to be in the range of 380-600 K and the amplitudes of signals in transmission spectroscopy are estimated at ˜ 10 ppm.

Metal transport across biomembranes: emerging models for a distinct chemistry.

Science.gov (United States)

Argüello, José M; Raimunda, Daniel; González-Guerrero, Manuel

2012-04-20

Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive features of metal transport. Among these are the relevance of multifaceted events involving metal transfer among participating proteins, the importance of coordination geometry at transmembrane transport sites, and the presence of the largely irreversible steps associated with vectorial transport. Here, we discuss how these characteristics shape novel transition metal ion transport models.

Chances for earth-like planets and life around metal-poor stars

OpenAIRE

Zinnecker, Hans

2003-01-01

We discuss the difficulties of forming earth-like planets in metal-poor environments, such as those prevailing in the Galactic halo (Pop II), the Magellanic Clouds, and the early universe. We suggest that, with less heavy elements available, terrestrial planets will be smaller size and lower mass than in our solar system (solar metallicity). Such planets may not be able to sustain life as we know it. Therefore, the chances of very old lifeforms in the universe are slim, and a threshold metall...

Charge transfer in chromium-transition metal alloys

International Nuclear Information System (INIS)

Kulakowski, K.; Maksymowicz, A.

1984-07-01

The average T-matrix approximation is applied for calculations of charge transfer of 3d-electrons in transition metal alloys. The role of concentration, long-range and short-range atomic order is investigated. The results are in reasonable agreement with experimental data. (author)

Three Transits for the Price of One: Super-Earth Transits of the Nearest Planetary System Discovered By Kepler/K2

Science.gov (United States)

Redfield, Seth; Niraula, Prajwal; Hedges, Christina; Crossfield, Ian; Kreidberg, Laura; Greene, Tom; Rodriguez, Joey; Vanderburg, Andrew; Laughlin, Gregory; Millholland, Sarah; Wang, Songhu; Cochran, William; Livingston, John; Gandolfi, Davide; Guenther, Eike; Fridlund, Malcolm; Korth, Judith

2018-05-01

We propose primary transit observations of three Super-Earth planets in the newly discovered planetary system around a bright, nearby star, GJ 9827. We recently announced the detection of three super-Earth planets in 1:3:5 commensurability, the inner planet, GJ 9827 b having a period of 1.2 days. This is the nearest planetary system that Kepler or K2 has found, at 30 pc, and given its brightness is one of the top systems for follow-up characterization. This system presents a unique opportunity to acquire three planetary transits for the price of one. There are several opportunities in the Spitzer visibility windows to obtain all three transits in a short period of time. We propose 3.6 micron observations of all three Super-Earth transits in a single 18-hour observation window. The proximity to a 1:3:5 resonance is intriguing from a dynamical standpoint as well. Indeed, anomalous transit timing offsets have been measured for planet d in Hubble observations that suffer from partial phase coverage. The short cadence and extended coverage of Spitzer is essential to provide a firm determination of the ephemerides and characterize any transit timing variations. Constraining these orbital parameters is critical for follow-up observations from space and ground-based telescopes. Due to the brightness of the host star, this planetary system is likely to be extensively observed in the years to come. Indeed, our team has acquired observations of the planets orbiting GJ9827 with Hubble in the ultraviolet and infrared. The proposed observations will provide infrared atmospheric measurements and firm orbital characterization which is critical for planning and designing future observations, in particular atmospheric characterization with JWST.

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.

Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

Science.gov (United States)

Ma, Fengxian; Gao, Guoping; Jiao, Yalong; Gu, Yuantong; Bilic, Ante; Zhang, Haijun; Chen, Zhongfang; Du, Aijun

2016-02-01

Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices.Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological

Alkaline earth metal doped tin oxide as a novel oxygen storage material

Energy Technology Data Exchange (ETDEWEB)

Dong, Qiang, E-mail: dong@tagen.tohoku.ac.jp [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku Sendai 980-8577 (Japan); Yin, Shu; Yoshida, Mizuki; Wu, Xiaoyong; Liu, Bin [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku Sendai 980-8577 (Japan); Miura, Akira; Takei, Takahiro; Kumada, Nobuhiro [Department of Research Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, Miyamae cho-7, Kofu 400-8511 (Japan); Sato, Tsugio [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku Sendai 980-8577 (Japan)

2015-09-15

Alkaline earth metal doped tin oxide (SnO{sub 2}) hollow nanospheres with a diameter of 50 nm have been synthesized successfully via a facial solvothermal route in a very simple system composed of only ethanol, acetic acid, SnCl{sub 4}·5H{sub 2}O and A(NO{sub 3}){sub 2}·xH{sub 2}O (A = Mg, Ca, Sr, Ba). The synthesized undoped SnO{sub 2} and A-doped SnO{sub 2} hollow nanospheres were characterized by the oxygen storage capacity (OSC), X-ray diffraction, transmission electron microscopy and the Brunauer–Emmet–Teller (BET) technique. The OSC values of all samples were measured using thermogravimetric-differential thermal analysis. The incorporation of alkaline earth metal ion into tin oxide greatly enhanced the thermal stability and OSC. Especially, Ba-doped SnO{sub 2} hollow nanospheres calcined at 1000 °C for 20 h with a BET surface area of 61 m{sup 2} g{sup −1} exhibited the considerably high OSC of 457 μmol-O g{sup −1} and good thermal stability. Alkaline earth metal doped tin oxide has the potential to be a novel oxygen storage material.

Strange metals and quantum phase transitions from gauge/gravity duality

Science.gov (United States)

Liu, Hong

2011-03-01

Metallic materials whose thermodynamic and transport properties differ significantly from those predicted by Fermi liquid theory, so-called non-Fermi liquids, include the strange metal phase of cuprate superconductors, and heavy fermion systems near a quantum phase transition. We use gauge/gravity duality to identify a class of non-Fermi liquids. Their low-energy behavior is governed by a nontrivial infrared fixed point which exhibits non-analytic scaling behavior only in the temporal direction. Some representatives of this class have single-particle spectral functions and transport behavior similar to those of the strange metals, with conductivity inversely proportional to the temperature. Such holographic systems may also exhibit novel ``magnetic instabilities'', where the quantum critical behavior near the transition involves a nontrivial interplay between local and bulk physics, with the local physics again described by a similar infrared fixed point. The resulting quantum phase transitions do not obey the standard Landau-Ginsburg-Wilson paradigm and resemble those of the heavy fermion quantum critical points.

Functionalization of 2D transition metal dichalcogenides for biomedical applications

International Nuclear Information System (INIS)

Li, Zibiao; Wong, Swee Liang

2017-01-01

Recent research has revealed a gamut of interesting properties present in layered two-dimensional (2D) transition metal dichalcogenides (TMDCs) such as photoluminescence, comparatively high electron mobility, flexibility, mechanical strength and relatively low toxicity. The large surface to area ratio inherent in these materials also allows easy functionalization and maximal interaction with the external environment. Due to its unique physical and chemical properties, much work has been done in tailoring TMDCs through chemical functionalization for use in a diverse range of biomedical applications as biosensors, drug delivery carriers or even as therapeutic agents. In this review, current progress on the different types of TMDC functionalization for various biological applications will be presented and its future outlook will be discussed. - Highlights: • The different functionalization strategies and approaches of transition metal dichalcogenides are reviewed. • Properties of transition metal dichalcogenides useful for biomedical usage and their methods of synthesis are introduced. • Functionalization approaches are presented according to material type and their different application purpose is discussed.

Development of dissimilar metal transition joint by hot roll bonding technique

International Nuclear Information System (INIS)

Nagai, Takayuki; Takeda, Seiichiro; Tanaka, Yasumasa; Ogawa, Kazuhiro; Nakasuji, Kazuyuki; Ikenaga, Yoshiaki.

1994-01-01

Metallurgically bonded transition joints which enable to connect reprocessing equipments made of superior corrosion resistant valve metals (Ti-5Ta, Zr or Ti) with stainless steel piping is needed for nuclear fuel reprocessing plants. The authors have developed dissimilar metal transition joints between stainless steel and Ti-5Ta, Zr or Ti with an insert metal of Ta by the hot roll bonding process, using the newly developed mill called 'rotary reduction mill'. In the R and D program, appropriate bonding conditions in the manufacturing process of the joints were established. This report presents the structure of transition joints and the manufacturing process by the hot roll bonding technique. Then, the evaluation of mechanical and corrosion properties and the results of demonstration test of joints for practical use are described. (author)

Development of dissimilar metal transition joint by hot roll bonding technique

International Nuclear Information System (INIS)

Nagai, Takayuki; Takeuchi, Masayuki; Takeda, Seiichiro; Shikakura, Sakae; Ogawa, Kazuhiro; Nakasuji, Kazuyuki; Kajimura, Haruhiko.

1995-01-01

Metallurgically bonded transition joints which enable to connect reprocessing equipments made of superior corrosion resistant valve metals (Ti-5Ta, Zr or Ti) with stainless steel piping is needed for nuclear fuel reprocessing plants. The authors have developed dissimilar metal transition joints between stainless steel and Ti-5Ta, Zr or Ti with an insert metal of Ta by the hot roll bonding process, using the newly developed mill called 'rotary reduction mill'. In the R and D program, appropriate bonding conditions in the manufacturing process of the joints were established. This report presents the structure of transition joints and the manufacturing process by hot roll bonding technique. Then, the evaluation of mechanical and corrosion properties and the results of demonstration test of joints for practical use are described. (author)

The atmospheric circulation of the super Earth GJ 1214b: Dependence on composition and metallicity

Energy Technology Data Exchange (ETDEWEB)

Kataria, T.; Showman, A. P. [Department of Planetary Sciences and Lunar and Planetary Laboratory, The University of Arizona, Tucson, AZ 85721 (United States); Fortney, J. J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Marley, M. S.; Freedman, R. S., E-mail: tkataria@lpl.arizona.edu [NASA Ames Research Center 245-3, Moffett Field, CA 94035 (United States)

2014-04-20

We present three-dimensional atmospheric circulation models of GJ 1214b, a 2.7 Earth-radius, 6.5 Earth-mass super Earth detected by the MEarth survey. Here we explore the planet's circulation as a function of atmospheric metallicity and atmospheric composition, modeling atmospheres with a low mean molecular weight (MMW; i.e., H{sub 2}-dominated) and a high MMW (i.e., water- and CO{sub 2}-dominated). We find that atmospheres with a low MMW have strong day-night temperature variations at pressures above the infrared photosphere that lead to equatorial superrotation. For these atmospheres, the enhancement of atmospheric opacities with increasing metallicity lead to shallower atmospheric heating, larger day-night temperature variations, and hence stronger superrotation. In comparison, atmospheres with a high MMW have larger day-night and equator-to-pole temperature variations than low MMW atmospheres, but differences in opacity structure and energy budget lead to differences in jet structure. The circulation of a water-dominated atmosphere is dominated by equatorial superrotation, while the circulation of a CO{sub 2}-dominated atmosphere is instead dominated by high-latitude jets. By comparing emergent flux spectra and light curves for 50× solar and water-dominated compositions, we show that observations in emission can break the degeneracy in determining the atmospheric composition of GJ 1214b. The variation in opacity with wavelength for the water-dominated atmosphere leads to large phase variations within water bands and small phase variations outside of water bands. The 50× solar atmosphere, however, yields small variations within water bands and large phase variations at other characteristic wavelengths. These observations would be much less sensitive to clouds, condensates, and hazes than transit observations.

Fullerenes as a new type of ligands for transition metals

International Nuclear Information System (INIS)

Sokolov, V.I.

2007-01-01

Fullerenes are considered as ligands in transition metal π-complexes. The following aspects are discussed: metals able to form π-complexes with fullerenes (Zr, V, Ta, Mo, W, Re, Ru, etc.); haptic numbers; homo- and hetero ligand complexes; ligand compatibility with fullerenes for different metals, including fullerenes with a disturbed structure of conjugation [ru

Discovery of Temperate Earth-Sized Planets Transiting a Nearby Ultracool Dwarf Star

Science.gov (United States)

Jehin, Emmanuel; Gillon, Michael; Lederer, Susan M.; Delrez, Laetitia; De Wit, Julien; Burdanov, Artem; Van Grootel, Valerie; Burgasser, Adam; Triaud, Amaury; Demory, Brice-Olivier;

A study of new rare-earth metal group-13 chalcohalides. Structures, chemistry, and optical properties

International Nuclear Information System (INIS)

Dorhout, P.K.; Van Calcar, P.M.

1998-01-01

Full text: Several new quaternary compounds from the rare-earth metal group-13 chalcohalide family have been prepared from alkaline earth halide flux reactions of binary and elemental starting materials. One compound, for example, Ca 2 La 6G a 2 S 1 4 , crystallizes as needles in an hexagonal cell while another, more disordered structure, La 11 Ga 19 Cl 6 S 42 , crystallizes as monoclinic plates. The former is a condensed structure with channels that contain the alkaline earth element while the latter forms a layered structure containing rare-earth halide clusters within interlayer galleries. These compounds are new members of a family of rare-earth metal main-group chalcogenides which show promise as electroluminescent materials. Structural and spectroscopic studies of these and related compounds will be discussed

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.

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.

Two-order parameters theory of the metal-insulator phase transition kinetics in the magnetic field

Science.gov (United States)

Dubovskii, L. B.

2018-05-01

The metal-insulator phase transition is considered within the framework of the Ginzburg-Landau approach for the phase transition described with two coupled order parameters. One of the order parameters is the mass density which variation is responsible for the origin of nonzero overlapping of the two different electron bands and the appearance of free electron carriers. This transition is assumed to be a first-order phase one. The free electron carriers are described with the vector-function representing the second-order parameter responsible for the continuous phase transition. This order parameter determines mostly the physical properties of the metal-insulator transition and leads to a singularity of the surface tension at the metal-insulator interface. The magnetic field is involved into the consideration of the system. The magnetic field leads to new singularities of the surface tension at the metal-insulator interface and results in a drastic variation of the phase transition kinetics. A strong singularity in the surface tension results from the Landau diamagnetism and determines anomalous features of the metal-insulator transition kinetics.

Frontiers of 4d- and 5d-transition metal oxides

CERN Document Server

Cao, Gang

2013-01-01

This book is aimed at advanced undergraduates, graduate students and other researchers who possess an introductory background in materials physics and/or chemistry, and an interest in the physical and chemical properties of novel materials, especially transition metal oxides.New materials often exhibit novel phenomena of great fundamental and technological importance. Contributing authors review the structural, physical and chemical properties of notable 4d- and 5d-transition metal oxides discovered over the last 10 years. These materials exhibit extraordinary physical properties that differ s

Topotactic Metal-Insulator Transition in Epitaxial SrFeO x Thin Films

International Nuclear Information System (INIS)

Khare, Amit; Shin, Dongwon; Yoo, Tae Sup; Kim, Minu; Kang, Tae Dong

2017-01-01

Multivalent transition metal oxides provide fascinating and rich physics related to oxygen stoichiometry. In particular, the adoptability of various valence states of transition metals enables perovskite oxides to display mixed (oxygen) ionic and electronic conduction and catalytic activity useful in many practical applications, including solid-oxide fuel cells (SOFCs), rechargeable batteries, gas sensors, and memristive devices. For proper realization of the ionic conduction and catalytic activity, it is essential to understand the reversible oxidation and reduction process, which is governed by oxygen storage/release steps in oxides. Topotactic phase transformation facilitates the redox process in perovskites with specific oxygen vacancy ordering by largely varying the oxygen concentration of a material without losing the lattice framework. The concentration and diffusion of oxide ions (O 2– ), the valence state of the transition metal cations, and the thermodynamic structural integrity together provide fundamental understanding and ways to explicitly control the redox reaction.[6] In addition, it offers an attractive route for tuning the emergent physical properties of transition metal oxides, via strong coupling between the crystal lattice and electronic structure.

Shape transition and coexistence in neutron-deficient rare earth isotopes

CERN Multimedia

We propose to study spectroscopic quadrupole moments of excited states and electromagnetic transition rates between them in the neutron-deficient rare earth nuclei $^{140}$Sm and $^{142}$Gd using projectile Coulomb excitation at energies of 4.7 MeV per nucleon. The rare earth nuclei below the N=82 shell closure form one of the few regions of the nuclear chart where oblate shapes are expected to occur near the ground state. Nuclear shapes are expected to change rapidly in this region, with coexistence of oblate and prolate shapes in some nuclei. The measurement of electromagnetic matrix elements represents therefore a particularly sensitive test of theoretical nuclear structure models.

Catalytic olefin polymerization with early transition metal compounds

OpenAIRE

Eshuis, Johan Jan Willem

1991-01-01

The catalysis of organic reactions by soluble metal complexes has become a major tool in synthesis, both in the laboratory and in the chemical industry. Processes catalyzed by transition metal complexes include carbonylation, olefin polymerization, olefin addition, olefin oxidation and alkane and arene oxidation. Traditionally, heterogeneous catalysts have been used for the production of large-scale commodity chemicals such as methanol and ammonia and in the production of high octane gasoline...

Cell complexes of transition metals in biochemistry and medicine

International Nuclear Information System (INIS)

Voloshin, Ya.Z.; Varzatskij, O.A.; Bubnov, Yu.N.

2007-01-01

Basic directions and prospects of use of cell complexes of transition metals in medicine and biochemistry are considered: incapsulation of radioactive metal ions for radiotherapy and diagnostics; preparation of contrast compounds for magnetic resonance tomography, antidotes and pharmaceutical preparation of prolonged effect, preparations for boron-neutron-capture therapy of neoplasms, antioxidants; membrane transport of metal ions; study of interaction of cell metal complexes with nucleic acids; possibility of use of self-assembly of cell complexes for imitation of ligases and use of clathrochelates as linkers; design of inhibitors of viruses for AIDS therapy [ru

Rational Design of Two-Dimensional Metallic and Semiconducting Spintronic Materials Based on Ordered Double-Transition-Metal MXenes

KAUST Repository

Dong, Liang

2016-12-30

Two-dimensional (2D) materials that display robust ferromagnetism have been pursued intensively for nanoscale spintronic applications, but suitable candidates have not been identified. Here we present theoretical predictions on the design of ordered double-transition-metal MXene structures to achieve such a goal. On the basis of the analysis of electron filling in transition-metal cations and first-principles simulations, we demonstrate robust ferromagnetism in Ti2MnC2Tx monolayers regardless of the surface terminations (T = O, OH, and F), as well as in Hf2MnC2O2 and Hf2VC2O2 monolayers. The high magnetic moments (3–4 μB/unit cell) and high Curie temperatures (495–1133 K) of these MXenes are superior to those of existing 2D ferromagnetic materials. Furthermore, semimetal-to-semiconductor and ferromagnetic-to-antiferromagnetic phase transitions are predicted to occur in these materials in the presence of small or moderate tensile in-plane strains (0–3%), which can be externally applied mechanically or internally induced by the choice of transition metals.

Electronic Structure of Rare-Earth Metals. II. Positron Annihilation

DEFF Research Database (Denmark)

Williams, R. W.; Mackintosh, Allan

1968-01-01

of Loucks shows that the independent-particle model gives a good first approximation to the angular distribution, although correlation effects probably smear out some of the structure. The angular distributions from the heavy rare-earth metals are very similar to that from Y and can be understood....... In the spiral phase of Ho, the structure in the c-axis distribution is much reduced, indicating that the Fermi surface is substantially modified by the magnetic ordering, as expected. The photon distribution from the equiatomic Ho-Er alloy is very similar to those from the constituent metals, although...

Edge Delamination of Monolayer Transition Metal Dichalcogenides.

Science.gov (United States)

Ly, Thuc Hue; Yun, Seok Joon; Thi, Quoc Huy; Zhao, Jiong

2017-07-25

Delamination of thin films from the supportive substrates is a critical issue within the thin film industry. The emergent two-dimensional, atomic layered materials, including transition metal dichalcogenides, are highly flexible; thus buckles and wrinkles can be easily generated and play vital roles in the corresponding physical properties. Here we introduce one kind of patterned buckling behavior caused by the delamination from a substrate initiated at the edges of the chemical vapor deposition synthesized monolayer transition metal dichalcogenides, led by thermal expansion mismatch. The atomic force microscopy and optical characterizations clearly showed the puckered structures associated with the strain, whereas the transmission electron microscopy revealed the special sawtooth-shaped edges, which break the geometrical symmetry for the buckling behavior of hexagonal samples. The condition of the edge delamination is in accordance with the fracture behavior of thin film interfaces. This edge delamination and buckling process is universal for most ultrathin two-dimensional materials, which requires more attention in various future applications.

The atomic structure of transition metal clusters

International Nuclear Information System (INIS)

Riley, S.J.

1995-01-01

Chemical reactions are used to probe the atomic (geometrical) structure of isolated clusters of transition metal atoms. The number of adsorbate molecules that saturate a cluster, and/or the binding energy of molecules to cluster surfaces, are determined as a function of cluster size. Systematics in these properties often make it possible to propose geometrical structures consistent with the experimental observations. We will describe how studies of the reactions of cobalt and nickel clusters with ammonia, water, and nitrogen provide important and otherwise unavailable structural information. Specifically, small (less than 20 atoms) clusters of cobalt and nickel atoms adopt entirely different structures, the former having packing characteristic of the bulk and the latter having pentagonal symmetry. These observations provide important input for model potentials that attempt to describe the local properties of transition metals. In particular, they point out the importance of a proper treatment of d-orbital binding in these systems, since cobalt and nickel differ so little in their d-orbital occupancy

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...

Metal non-metal transitions in doped semiconductors

International Nuclear Information System (INIS)

Brezini, A.

1989-12-01

A disordered Hubbard model with diagonal disorder is used to examine the electron localization effects associated with both disorder and electron-electron interaction. Extensive results are reported on the ground state properties and compared with other theories. In particular two regimes are observed; when the electron-electron interaction U is greater than the disorder parameter and when is smaller. Furthermore the effect of including conduction-band minima into the calculation of metal-insulator transitions in doped Si and Ge is investigated with use of Berggren approach. Good agreement with experiments are found when both disorder and interactions are included. (author). 37 refs, 7 figs, 3 tabs

First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0 0 0 1) surfaces

International Nuclear Information System (INIS)

Wang, Zhiwen; Guo, Xinjun; Wu, Mingyi; Sun, Qiang; Jia, Yu

2014-01-01

First-principles calculations within the density functional theory (DFT) have been carried out to study hydrogen molecules dissociation and diffusion on clean and transition metals (TMs) doped Mg(0 0 0 1) surfaces following Pozzo et al. work. Firstly, the stability of Mg(0 0 0 1) surface doped with transition metals atom has been studied. The results showed that transition metals on the left of the table tend to substitute Mg in the second layer, while the other transition metals prefer to substitute Mg in the first layer. Secondly, we studied hydrogen molecules dissociation and diffusion on clean and Mg(0 0 0 1) surfaces which the transition metal atoms substituted both in the first layer and second layer. When transition metal atoms substitute in the first layer, the results agree with the Pozzo et al. result; when transition metal atoms substitute in the second layer, the results showed that the transition metals on the left of the periodic table impact on the dissociation barriers is less. However, for the transition metals (Mn, Fe, Co, Ni) on the right, there is a great impact on the barriers. The transition metals doped surfaces bind the dissociated H atoms loosely, making them easily diffused. The results further reveal that the Fe dopant on the Mg surface is the best choice for H 2 dissociation and hydrogen storage.

A System of Three Super Earths Transiting the Late K-Dwarf GJ 9827 at 30 pc

Science.gov (United States)

Rodriguez, Joseph E.; Vanderburg, Andrew; Eastman, Jason D.; Mann, Andrew W.; Crossfield, Ian J. M.; Ciardi, David R.; Latham, David W.; Quinn, Samuel N.

2018-02-01

We report the discovery of three small transiting planets orbiting GJ 9827, a bright (K = 7.2) nearby late K-type dwarf star. GJ 9827 hosts a 1.62 ± 0.11 {R}\\oplus super Earth on a 1.2 day period, a {1.269}-0.089+0.087 {R}\\oplus super Earth on a 3.6 day period, and a 2.07 ± 0.14 {R}\\oplus super Earth on a 6.2 day period. The radii of the planets transiting GJ 9827 span the transition between predominantly rocky and gaseous planets, and GJ 9827 b and c fall in or close to the known gap in the radius distribution of small planets between these populations. At a distance of 30 pc, GJ 9827 is the closest exoplanet host discovered by K2 to date, making these planets well-suited for atmospheric studies with the upcoming James Webb Space Telescope. The GJ 9827 system provides a valuable opportunity to characterize interior structure and atmospheric properties of coeval planets spanning the rocky to gaseous transition.

Development of dissimilar metal transition joint by hot bond rolling

International Nuclear Information System (INIS)

Kurokawa, Hiroyuki; Nakasuji, Kazuyuki; Kajimura, Haruhiko; Nagai, Takayuki; Takeda, Seiichiro.

1997-01-01

Metallurgically bonded transition joints which enable to connect reprocessing equipments made of superior corrosion resistant valve metals (Ti-5Ta, Zr or Ti) to stainless steel piping are required for nuclear fuel reprocessing plants. The authors have developed dissimilar transition joints made of stainless steel and Ti-5Ta, Zr or Ti with an insert metal of Ta by the hot bond rolling process of clad bars and clad pipes, using a newly developed mill called 'rotary reduction mill'. This report presents the manufacturing process of dissimilar transition joints produced from the clad pipe with three layers by the hot bond rolling. First, the method of hot bond rolling of clad pipe is proposed. Then, the mechanical and corrosion properties of the dissimilar transition joints are evaluated in detail by carrying out various tests. Finally, the rolling properties in the clad pipe method are discussed. (author)

Janus monolayers of transition metal dichalcogenides

KAUST Repository

Lu, Ang-Yu

2017-05-15

Structural symmetry-breaking plays a crucial role in determining the electronic band structures of two-dimensional materials. Tremendous efforts have been devoted to breaking the in-plane symmetry of graphene with electric fields on AB-stacked bilayers or stacked van der Waals heterostructures. In contrast, transition metal dichalcogenide monolayers are semiconductors with intrinsic in-plane asymmetry, leading to direct electronic bandgaps, distinctive optical properties and great potential in optoelectronics. Apart from their in-plane inversion asymmetry, an additional degree of freedom allowing spin manipulation can be induced by breaking the out-of-plane mirror symmetry with external electric fields or, as theoretically proposed, with an asymmetric out-of-plane structural configuration. Here, we report a synthetic strategy to grow Janus monolayers of transition metal dichalcogenides breaking the out-of-plane structural symmetry. In particular, based on a MoS2 monolayer, we fully replace the top-layer S with Se atoms. We confirm the Janus structure of MoSSe directly by means of scanning transmission electron microscopy and energy-dependent X-ray photoelectron spectroscopy, and prove the existence of vertical dipoles by second harmonic generation and piezoresponse force microscopy measurements.

Defect-Tolerant Monolayer Transition Metal Dichalcogenides

DEFF Research Database (Denmark)

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

2016-01-01

Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with a lower tendency to form defect induced deep gap states are termed defect-tolerant. Here we provide a systematic first...... 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......-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...

Metal-insulator transition and superconductivity in heavily boron-doped diamond and related materials

Energy Technology Data Exchange (ETDEWEB)

Achatz, Philipp

2009-05-15

During this PhD project, the metal-insulator transition and superconductivity of highly boron-doped single crystal diamond and related materials have been investigated. The critical boron concentration n{sub c} for the metal-insulator transition was found to be the same as for the normal-superconductor transition. All metallic samples have been found to be superconducting and we were able to link the occurence of superconductivity to the proximity to the metal-insulator transition. For this purpose, a scaling law approach based on low temperature transport was proposed. Furthermore, we tried to study the nature of the superconductivity in highly boron doped single crystal diamond. Raman spectroscopy measurements on the isotopically substituted series suggest that the feature occuring at low wavenumbers ({approx} 500 cm{sup -1}) is the A1g vibrational mode associated with boron dimers. Usual Hall effect measurements yielded a puzzling situation in metallic boron-doped diamond samples, leading to carrier concentrations up to a factor 10 higher than the boron concentration determined by secondary ion mass spectroscopy (SIMS). The low temperature transport follows the one expected for a granular metal or insulator, depending on the interplay of intergranular and intragranular (tunneling) conductance. The metal-insulator transition takes place at a critical conductance g{sub c}. The granularity also influences significantly the superconducting properties by introducing the superconducting gap {delta} in the grain and Josephson coupling J between superconducting grains. A peak in magnetoresistance is observed which can be explained by superconducting fluctuations and the granularity of the system. Additionally we studied the low temperature transport of boron-doped Si samples grown by gas immersion laser doping, some of which yielded a superconducting transition at very low temperatures. Furthermore, preliminary results on the LO-phonon-plasmon coupling are shown for the

Metal-insulator transition and superconductivity in heavily boron-doped diamond and related materials

International Nuclear Information System (INIS)

Achatz, Philipp

2009-01-01

During this PhD project, the metal-insulator transition and superconductivity of highly boron-doped single crystal diamond and related materials have been investigated. The critical boron concentration n c for the metal-insulator transition was found to be the same as for the normal-superconductor transition. All metallic samples have been found to be superconducting and we were able to link the occurence of superconductivity to the proximity to the metal-insulator transition. For this purpose, a scaling law approach based on low temperature transport was proposed. Furthermore, we tried to study the nature of the superconductivity in highly boron doped single crystal diamond. Raman spectroscopy measurements on the isotopically substituted series suggest that the feature occuring at low wavenumbers (∼ 500 cm -1 ) is the A1g vibrational mode associated with boron dimers. Usual Hall effect measurements yielded a puzzling situation in metallic boron-doped diamond samples, leading to carrier concentrations up to a factor 10 higher than the boron concentration determined by secondary ion mass spectroscopy (SIMS). The low temperature transport follows the one expected for a granular metal or insulator, depending on the interplay of intergranular and intragranular (tunneling) conductance. The metal-insulator transition takes place at a critical conductance g c . The granularity also influences significantly the superconducting properties by introducing the superconducting gap Δ in the grain and Josephson coupling J between superconducting grains. A peak in magnetoresistance is observed which can be explained by superconducting fluctuations and the granularity of the system. Additionally we studied the low temperature transport of boron-doped Si samples grown by gas immersion laser doping, some of which yielded a superconducting transition at very low temperatures. Furthermore, preliminary results on the LO-phonon-plasmon coupling are shown for the first time in aluminum

Phase-field model of insulator-to-metal transition in VO2 under an electric field

Science.gov (United States)

Shi, Yin; Chen, Long-Qing

2018-05-01

The roles of an electric field and electronic doping in insulator-to-metal transitions are still not well understood. Here we formulated a phase-field model of insulator-to-metal transitions by taking into account both structural and electronic instabilities as well as free electrons and holes in VO2, a strongly correlated transition-metal oxide. Our phase-field simulations demonstrate that in a VO2 slab under a uniform electric field, an abrupt universal resistive transition occurs inside the supercooling region, in sharp contrast to the conventional Landau-Zener smooth electric breakdown. We also show that hole doping may decouple the structural and electronic phase transitions in VO2, leading to a metastable metallic monoclinic phase which could be stabilized through a geometrical confinement and the size effect. This work provides a general mesoscale thermodynamic framework for understanding the influences of electric field, electronic doping, and stress and strain on insulator-to-metal transitions and the corresponding mesoscale domain structure evolution in VO2 and related strongly correlated systems.

Effect of rare earth metal on the spin-orbit torque in magnetic heterostructures

Energy Technology Data Exchange (ETDEWEB)

Ueda, Kohei; Pai, Chi-Feng; Tan, Aik Jun; Mann, Maxwell; Beach, Geoffrey S. D., E-mail: gbeach@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2016-06-06

We report the effect of the rare earth metal Gd on current-induced spin-orbit torques (SOTs) in perpendicularly magnetized Pt/Co/Gd heterostructures, characterized using harmonic measurements and spin-torque ferromagnetic resonance (ST-FMR). By varying the Gd metal layer thickness from 0 nm to 8 nm, harmonic measurements reveal a significant enhancement of the effective fields generated from the Slonczewski-like and field-like torques. ST-FMR measurements confirm an enhanced effective spin Hall angle and show a corresponding increase in the magnetic damping constant with increasing Gd thickness. These results suggest that Gd plays an active role in generating SOTs in these heterostructures. Our finding may lead to spin-orbitronics device application such as non-volatile magnetic random access memory, based on rare earth metals.

Universal Quantum Criticality in the Metal-Insulator Transition of Two-Dimensional Interacting Dirac Electrons

Directory of Open Access Journals (Sweden)

Yuichi Otsuka

2016-03-01

Full Text Available The metal-insulator transition has been a subject of intense research since Mott first proposed that the metallic behavior of interacting electrons could turn to an insulating one as electron correlations increase. Here, we consider electrons with massless Dirac-like dispersion in two spatial dimensions, described by the Hubbard models on two geometrically different lattices, and perform numerically exact calculations on unprecedentedly large systems that, combined with a careful finite-size scaling analysis, allow us to explore the quantum critical behavior in the vicinity of the interaction-driven metal-insulator transition. Thereby, we find that the transition is continuous, and we determine the quantum criticality for the corresponding universality class, which is described in the continuous limit by the Gross-Neveu model, a model extensively studied in quantum field theory. Furthermore, we discuss a fluctuation-driven scenario for the metal-insulator transition in the interacting Dirac electrons: The metal-insulator transition is triggered only by the vanishing of the quasiparticle weight, not by the Dirac Fermi velocity, which instead remains finite near the transition. This important feature cannot be captured by a simple mean-field or Gutzwiller-type approximate picture but is rather consistent with the low-energy behavior of the Gross-Neveu model.

Polymer derived non-oxide ceramics modified with late transition metals.

Science.gov (United States)

Zaheer, Muhammad; Schmalz, Thomas; Motz, Günter; Kempe, Rhett

2012-08-07

This tutorial review highlights the methods for the preparation of metal modified precursor derived ceramics (PDCs) and concentrates on the rare non-oxide systems enhanced with late transition metals. In addition to the main synthetic strategies for modified SiC and SiCN ceramics, an overview of the morphologies, structures and compositions of both, ceramic materials and metal (nano) particles, is presented. Potential magnetic and catalytic applications have been discussed for the so manufactured metal containing non-oxide ceramics.

Technique for recovering rare-earth metals from spent sintered Nd-Fe-B magnets without external heating

Directory of Open Access Journals (Sweden)

Ryo Sasai

2016-06-01

Full Text Available To selectively recover rare-earth metals with higher purity from spent sintered Nd-Fe-B magnets without external heating, we investigated the mechano-chemical treatment of spent sintered Nd-Fe-B magnet powder with a reaction solution of HCl and (COOH2 at room temperature. The results of various experiments showed that the mechano-chemical treatment with HCl and (COOH2 is very effective for recovering the rare-earth metals contained in spent sintered Nd-Fe-B magnet powder; the recovery rate and purity of the rare-earth metals were 95.3 and 95.0 mass%, respectively, under optimal conditions ([HCl] = 0.2 mol/dm3 and [(COOH2] = 0.25 mol/dm3.

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

DEFF Research Database (Denmark)

Tritsaris, Georgios; Nørskov, Jens Kehlet; Rossmeisl, Jan

2011-01-01

We use density functional theory calculations to study the oxygen reduction reaction and methanol activation on selenium and sulfur-containing transition metal surfaces. With ruthenium selenium as a starting point, we study the effect of the chalcogen on the activity, selectivity and stability...... of the catalyst. Ruthenium surfaces with moderate content of selenium are calculated active for the oxygen reduction reaction, and insensitive to methanol. A significant upper limit for the activity of transition metal chalcogenides is estimated....

Magnetic Ground State Properties of Transition Metals

DEFF Research Database (Denmark)

Andersen, O. K.; Madsen, J.; Poulsen, U. K.

1977-01-01

We review a simple one-electron theory of the magnetic and cohesive properties of ferro- and nearly ferromagnetic transition metals at 0 K. The theory is based on the density functional formalism, it makes use of the local spin density and atomic sphere approximations and it may, with further app...

Observation of vapor pressure enhancement of rare-earth metal-halide salts in the temperature range relevant to metal-halide lamps

Energy Technology Data Exchange (ETDEWEB)

Curry, J. J.; Henins, A.; Hardis, J. E. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Estupinan, E. G. [Osram Sylvania Inc., Beverly, Massachusetts 01915 (United States); Lapatovich, W. P. [Independent Consultant, 51 Pye Brook Lane, Boxford, Massachusetts 01921 (United States); Shastri, S. D. [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

2012-02-20

Total vapor-phase densities of Dy in equilibrium with a DyI{sub 3}/InI condensate and Tm in equilibrium with a TmI{sub 3}/TlI condensate have been measured for temperatures between 900 K and 1400 K. The measurements show strong enhancements in rare-earth vapor densities compared to vapors in equilibrium with the pure rare-earth metal-halides. The measurements were made with x-ray induced fluorescence on the sector 1-ID beam line at the Advanced Photon Source. The temperature range and salt mixtures are relevant to the operation of metal-halide high-intensity discharge lamps.

The magnetoresistivity of some rare-earth metals

International Nuclear Information System (INIS)

Webber, G.D.

1978-10-01

The thesis describes measurements of the low temperature transverse magnetoresistivities of single crystals of rare-earth metals in magnetic fields up to 8 Tesla. A general introduction to the rare-earths, their magnetic properties and a review of the basic theory and mechanism of magnetoresistivity is given. Details of the crystal structure, growth of single crystals and sample mounting method follow. The experimental equipment and measuring techniques are then described. The low temperature transverse magnetoresistivity of polycrystalline lanthanum and single crystal praseodymium for the temperature range 4.2 - 30K is measured. The separation of the spin-disorder and Fermi-surface orbital effect contributions are described and the theoretical and experimental spin-disorder values compared. Magnetoresistivity measurements for neodymium single crystals (4.2 - 30K) are compared with the magnetic properties determined from neutron diffraction studies. Results for gadolinium single crystals (4.2 - 200K) are compared for two different impurity levels and with previous work. (UK)

Raman scattering in transition metal compounds: Titanium and compounds of titanium

Energy Technology Data Exchange (ETDEWEB)

Jimenez, J.; Ederer, D.L.; Shu, T. [Tulane Univ., New Orleans, LA (United States)] [and others

1997-04-01

The transition metal compounds form a very interesting and important set of materials. The diversity arises from the many states of ionization the transition elements may take when forming compounds. This variety provides ample opportunity for a large class of materials to have a vast range of electronic and magnetic properties. The x-ray spectroscopy of the transition elements is especially interesting because they have unfilled d bands that are at the bottom of the conduction band with atomic like structure. This group embarked on the systematic study of transition metal sulfides and oxides. As an example of the type of spectra observed in some of these compounds they have chosen to showcase the L{sub II, III} emission and Raman scattering in some titanium compounds obtained by photon excitation.

Air-stable compact of cobalt-rare earth alloy particles and method

International Nuclear Information System (INIS)

Smeggil, J.C.; Charles, R.J.

1975-01-01

A process is described for producing novel air-stable magnetic products. An organometallic compound which decomposes at a temperature below 500 0 C is mixed with particles of a transition metal-rare earth alloy. The resulting mixture is pressed to form a green body, which is then heated to decompose the organometallic compound to produce a metal vapor that deposits an interconnecting metal coating on the exposed surfaces of the pressed particles. (U.S.)

Effect of Rare Earth Metals on the Microstructure of Al-Si Based Alloys

Directory of Open Access Journals (Sweden)

Saleh A. Alkahtani

2016-01-01

Full Text Available The present study was performed on A356 alloy [Al-7 wt %Si 0.0.35 wt %Mg]. To that La and Ce were added individually or combined up to 1.5 wt % each. The results show that these rare earth elements affect only the alloy melting temperature with no marked change in the temperature of Al-Si eutectic precipitation. Additionally, rare earth metals have no modification effect up to 1.5 wt %. In addition, La and Ce tend to react with Sr leading to modification degradation. In order to achieve noticeable modification of eutectic Si particles, the concentration of rare earth metals should exceed 1.5 wt %, which simultaneously results in the precipitation of a fairly large volume fraction of insoluble intermetallics. The precipitation of these complex intermetallics is expected to have a negative effect on the alloy performance.

Investigation of Ternary Transition-Metal Nitride Systems by Reactive Cosputtering

NARCIS (Netherlands)

Dover, R.B. Van; Hessen, B.; Werder, D.; Chen, C.-H.; Felder, R.J.

1993-01-01

A reactive dc cosputtering technique has been used to evaluate compound formation in bimetallic transition-metal nitride systems. A wide range in M-M’ composition can be studied in a single deposition run, and the method is applicable to nonalloying metal combinations. Using this technique, it was

Experimental demonstration of efficient and selective population transfer and qubit distillation in a rare-earth-metal-ion-doped crystal

International Nuclear Information System (INIS)

Rippe, Lars; Nilsson, Mattias; Kroell, Stefan; Klieber, Robert; Suter, Dieter

2005-01-01

In optically controlled quantum computers it may be favorable to address different qubits using light with different frequencies, since the optical diffraction does not then limit the distance between qubits. Using qubits that are close to each other enables qubit-qubit interactions and gate operations that are strong and fast in comparison to qubit-environment interactions and decoherence rates. However, as qubits are addressed in frequency space, great care has to be taken when designing the laser pulses, so that they perform the desired operation on one qubit, without affecting other qubits. Complex hyperbolic secant pulses have theoretically been shown to be excellent for such frequency-addressed quantum computing [I. Roos and K. Molmer, Phys. Rev. A 69, 022321 (2004)] - e.g., for use in quantum computers based on optical interactions in rare-earth-metal-ion-doped crystals. The optical transition lines of the rare-earth-metal-ions are inhomogeneously broadened and therefore the frequency of the excitation pulses can be used to selectively address qubit ions that are spatially separated by a distance much less than a wavelength. Here, frequency-selective transfer of qubit ions between qubit states using complex hyperbolic secant pulses is experimentally demonstrated. Transfer efficiencies better than 90% were obtained. Using the complex hyperbolic secant pulses it was also possible to create two groups of ions, absorbing at specific frequencies, where 85% of the ions at one of the frequencies was shifted out of resonance with the field when ions in the other frequency group were excited. This procedure of selecting interacting ions, called qubit distillation, was carried out in preparation for two-qubit gate operations in the rare-earth-metal-ion-doped crystals. The techniques for frequency-selective state-to-state transfer developed here may be also useful also for other quantum optics and quantum information experiments in these long-coherence-time solid

Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces

Energy Technology Data Exchange (ETDEWEB)

Jones, G

2011-08-18

Using density functional theory calculations we show that the adsorption energies for C{sub 2}H{sub x}-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH{sub x}-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

High-pressure metallization of FeO and implications for the earth's core

Science.gov (United States)

Knittle, Elise; Jeanloz, Raymond

1986-01-01

The phase diagram of FeO has been experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock-wave and diamond-cell techniques. A metallic phase of FeO is observed at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the earth's outer core, in accord with the geochemical predictions of Ringwood (1977 and 1979). The high pressures necessary for this metallization suggest that the core has acquired its composition well after the initial stages of the earth's accretion. Direct experimental observations at elevated pressures and temperatures indicate that core-forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Terrestrial magma ocean and core segregation in the earth

Science.gov (United States)

Ohtani, Eiji; Yurimoto, Naoyoshi

1992-01-01

According to the recent theories of formation of the earth, the outer layer of the proto-earth was molten and the terrestrial magma ocean was formed when its radius exceeded 3000 km. Core formation should have started in this magma ocean stage, since segregation of metallic iron occurs effectively by melting of the proto-earth. Therefore, interactions between magma, mantle minerals, and metallic iron in the magma ocean stage controlled the geochemistry of the mantle and core. We have studied the partitioning behaviors of elements into the silicate melt, high pressure minerals, and metallic iron under the deep upper mantle and lower mantle conditions. We employed the multi-anvil apparatus for preparing the equilibrating samples in the ranges from 16 to 27 GPa and 1700-2400 C. Both the electron probe microanalyzer (EPMA) and the Secondary Ion Mass spectrometer (SIMS) were used for analyzing the run products. We obtained the partition coefficients of various trace elements between majorite, Mg-perovskite, and liquid, and magnesiowustite, Mg-perovskite, and metallic iron. The examples of the partition coefficients of some key elements are summarized in figures, together with the previous data. We may be able to assess the origin of the mantle abundances of the elements such as transition metals by using the partitioning data obtained above. The mantle abundances of some transition metals expected by the core-mantle equilibrium under the lower mantle conditions cannot explain the observed abundance of some elements such as Mn and Ge in the mantle. Estimations of the densities of the ultrabasic magma Mg-perovskite at high pressure suggest existence of a density crossover in the deep lower mantle; flotation of Mg-perovskite occurs in the deep magma ocean under the lower mantle conditions. The observed depletion of some transition metals such as V, Cr, Mn, Fe, Co, and Ni in the mantle may be explained by the two stage process, the core-mantle equilibrium under the lower

Studies of Metal-Metal Bonded Compounds in Catalysis

Energy Technology Data Exchange (ETDEWEB)

Berry, John F. [Univ. of Wisconsin, Madison, WI (United States)

2018-01-19

The overall goals of this research are (1) to define the fundamental coordination chemistry underlying successful catalytic transformations promoted by metal-metal bonded compounds, and (2) to explore new chemical transformations that occur at metal-metal bonded sites that could lead to the discovery of new catalytic processes. Transformations of interest include metal-promoted reactions of carbene, nitrene, or nitrido species to yield products with new C–C and C–N bonds, respectively. The most promising suite of transition metal catalysts for these transformations is the set of metal-metal bonded coordination compounds of Ru and Rh of the general formula M₂(ligand)₄, where M = Ru or Rh and ligand = a monoanionic, bridging ligand such as acetate. Development of new catalysts and improvement of catalytic conditions have been stymied by a general lack of knowledge about the nature of highly reactive intermediates in these reactions, the knowledge that is to be supplied by this work. Our three specific objectives for this year have been (A) to trap, isolate, and characterize new reactive intermediates of general relevance to catalysis, (B) to explore the electronic structure and reactivity of these unusual species, and how these two properties are interrelated, and (C) to use our obtained mechanistic knowledge to design new catalysts with a focus on Earth-abundant first-row transition metal compounds.

Nanostructure sensitization of transition metal oxides for visible-light photocatalysis

Directory of Open Access Journals (Sweden)

Hongjun Chen

2014-05-01

Full Text Available To better utilize the sunlight for efficient solar energy conversion, the research on visible-light active photocatalysts has recently attracted a lot of interest. The photosensitization of transition metal oxides is a promising approach for achieving effective visible-light photocatalysis. This review article primarily discusses the recent progress in the realm of a variety of nanostructured photosensitizers such as quantum dots, plasmonic metal nanostructures, and carbon nanostructures for coupling with wide-bandgap transition metal oxides to design better visible-light active photocatalysts. The underlying mechanisms of the composite photocatalysts, e.g., the light-induced charge separation and the subsequent visible-light photocatalytic reaction processes in environmental remediation and solar fuel generation fields, are also introduced. A brief outlook on the nanostructure photosensitization is also given.

Magnetoelectric coupling effect in transition metal modified polycrystalline BiFeO3 thin films

International Nuclear Information System (INIS)

Sreenivas Puli, Venkata; Kumar Pradhan, Dhiren; Gollapudi, Sreenivasulu; Coondoo, Indrani; Panwar, Neeraj; Adireddy, Shiva; Chrisey, Douglas B.; Katiyar, Ram S.

2014-01-01

Rare-earth (Sm) and transition metal (Co) modified polycrystalline BiFeO 3 (BFO) thin films have been deposited on Pt/TiO 2 /SiO 2 /Si substrate successfully through pulsed laser deposition (PLD) technique. Piezoelectric, leakage current and temperature dependent dielectric and magnetic behaviour were investigated for the films. Typical “butterfly-shaped” loop were observed in BSFCO films with an effective piezoelectric constant (d 33 ) ∼94 pm/V at 0.6 MV/cm. High dielectric constant ∼900 and low dielectric loss ∼0.25 were observed at room temperature. M–H loops have shown relatively high saturation magnetization ∼35 emu/cm 3 at a maximum field of H ∼20 kOe. Enhanced magnetoelectric coupling response is observed under applied magnetic field. The multiferroic, piezoelectric, leakage current behaviours were explored. Such studies should be helpful in designing multiferroic materials based on BSFCO films. - Highlights: • Transition metal modified polycrystalline BiFeO 3 thin films prepared using PLD. • High ME-coupling response was observed in co-substituted BiFeO 3 thin films. • High magnetization ∼35 emu/cm 3 at a maximum field of H ∼20 kOe. • Low leakage current might be due to co-substitution in BiFeO 3 thin films. • A notable piezoelectric constant d 33 ∼94 pm/V was found in BiFeO 3 thin films

Synchrotron Diffraction Studies of Spontaneous Magnetostriction in Rare Earth Transition Metal Compounds

International Nuclear Information System (INIS)

Ning Yang

2004-01-01

Thermal expansion anomalies of R 2 Fe 14 B and R 2 Fe 17 C x (x = 0,2) (R Y, Nd, Gd, Tb, Er) stoichiometric compounds are studied with high-energy synchrotron X-ray powder diffraction using Debye-Schemer geometry in temperature range 10K to 1000K. Large spontaneous magnetostriction up to their Curie temperatures (T c ) is observed. The a-axes show relatively larger invar effects than c-axes in the R 2 Fe 14 B compounds whereas the R 2 Fe 17 C x show the contrary anisotropies. The iron sub-lattice is shown to dominate the spontaneous magnetostriction of the compounds. The contribution of the rare earth sublattice is roughly proportional to the spin magnetic moment of the rare earth in the R 2 Fe 14 B compounds but in R 2 Fe 17 C x , the rare earth sub-lattice contribution appears more likely to be dominated by the local bonding. The calculation of spontaneous magnetostrain of bonds shows that the bonds associated with Fe(j2) sites in R 2 Fe 14 B and the dumbbell sites in R 2 Fe 17 C x have larger values, which is strongly related to their largest magnetic moment and Wigner-Seitz atomic cell volume. The roles of the carbon atoms in increasing the Curie temperatures of the R 2 Fe 17 compounds are attributed to the increased separation of Fe hexagons. The R 2 Fe 17 and R 2 Fe 14 B phases with magnetic rare earth ions also show anisotropies of thermal expansion above T c . For R 2 Fe 17 and R 2 Fe 14 B the a a /a c > 1 whereas the anisotropy is reversed with the interstitial carbon in R 2 Fe 17 . The average bond magnetostrain is shown to be a possible predictor of the magnetic moment of Fe sites in the compounds. Both of the theoretical and phenomenological models on spontaneous magnetostriction are discussed and a Landau model on the spontaneous magnetostriction is proposed

Alkaline-earth metal bicarbonates as lixiviants for uranium (VI) under CO2 sparging

International Nuclear Information System (INIS)

Vaziri, F.; White, D.A.

1989-01-01

In recent years it has become apparent that uranium is significantly soluble in solutions of alkaline-earth metal bicarbonates -particularly those of magnesium and calcium. A system has been proposed by previous authors in which milled uranium ore is leached in a medium to which an oxidizing agent, the metal hydroxide and CO 2 are added. The alkaline-earth metal hydroxides are much more readily soluble in this medium than the corresponding carbonates. Magnesium and calcium bicarbonates are quite soluble in aqueous media at neutral or nearly neutral pH. The pH determines the relative quantities of bicarbonate and carbonate ions in the system. Even if the pH is quite low, small amounts of carbonate ion are present that can complex with the uranyl ion to produce anionic uranyl complexes. Both UO 2 (CO 3 ) 2 2- and UO 2 (CO 3 ) 3 4- complexes are known and both have a very high stability constant. Despite the appearance of several patents on the use of alkaline-earth metal ions in carbonate media as uranium lixiviants, little theoretical or experimental work on the system has been published. In view of the potential of these systems for cheap, large-scale dissolution of uranium the present contribution will discuss the theory behind this method and provide some experimental data to verify the theoretical treatment. (author)

Electric field-triggered metal-insulator transition resistive switching of bilayered multiphasic VOx

Science.gov (United States)

Won, Seokjae; Lee, Sang Yeon; Hwang, Jungyeon; Park, Jucheol; Seo, Hyungtak

2018-01-01

Electric field-triggered Mott transition of VO2 for next-generation memory devices with sharp and fast resistance-switching response is considered to be ideal but the formation of single-phase VO2 by common deposition techniques is very challenging. Here, VOx films with a VO2-dominant phase for a Mott transition-based metal-insulator transition (MIT) switching device were successfully fabricated by the combined process of RF magnetron sputtering of V metal and subsequent O2 annealing to form. By performing various material characterizations, including scanning transmission electron microscopy-electron energy loss spectroscopy, the film is determined to have a bilayer structure consisting of a VO2-rich bottom layer acting as the Mott transition switching layer and a V2O5/V2O3 mixed top layer acting as a control layer that suppresses any stray leakage current and improves cyclic performance. This bilayer structure enables excellent electric field-triggered Mott transition-based resistive switching of Pt-VOx-Pt metal-insulator-metal devices with a set/reset current ratio reaching 200, set/reset voltage of less than 2.5 V, and very stable DC cyclic switching upto 120 cycles with a great set/reset current and voltage distribution less than 5% of standard deviation at room temperature, which are specifications applicable for neuromorphic or memory device applications. [Figure not available: see fulltext.

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...

Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides

OpenAIRE

Das, Suvadip; Coulter, John E.; Manousakis, Efstratios

2014-01-01

Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...

Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces

DEFF Research Database (Denmark)

Lausche, Adam C.; Falsig, Hanne; Jensen, Anker Degn

2014-01-01

This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal...... of the oxygen through hydrotreating represents one strategy for producing commodity chemicals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hydrodeoxygenation selectivities for transition metals that are consistent with those reported in the literature...

The electrodeposition and rare earths reduction in the molten salt actinides recovery systems using liquid metal

International Nuclear Information System (INIS)

Shim, J-B.; Lee, J-H.; Kwon, S-W.; Ahn, B-G.; Woo, M-S.; Lee, B-J.; Kim, E-H.; Park, H-S.; Yoo, J-H.

2005-01-01

A pyrochemical partitioning system uses liquid metals such as cadmium and bismuth in order to recover the actinide metals from a molten salt mixture containing rare earth fission product metals. The liquid metals play roles as a cathode in the electrowinning or an extracting phase in the reductive extraction operation. The product resulting from the above operations is metal-cadmium or-bismuth alloy, which should contain the rare earth element amounts as low as possible for a transmutation purpose. In this study, the electrodeposition behaviours of uranium and lanthanide elements such as La, Ce and Nd were investigated for solid molybdenum and liquid cadmium electrodes in a molten LiCl-KCl eutectic salt. Electrochemical methods used are a cyclic voltammetry (CV) and a chronopotentiometry for monitoring the salt phase and recovering the metals, respectively. The CV graphs for monitoring the oxidizing agent CdCl 2 in the salt phase were obtained. These show a time dependently disappearance of the oxidizing agent corresponding to the formation of UCl 3 by inserting the uranium metal into the salt. Also, a sequential oxidation technique which is added at a controlled amount of the oxidizing agents into the salt phase was applied. It was found that this method is feasible for the selective reduction of the rare earths content in liquid metal alloys. (author)

Adsorbate Diffusion on Transition Metal Nanoparticles

Science.gov (United States)

2015-01-01

correlation is a Bronsted-Evans-Polanyi ( BEP )- type of correlation, similar to other BEP correlations established earlier for surface-catalyzed bond- breaking...bond-making reactions.6-9 The universal BEP -type correlation is independent of the nature of the adsorbed species and that of the metal surface. For...a certain class of surface-catalyzed reactions, the existence of a BEP -type correlation reflects a similarity between the geometry of the transition

Quantum criticality around metal-insulator transitions of strongly correlated electron systems

Science.gov (United States)

Misawa, Takahiro; Imada, Masatoshi

2007-03-01

Quantum criticality of metal-insulator transitions in correlated electron systems is shown to belong to an unconventional universality class with violation of the Ginzburg-Landau-Wilson (GLW) scheme formulated for symmetry breaking transitions. This unconventionality arises from an emergent character of the quantum critical point, which appears at the marginal point between the Ising-type symmetry breaking at nonzero temperatures and the topological transition of the Fermi surface at zero temperature. We show that Hartree-Fock approximations of an extended Hubbard model on square lattices are capable of such metal-insulator transitions with unusual criticality under a preexisting symmetry breaking. The obtained universality is consistent with the scaling theory formulated for Mott transitions and with a number of numerical results beyond the mean-field level, implying that preexisting symmetry breaking is not necessarily required for the emergence of this unconventional universality. Examinations of fluctuation effects indicate that the obtained critical exponents remain essentially exact beyond the mean-field level. It further clarifies the whole structure of singularities by a unified treatment of the bandwidth-control and filling-control transitions. Detailed analyses of the criticality, containing diverging carrier density fluctuations around the marginal quantum critical point, are presented from microscopic calculations and reveal the nature as quantum critical “opalescence.” The mechanism of emerging marginal quantum critical point is ascribed to a positive feedback and interplay between the preexisting gap formation present even in metals and kinetic energy gain (loss) of the metallic carrier. Analyses of crossovers between GLW type at nonzero temperature and topological type at zero temperature show that the critical exponents observed in (V,Cr)2O3 and κ-ET -type organic conductors provide us with evidence for the existence of the present marginal

Ortho-para-conversion of hydrogen in films of rare earth metals

International Nuclear Information System (INIS)

Zhavoronkova, K.N.; Peshkov, A.V.

1979-01-01

Investigated is specific catalytic activity of REE to clarify to what an extent the change of electron structure of the metals might influence their catalytic properties. Conducted is investigation of Sc, It, La and other lanthanides, except Eu amd Pm prepared in the form of metallic films, impowdered in vacuum of 10 -7 torr. It is established, that pape earth elements as catalysts of low-temperature ortho-para-conversion od hydrogen are divided into 2 groups, differing by mechanism of the reaction. Comparison of experimental results with the calculation results of absolute rates of paramagnetic conversion and also with investigation results of isotopjc exchange on these metals showed, that on the metals of group 1 conversjon proceeds according to chemical mechanism, and on the metals of group 2 - according to oscillating magnetic mechanism

Magnetic excitations in transition-metal ferromagnets

International Nuclear Information System (INIS)

Uemura, Y.J.

1984-01-01

A review is given on current neutron scattering experiments at Brookhaven National Laboratory on transition-metal ferromagnets Ni, Fe, Pd 2 MnSn and MnSi. The scattering intensity in constant-energy scans, observed above T/sub c/ in all of these materials, exhibited a clear peak at finite momentum transfers. Using a simple scattering function with double-Lorentzian shape, we demonstrate that this peak is a manifestation of simple diffusive spin fluctuations. Experimental results of several parameters are compared in the context of localized-moment and itinerant-electron pictures. The ratio of spin wave stiffness constant D and transition temperature kT/sub c/ is shown to be a good yardstick for the degree of itinerancy of d-electrons

Oxygen effect on the work function of electropositive metal films adsorbed on 4d and 5d-transition metals

International Nuclear Information System (INIS)

Kultashev, O.K.; Makarov, A.P.; Rozhkov, S.E.

1976-01-01

The thermionic emission method was used to study the effect of oxygen upon the work function of films of electropositive metals, Sc, Y, La and Ba on some monocrystal and polycrystalline specimens of 4d- and 5d-transition metals of groups 4-8 of the Periodic system. It was revealed that when the supports were polycrystalline and monocrystalline specimens of transition metals of Group 5 (niobium and tantalum), the work function phi of films of electropositive adsorbates dropped substantially as compared, e.g., to the phi values on the same faces of tungsten. When the concentration of the electropositive adsorbate exceeds the optimum value (in the absence of oxygen), oxygen exerts an appreciably activating action upon the work function phi of films of electropositive adsorbates on transition metals of the Groups 7 and 8. The activating action of oxygen is assumed to be due to a possibility of formation of surface interstitial structures

Rare earth metals-primary resources and prospects of processing secondary resources in India

International Nuclear Information System (INIS)

Pandey, B.D.

2015-01-01

The importance of Rare earth metals (REMs) in modern technological applications is associated with their spectroscopic and magnetic properties. The occurrence of rare earths in mixed form is commonly reported and their separation to the individual metal is a challenging task because of the similar chemical properties. The economical processing of the primary ores of rare earths is limited to a few countries and their supply at the international level is currently dominated by China. Hence assessing the present scenario of the primary resources of rare earths vis-à-vis their applications and demand is crucial at this stage, besides looking at the alternate resources to ensure availability of REMs; such aspects are covered in the manuscript. In view of the environmental concerns in the processing of ores such as monazite, xenotime, bastnasite, etc, and increasing demand of REMs, corresponding increase in demand of the raw materials has been recorded. It is therefore, necessary to utilize the end-of the-life rare earth containing materials as a rich resource by developing an appropriate recycling technology, which is emerging as a high priority area. To recover the REMs, major secondary resources such as electronic wastes, industrial wastes, spent catalysts and magnets, and phosphors powder, etc, have been considered for now. This will not only open the prospects of utilizing the wastes containing REMs, but will also limit the imports while lowering the production cost and decreasing the load on the primary reserves. The paper also examines the efficient recycling methods to recover a fairly good amount of rare earths which are relevant to India in view of the limited exploitation of the ores. Recovery of REMs from secondary resources using mechanical treatment followed by hydrometallurgical methods is prevalent and the same is reviewed in some detail. The recent R and D work pursued at CSIR-NML to extract (leaching and metal separation using some phosphatic reagents

Atomic structure of non-stoichiometric transition metal carbides

International Nuclear Information System (INIS)

Moisy-Maurice, Virginie.

1981-10-01

Different kinds of experimental studies of the atomic arrangement in non-stoichiometric transition metal carbides are proposed: the ordering of carbon vacancies and the atomic static displacements are the main subjects studied. Powder neutron diffraction on TiCsub(1-x) allowed us to determine the order-disorder transition critical temperature -Tsub(c) approximately 770 0 C- in the TiCsub(0.52-0.67) range, and to analyze at 300 K the crystal structure of long-range ordered samples. A neutron diffuse scattering quantitative study at 300 K of short-range order in TiCsub(0.76), TiCsub(0.79) and NbCsub(0.73) single crystals is presented: as in Ti 2 Csub(1+x) and Nb 6 C 5 superstructures, vacancies avoid to be on each side of a metal atom. Besides, the mean-square carbon atom displacements from their sites are small, whereas metal atoms move radially about 0.03 A away from vacancies. These results are in qualitative agreement with EXAFS measurements at titanium-K edge of TiCsub(1-x). An interpretation of ordering in term of short-range interaction pair potentials between vacancies is proposed [fr

Electrochromism in transition metal oxides

International Nuclear Information System (INIS)

Estrada, W.

1993-01-01

Electrochromism is discussed for transition metal oxides. Particularly tungsten oxide and nickel oxide are reviewed, in order to put forth the different aspects of the field. Since this phenomena has been reviewed by several authors, it is not tried to be comprehensive but rather pedagogical. The basic requirements for a material -in both non-emissive displays and energy efficiency applications- to be electrochromic, a general view of electrochromic mechanism, anodic and cathodic electrochromic materials, and current problems for a electrochromic theory are presented. (author) 45 refs., 8 figs

Phase coexistence in the metal-insulator transition of a VO2 thin film

International Nuclear Information System (INIS)

Chang, Y.J.; Koo, C.H.; Yang, J.S.; Kim, Y.S.; Kim, D.H.; Lee, J.S.; Noh, T.W.; Kim, Hyun-Tak; Chae, B.G.

2005-01-01

Vanadium dioxide (VO 2 ) shows a metal-insulator transition (MIT) near room temperature, accompanied by an abrupt resistivity change. Since the MIT of VO 2 is known to be a first order phase transition, it is valuable to check metallic and insulating phase segregation during the MIT process. We deposited (100)-oriented epitaxial VO 2 thin films on R-cut sapphire substrates. From the scanning tunneling spectroscopy (STS) spectra, we could distinguish metallic and insulating regions by probing the band gap. Optical spectroscopic analysis also supported the view that the MIT in VO 2 occurs through metal and insulator phase coexistence

Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

Science.gov (United States)

Shi, Wenwu; Wang, Zhiguo

2018-05-01

The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

The electronic and optical properties of germanium tellurite glasses containing various transition metal oxides

International Nuclear Information System (INIS)

Khan, M.N.

1988-01-01

Various transition metal oxides, such as TiO 2 , V 2 O 5 , NiO, CuO, and ZnO are added to germanium-tellurite glass and measurements are reported of the electrical conductivity, density, optical absorption, infra-red absorption spectra, and electron spin resonance. It is found that the d.c. conductivity of glasses containing the same amount of V 2 O 5 is higher than that of germanium tellurite glasses containing a similar amount of other transition metal oxides, and is due to hopping between localized states. The optical absorption measurements show that the fundamental absorption edge is a function of glass composition and the optical absorption is due to forbidden indirect transitions. From the infra-red absorption spectra, it is found that the addition of transition metal oxides does not introduce any new absorption band in the infra-red spectrum of germanium tellurite glasses. A small shift of existing absorptions toward higher wave number is observed. The ESR measurements revealed that some transition metal ions are diamagnetic while others are paramagnetic in the glass network. (author)

Uniaxial pressure-induced half-metallic ferromagnetic phase transition in LaMnO3

Science.gov (United States)

Rivero, Pablo; Meunier, Vincent; Shelton, William

2016-03-01

We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO3. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying ≃6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic pseudocubic state. The half-metallicity opens the possibility of producing colossal magnetoresistance in the stoichiometric LaMnO3 compound at significantly lower pressure compared to recently observed investigations using hydrostatic pressure.

Ionic liquids used in extraction and separation of metal ions

International Nuclear Information System (INIS)

Shen Xinghai; Xu Chao; Liu Xinqi; Chu Taiwei

2006-01-01

Ionic liquids as green solvents now have become a research hotspot in the field of separation of metal ions by solvent extraction. Experimental results of extraction of various metal ions with ionic liquids as solvents, including that of alkali metals, alkaline earths, transition metals rare earths and actinides are introduced. The extraction of uranium, plutonium and fission products that are involved in spent nuclear fuel reprocessing is also reviewed. The possible extraction mechanisms are discussed. Finally, the prospect of replacement of volatile and/or toxic organic solvents with environmentally benign ionic liquids for solvent extraction and the potency of applications of ionic liquids in solvent extraction are also commented. (authors)

Prospects for trivalent rare earth molecular vapor lasers for fusion

International Nuclear Information System (INIS)

Krupke, W.F.

1976-01-01

The dynamical properties of three types of RE 3+ molecular vapors were considered: (1) rare earth trihalogens, (2) rare earth trihalogens complexed with transition metal trihalogens, and (3) rare earth chelates. Radiative and nonradiative (unimolecular and bimolecular) transition probabilities have been calculated using phenomenological models predicted on the unique electronic structure of the triply ionized RE ion (well shielded ground electronic configuration of equivalent of electrons). Although all the lanthanide ions have been treated in some detail, specific results are presented for the Nd 3+ and Tb 3+ ions to illustrate the systematics of these vapors as a class of new laser media. Once verified, these phenomenological models will provide a powerful tool for the directed experimental exploration of these systems. Because of the structural similarity to the triply ionized actinides, comments offered here for the lanthanide rare earth series generally apply to gaseous actinide lasers which are also under consideration

SPITZER TRANSITS OF THE SUPER-EARTH GJ1214b AND IMPLICATIONS FOR ITS ATMOSPHERE

Energy Technology Data Exchange (ETDEWEB)

Fraine, Jonathan D.; Deming, Drake [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Gillon, Michaeel; Jehin, Emmanueel [Institute d' Astrophysique et de Geophysique, Universite de Liege, Liege (Belgium); Demory, Brice-Olivier; Benneke, Bjoern; Seager, Sara [Department of Earth, Atmospheric and Planetary Sciences, and Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Lewis, Nikole K. [Department of Planetary Sciences and Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States); Knutson, Heather [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Desert, Jean-Michel, E-mail: jfraine@astro.umd.edu [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States)

2013-03-10

We observed the transiting super-Earth exoplanet GJ1214b using warm Spitzer at 4.5 {mu}m wavelength during a 20 day quasi-continuous sequence in 2011 May. The goals of our long observation were to accurately define the infrared transit radius of this nearby super-Earth, to search for the secondary eclipse, and to search for other transiting planets in the habitable zone of GJ1214. We here report results from the transit monitoring of GJ1214b, including a reanalysis of previous transit observations by Desert et al. In total, we analyze 14 transits of GJ1214b at 4.5 {mu}m, 3 transits at 3.6 {mu}m, and 7 new ground-based transits in the I+z band. Our new Spitzer data by themselves eliminate cloudless solar composition atmospheres for GJ1214b, and methane-rich models from Howe and Burrows. Using our new Spitzer measurements to anchor the observed transit radii of GJ1214b at long wavelengths, and adding new measurements in I+z, we evaluate models from Benneke and Seager and Howe and Burrows using a {chi}{sup 2} analysis. We find that the best-fit model exhibits an increase in transit radius at short wavelengths due to Rayleigh scattering. Pure water atmospheres are also possible. However, a flat line (no atmosphere detected) remains among the best of the statistically acceptable models, and better than pure water atmospheres. We explore the effect of systematic differences among results from different observational groups, and we find that the Howe and Burrows tholin-haze model remains the best fit, even when systematic differences among observers are considered.

Effect of transition metal ions on the conductivity and stability of stabilized zirconia

DEFF Research Database (Denmark)

Lybye, D.; Mogensen, Mogens Bjerg

2007-01-01

the effect of co-doping with smaller transition metal ions such as Ti-, Fe- and Mn-ions. Many of the ionic radii of the transition metal ions are too small compared to the host lattice ionic radius of zirconium. Here we explore the effect of a) the small ionic radii compared to the large ionic radii...

Semiconductor-Metal transition in a quantum well

International Nuclear Information System (INIS)

Nithiananthi, P.; Jayakumar, K.

2007-01-01

We demonstrate semiconductor-metal transition through diamagnetic susceptibility of a donor in a GaAs/Al x Ga 1- x As quantum well for both infinite and finite barrier models. We have also considered the non-parabolicity of the conduction band in our calculation. Our results agree with the earlier theoretical result and also with the recent experimental result

On the single-ion Magnetic Anisotropy of the Rare-Earth Metals

DEFF Research Database (Denmark)

Kolmakova, N.P.; Tishin, A.M.; Bohr, Jakob

1996-01-01

The temperature dependences of the single-ion magnetic anisotropy constants for Tb and Dy metals are calculated in terms of the multipole moments of the rare-earth ions utilizing the available crystal-field parameters. The results are compared with the existing experimental data....

Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

Directory of Open Access Journals (Sweden)

P. A. Bhobe

2015-10-01

Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

Negative refraction using Raman transitions and chirality

Energy Technology Data Exchange (ETDEWEB)

Sikes, D. E.; Yavuz, D. D. [Department of Physics, 1150 University Avenue, University of Wisconsin at Madison, Madison, Wisconsin 53706 (United States)

2011-11-15

We present a scheme that achieves negative refraction with low absorption in far-off resonant atomic systems. The scheme utilizes Raman resonances and does not require the simultaneous presence of an electric-dipole transition and a magnetic-dipole transition near the same wavelength. We show that two interfering Raman tran-sitions coupled to a magnetic-dipole transition can achieve a negative index of refraction with low absorption through magnetoelectric cross-coupling. We confirm the validity of the analytical results with exact numerical simulations of the density matrix. We also discuss possible experimental implementations of the scheme in rare-earth metal atomic systems.

Thermal properties of zirconium diboride -- transition metal boride solid solutions

Science.gov (United States)

McClane, Devon Lee

This research focuses on the thermal properties of zirconium diboride (ZrB2) based ceramics. The overall goal was to improve the understanding of how different transition metal (TM) additives influence thermal transport in ZrB2. To achieve this, ZrB2 with 0.5 wt% carbon, and 3 mol% of individual transition metal borides, was densified by hot-press sintering. The transition metals that were investigated were: Y, Ti, Hf, V, Nb, Ta, Cr, Mo, W, and Re. The room temperature thermal diffusivities of the compositions ranged from 0.331 cm2/s for nominally pure ZrB2 to 0.105 cm2/s for (Zr,Cr)B2 and converged around 0.155cm2/s at higher temperatures for all compositions. Thermal conductivities were calculated from the diffusivities, using temperature-dependent values for density and heat capacity. The electron contribution to thermal conductivity was calculated from measured electrical resistivity according to the Wiedemann-Franz law. The phonon contribution to thermal conductivity was calculated by subtracting the electron contribution from the total thermal conductivity. Rietveld refinement of x-ray diffraction data was used to determine the lattice parameters of the compositions. The decrease in thermal conductivity for individual additives correlated directly to the metallic radius of the additive. Additional strain appeared to exist for additives when the stable TM boride for that metal had different crystal symmetries than ZrB2. This research provided insight into how additives and impurities affect thermal transport in ZrB2. The research potentially offers a basis for future modeling of thermal conductivity in ultra-high temperature ceramics based on the correlation between metallic radius and the decrease in thermal conductivity.

Water-induced convection in the Earth's mantle transition zone

Science.gov (United States)

Richard, Guillaume C.; Bercovici, David

2009-01-01

Water enters the Earth's mantle by subduction of oceanic lithosphere. Most of this water immediately returns to the atmosphere through arc volcanism, but a part of it is expected as deep as the mantle transition zone (410-660 km depth). There, slabs can be deflected and linger before sinking into the lower mantle. Because it lowers the density and viscosity of the transition zone minerals (i.e., wadsleyite and ringwoodite), water is likely to affect the dynamics of the transition zone mantle overlying stagnant slabs. The consequences of water exchange between a floating slab and the transition zone are investigated. In particular, we focus on the possible onset of small-scale convection despite the adverse thermal gradient (i.e., mantle is cooled from below by the slab). The competition between thermal and hydrous effects on the density and thus on the convective stability of the top layer of the slab is examined numerically, including water-dependent density and viscosity and temperature-dependent water solubility. For plausible initial water content in a slab (≥0.5 wt %), an episode of convection is likely to occur after a relatively short time delay (5-20 Ma) after the slab enters the transition zone. However, water induced rheological weakening is seen to be a controlling parameter for the onset time of convection. Moreover, small-scale convection above a stagnant slab greatly enhances the rate of slab dehydration. Small-scale convection also facilitates heating of the slab, which in itself may prolong the residence time of the slab in the transition zone.

Sythesis of rare earth metal - GIC graphite intercalation compound in molten chloride system

International Nuclear Information System (INIS)

Ito, Masafumi; Hagiwara, Rika; Ito, Yasuhiko

1994-01-01

Graphite intercalation compounds of ytterbium and neodymium have been prepared by interacting graphite and metals in molten chlorides. These rare earth metals can be suspended in molten chlorides in the presence of trichlorides via disproportionation reaction RE(0) + RE(III) = 2RE(II) at lower than 300 degC. Carbides-free compounds are obtained in these systems. (author)

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.

Composite nanoparticles containing rare earth metal and methods of preparation thereof

Science.gov (United States)

Kandapallil, Binil Itty Ipe; Krishnan, Lakshmi; Johnson, Francis

2018-04-10

The present invention is directed to composite nanoparticles comprising a metal, a rare earth element, and, optionally, a complexing ligand. The invention is also directed to composite nanoparticles having a core-shell structure and to processes for preparation of composite nanoparticles of the invention.

XPS and XAES measurements on trapped rare gases in transition metals

International Nuclear Information System (INIS)

Baba, Y.; Yamamoto, H.; Sasaki, T.A.

1992-01-01

Electronic structures of rare gases implanted in various transition metals have been investigated by means of an X-ray photoelectron spectroscopy (XPS) and X-ray-induced Auger electron spectroscopy (XAES). The Auger-parameter method is applied to the evaluation of electronic relaxation energy of rare gas atoms due to the surrounding metal potential. The extra-atomic relaxation energy of four kinds of rare gases (Ne, Ar, Kr, Xe) in the same metal matrix (Ti) increases with the atomic mass of the rare gases. On the other hand, the extra-atomic relaxation energy of the same rare gas (Xe) in different metal matrices ranges from 3.0 eV (in Mo). These values increase with the number of d-electrons in the metals. This tendency and the absolute values of the relaxation energies are in good agreement with those calculated for 3d transition metals referenced to their gas-phase values. Based on these results, it is concluded that the energetically implanted rare gases are trapped at the substitution site in the metal lattice as an isolated atom, and the trapped atoms feel the surrounding metal potential. It is also made clear that the potential affecting the implanted atom is d-like, and the relaxation energy of the implanted rare gas during the photoemission process is almost equal to those of the metal itself. (orig.)

The electronic structure and metal-insulator transitions in vanadium oxides

International Nuclear Information System (INIS)

Mossanek, Rodrigo Jose Ochekoski

2010-01-01

The electronic structure and metal-insulator transitions in vanadium oxides (SrVO_3, CaVO_3, LaVO_3 and YVO_3) are studied here. The purpose is to show a new interpretation to the spectra which is coherent with the changes across the metal-insulator transition. The main experimental techniques are the X-ray photoemission (PES) and X-ray absorption (XAS) spectroscopies. The spectra are interpreted with cluster model, band structure and atomic multiplet calculations. The presence of charge-transfer satellites in the core-level PES spectra showed that these vanadium oxides cannot be classified in the Mott-Hubbard regime. Further, the valence band and core-level spectra presented a similar behavior across the metal insulator transition. In fact, the structures in the spectra and their changes are determined by the different screening channels present in the metallic or insulating phases. The calculated spectral weight showed that the coherent fluctuations dominate the spectra at the Fermi level and give the metallic character to the SrVO_3 and CaVO_3 compounds. The vanishing of this charge fluctuation and the replacement by the Mott-Hubbard screening in the LaVO_3 and YVO_3 systems is ultimately responsible for the opening of a band gap and the insulating character. Further, the correlation effects are, indeed, important to the occupied electronic structure (coherent and incoherent peaks). On the other hand, the unoccupied electronic structure is dominated by exchange and crystal field effects (t2g and eg sub-bands of majority and minority spins). The optical conductivity spectrum was obtained by convoluting the removal and addition states. It showed that the oxygen states, as well as the crystal field and exchange effects are necessary to correctly compare and interpret the experimental results. Further, a correlation at the charge-transfer region of the core-level and valence band optical spectra was observed, which could be extended to other transition metal oxides

A review on transition-metal mediated synthesis of quinolines

Indian Academy of Sciences (India)

Rashmi Sharma

2018-06-14

Jun 14, 2018 ... Special Section on Transition Metal Catalyzed Synthesis of Medicinally Relevant Molecules. A review on ...... iron(III) chloride and TEMPO oxoammonium salt as an .... propyl-3-ethylquinoline (209) in presence of platinum.

Hubble space telescope near-ir transmission spectroscopy of the super-Earth HD 97658B

Energy Technology Data Exchange (ETDEWEB)

Knutson, Heather A. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Dragomir, Diana [Las Cumbres Observatory Global Telescope Network, Goleta, CA 93117 (United States); Kreidberg, Laura; Bean, Jacob L. [Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States); Kempton, Eliza M.-R. [Department of Physics, Grinnell College, Grinnell, IA 50112 (United States); McCullough, P. R. [Space Telescope Science Institute, Baltimore, MD 21218 (United States); Fortney, Jonathan J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Gillon, Michael [Institut d' Astrophysique et de Géophysique, Universiteé de Liége, Liége 1 (Belgium); Homeier, Derek [Centre de Recherche Astrophysique de Lyon, F-69364 Lyon (France); Howard, Andrew W., E-mail: hknutson@caltech.edu [Institute for Astronomy, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

2014-10-20

Recent results from the Kepler mission indicate that super-Earths (planets with masses between 1-10 times that of the Earth) are the most common kind of planet around nearby Sun-like stars. These planets have no direct solar system analogue, and are currently one of the least well-understood classes of extrasolar planets. Many super-Earths have average densities that are consistent with a broad range of bulk compositions, including both water-dominated worlds and rocky planets covered by a thick hydrogen and helium atmosphere. Measurements of the transmission spectra of these planets offer the opportunity to resolve this degeneracy by directly constraining the scale heights and corresponding mean molecular weights of their atmospheres. We present Hubble Space Telescope near-infrared spectroscopy of two transits of the newly discovered transiting super-Earth HD 97658b. We use the Wide Field Camera 3's (WFC3) scanning mode to measure the wavelength-dependent transit depth in 30 individual bandpasses. Our averaged differential transmission spectrum has a median 1σ uncertainty of 23 ppm in individual bins, making this the most precise observation of an exoplanetary transmission spectrum obtained with WFC3 to date. Our data are inconsistent with a cloud-free solar metallicity atmosphere at the 10σ level. They are consistent at the 0.4σ level with a flat line model, as well as effectively flat models corresponding to a metal-rich atmosphere or a solar metallicity atmosphere with a cloud or haze layer located at pressures of 10 mbar or higher.

Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

International Nuclear Information System (INIS)

Zhang, Yang

2013-01-01

Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho x M 3-x N rate at C 80 (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The 13 C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho x M 3-x N from Sc to Lu and further to Y. The LnSc 2 N rate at C 80 (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by 13 C and 45 Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ PC and δ con from δ para was achieved by the primary 13 C and 45 Sc NMR analysis of LnSc 2 N rate at C 80 (I). The

Metal-insulator phase transition in a VO2 thin film observed with terahertz spectroscopy

DEFF Research Database (Denmark)

Jepsen, Peter Uhd; Fischer, Bernd M.; Thoman, Andreas

2006-01-01

We investigate the dielectric properties of a thin VO2 film in the terahertz frequency range in the vicinity of the semiconductor-metal phase transition. Phase-sensitive broadband spectroscopy in the frequency region below the phonon bands of VO2 gives insight into the conductive properties...... of the film during the phase transition. We compare our experimental data with models proposed for the evolution of the phase transition. The experimental data show that the phase transition occurs via the gradual growth of metallic domains in the film, and that the dielectric properties of the film...

Vibrational spectra of double rare earth alkaline metal metaphosphates

International Nuclear Information System (INIS)

Madij, V.A.; Krasilov, Yu.I.; Kizel', V.A.; Denisov, Yu.V.; Chudinova, N.N.; Vinogradova, N.V.

1978-01-01

Joint analysis of the Raman and infrared absorption spectra, as well as X-ray structural data for binary metaphosphates, suggest a cyclic structure of the anion in RbEu(PO 3 ) 4 and a chain structure of the anions in HEu(PO 3 ) 4 and LiEu(PO 3 ) 4 . Spectroscopic criteria are proposed for distinguishing between cyclic and chain structures in binary metaphosphates of rare earth elements and alkali metals

Transition metal borides. Synthesis, characterization and superconducting properties

International Nuclear Information System (INIS)

Kayhan, Mehmet

2013-01-01

A systematic study was done on the synthesis and superconducting properties of metal rich transition metal borides. Five different binary systems were investigated including the boride systems of niobium, tantalum, molybdenum, tungsten and rhenium. High temperature solid state methods were used in order to synthesize samples of different transition metal borides of the composition M 2 B, MB, M 3 B 2 , MB 2 , and M 2 B 4 . The reactions were carried out in three different furnaces with different sample containers: the electric arc (copper crucible), the high frequency induction furnace (boron nitride, tantalum or glassy carbon crucibles), and the conventional tube furnace (sealed evacuated quartz ampoules). The products obtained were characterized with X-ray powder diffractometry, scanning electron microscopy and energy-dispersive X-ray spectroscopy. Phase analyses and crystal structure refinements using the Rietveld method and based on structure models known from literature were performed. A neutron diffraction measurement was done for W 2 B 4 to allow for a complete crystal structure determination, because of the presence of a heavy element like tungsten and a light element like boron that made it difficult to determine the accurate determination of the boron atom positions and occupancies from X-ray data. A new structure model for W 2 B 4 was proposed. Magnetic measurements in a SQUID magnetometer down to temperatures as low as 1.8 K were performed to several of the products in order to see if the transition metal borides become superconducting at low temperatures, and the results were compared with data from literature. Superconducting properties were found for the following compounds: NbB 2 (T C = 3.5 K), β-MoB (T C = 2.4 K), β-WB (T C = 2.0 K), α-WB (T C = 4.3 K), W 2 B 4 (T C = 5.4 K), Re 7 B 3 (T C = 2.4 K). A relationship between the superconducting properties and the compositional and structural features was discussed for metal diborides. Also it was

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

International Nuclear Information System (INIS)

Borgatti, F.; Torelli, P.; Panaccione, G.

2016-01-01

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

Energy Technology Data Exchange (ETDEWEB)

Borgatti, F., E-mail: francesco.borgatti@cnr.it [Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), via P. Gobetti 101, Bologna I-40129 (Italy); Torelli, P.; Panaccione, G. [Istituto Officina dei Materiali (IOM)-CNR, Laboratorio TASC, Area Science Park, Trieste I-34149 (Italy)

2016-04-15

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

He–He and He–metal interactions in transition metals from first-principles

Energy Technology Data Exchange (ETDEWEB)

Zhang, Pengbo, E-mail: zhangpb@dlmu.edu.cn [Department of Physics, Dalian Maritime University, Dalian 116026 (China); Zou, Tingting [Information Science and Technology College, Dalian Maritime University, Dalian 116026 (China); Zhao, Jijun, E-mail: zhaojj@dlut.edu.cn [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China)

2015-12-15

We investigated the atomistic mechanism of He–He and He–metal interactions in bcc transition metals (V, Nb, Ta, Cr, Mo, W, and Fe) using first-principles methods. We calculated formation energy and binding energy of He–He pair as function of distance within the host lattices. The strengths of He–He attraction in Cr, Mo, W, and Fe (0.37–1.11 eV) are significantly stronger than those in V, Nb, and Ta (0.06–0.17 eV). Such strong attractions mean that He atoms would spontaneously aggregate inside perfect Cr, Mo, W, and Fe host lattices in absence of defects like vacancies. The most stable configuration of He–He pair is <100> dumbbell in groups VB metals, whereas it adopts close <110> configuration in Cr, Mo, and Fe, and close <111> configuration in W. Overall speaking, the He–He equilibrium distances of 1.51–1.55 Å in the group VIB metals are shorter than 1.65–1.70 Å in the group VB metals. Moreover, the presence of interstitial He significantly facilitates vacancy formation and this effect is more pronounced in the group VIB metals. The present calculations help understand the He-metal/He–He interaction mechanism and make a prediction that He is easier to form He cluster and bubbles in the groups VIB metals and Fe.

Kinetics of self-interstitial migration in bcc and fcc transition metals

Science.gov (United States)

Bukkuru, S.; Bhardwaj, U.; Srinivasa Rao, K.; Rao, A. D. P.; Warrier, M.; Valsakumar, M. C.

2018-03-01

Radiation damage is a multi-scale phenomenon. A thorough understanding of diffusivities and the migration energies of defects is a pre-requisite to quantify the after-effects of irradiation. We investigate the thermally activated mobility of self-interstitial atom (SIA) in bcc transition metals Fe, Mo, Nb and fcc transition metals Ag, Cu, Ni, Pt using molecular dynamics (MD) simulations. The self-interstitial diffusion involves various mechanisms such as interstitialcy, dumbbell or crowdion mechanisms. Max-Space Clustering (MSC) method has been employed to identify the interstitial and its configuration over a wide range of temperature. The self-interstitial diffusion is Arrhenius like, however, there is a slight deviation at high temperatures. The migration energies, pre-exponential factors of diffusion and jump-correlation factors, obtained from these simulations can be used as inputs to Monte Carlo simulations of defect transport. The jump-correlation factor shows the degree of preference of rectilinear or rotational jumps. We obtain the average jump-correlation factor of 1.4 for bcc metals and 0.44 for fcc metals. It indicates that rectilinear jumps are preferred in bcc metals and rotational jumps are preferred in fcc metals.

Magnetoelectric coupling effect in transition metal modified polycrystalline BiFeO{sub 3} thin films

Energy Technology Data Exchange (ETDEWEB)

Sreenivas Puli, Venkata, E-mail: pvsri123@gmail.com [Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118 (United States); Department of Physics and Institute of Functional Nanomaterials, University of Puerto Rico, San Juan, PR 00936 (United States); Kumar Pradhan, Dhiren [Department of Physics and Institute of Functional Nanomaterials, University of Puerto Rico, San Juan, PR 00936 (United States); Gollapudi, Sreenivasulu [Department of Physics, Oakland University, Rochester, MI 48309-4401 (United States); Coondoo, Indrani [Department of Materials and Ceramic and CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Panwar, Neeraj [Department of Physics, Central University of Rajasthan, Bandar Sindri, Kishangarh 305801, Rajasthan (India); Adireddy, Shiva; Chrisey, Douglas B. [Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118 (United States); Katiyar, Ram S. [Department of Physics and Institute of Functional Nanomaterials, University of Puerto Rico, San Juan, PR 00936 (United States)

2014-11-15

Rare-earth (Sm) and transition metal (Co) modified polycrystalline BiFeO{sub 3} (BFO) thin films have been deposited on Pt/TiO{sub 2}/SiO{sub 2}/Si substrate successfully through pulsed laser deposition (PLD) technique. Piezoelectric, leakage current and temperature dependent dielectric and magnetic behaviour were investigated for the films. Typical “butterfly-shaped” loop were observed in BSFCO films with an effective piezoelectric constant (d{sub 33}) ∼94 pm/V at 0.6 MV/cm. High dielectric constant ∼900 and low dielectric loss ∼0.25 were observed at room temperature. M–H loops have shown relatively high saturation magnetization ∼35 emu/cm{sup 3} at a maximum field of H ∼20 kOe. Enhanced magnetoelectric coupling response is observed under applied magnetic field. The multiferroic, piezoelectric, leakage current behaviours were explored. Such studies should be helpful in designing multiferroic materials based on BSFCO films. - Highlights: • Transition metal modified polycrystalline BiFeO{sub 3} thin films prepared using PLD. • High ME-coupling response was observed in co-substituted BiFeO{sub 3} thin films. • High magnetization ∼35 emu/cm{sup 3} at a maximum field of H ∼20 kOe. • Low leakage current might be due to co-substitution in BiFeO{sub 3} thin films. • A notable piezoelectric constant d{sub 33} ∼94 pm/V was found in BiFeO{sub 3} thin films.

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.

Long Spin-Relaxation Times in a Transition-Metal Atom in Direct Contact to a Metal Substrate.

Science.gov (United States)

Hermenau, Jan; Ternes, Markus; Steinbrecher, Manuel; Wiesendanger, Roland; Wiebe, Jens

2018-03-14

Long spin-relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition-metal atom adsorbed on a suitable substrate. For the case of a metallic substrate, which enables the direct addressing of the spin by conduction electrons, the experimentally measured lifetimes reported to date are on the order of only hundreds of femtoseconds. Here, we show that the spin states of iron atoms adsorbed directly on a conductive platinum substrate have a surprisingly long spin-relaxation time in the nanosecond regime, which is comparable to that of a transition metal atom decoupled from the substrate electrons by a thin decoupling layer. The combination of long spin-relaxation times and strong coupling to conduction electrons implies the possibility to use flexible coupling schemes to process the spin information.

Synchrotron Diffraction Studies of Spontaneous Magnetostriction in Rare Earth Transition Metal Compounds

Energy Technology Data Exchange (ETDEWEB)

Yang, Ning [Iowa State Univ., Ames, IA (United States)

2004-12-19

Thermal expansion anomalies of R₂Fe₁₄B and R₂Fe₁₇C_x (x = 0,2) (R = Y, Nd, Gd, Tb, Er) stoichiometric compounds are studied with high-energy synchrotron X-ray powder diffraction using Debye-Schemer geometry in temperature range 10K to 1000K. Large spontaneous magnetostriction up to their Curie temperatures (T_c) is observed. The a-axes show relatively larger invar effects than c-axes in the R₂Fe₁₄B compounds whereas the R₂Fe₁₇C_x show the contrary anisotropies. The iron sub-lattice is shown to dominate the spontaneous magnetostriction of the compounds. The contribution of the rare earth sublattice is roughly proportional to the spin magnetic moment of the rare earth in the R₂Fe₁₄B compounds but in R₂Fe₁₇C_x, the rare earth sub-lattice contribution appears more likely to be dominated by the local bonding. The calculation of spontaneous magnetostrain of bonds shows that the bonds associated with Fe(j2) sites in R₂Fe₁₄B and the dumbbell sites in R₂Fe₁₇C_x have larger values, which is strongly related to their largest magnetic moment and Wigner-Seitz atomic cell volume. The roles of the carbon atoms in increasing the Curie temperatures of the R₂Fe₁₇ compounds are attributed to the increased separation of Fe hexagons. The R₂Fe₁₇ and R₂Fe₁₄B phases with magnetic rare earth ions also show anisotropies of thermal expansion above _c. For R₂Fe₁₇ and R₂Fe₁₄B the a _a/a _c > 1 whereas the anisotropy is reversed with the interstitial carbon in R₂Fe₁₇. The average bond magnetostrain is shown to be a possible predictor of the magnetic moment of Fe sites in the compounds. Both of the theoretical and

Preliminary analysis on tectonic movement and uranium metallization in Kang-Dian the earth's axis

International Nuclear Information System (INIS)

Luo Yiyue; Wei Mingji; Ma Guangzhong

1998-01-01

On the basis of analyzing available data the authors expounds the regional geology, tectonic movement, as well as the relationship between geological evolution and uranium metallization in Kang-Dian the earth's axis and propose that the Jinning Period (960-1006 Ma) is the first metallogenic epoch of uranium in Kang-Dian the earth's axis

Transition metal oxide loaded MCM catalysts for photocatalytic ...

Indian Academy of Sciences (India)

Transition metal oxide (TiO2, Fe2O3, CoO) loaded MCM-41 and MCM-48 were synthesized by a two-step .... washed consecutively with water and ethanol, and cal- cined at 823 K for 5 .... conversion was observed in 1 h when the reaction was.

Some transition metal complexes derived from mono- and di-ethynyl perfluorobenzenes

NARCIS (Netherlands)

Armitt, D.J.; Bruce, M.I.; Gaudio, M.; Zaitseva, N.N.; Skelton, B.W.; White, A.H.; Le Guennic, B.; Halet, J.-F.; Fox, M.A.; Roberts, R.L.; Hartl, F.; Low, P.J.

2008-01-01

Transition metal alkynyl complexes containing perfluoroaryl groups have been prepared directly from trimethylsilyl-protected mono- and di-ethynyl perfluoroarenes by simple desilylation/metallation reaction sequences. Reactions between Me3SiC CC6F5 and RuCl(dppe)Cp'[Cp' = Cp, Cp*] in the presence of

First-principles studies on 3d transition metal atom adsorbed twin graphene

Science.gov (United States)

Li, Lele; Zhang, Hong; Cheng, Xinlu; Miyamoto, Yoshiyuki

2018-05-01

Twin graphene is a new two-dimensional semiconducting carbon allotrope which is proposed recently. The structural, magnetic and electronic properties are investigated for 3d transition metal (TM) atom adsorbed twin graphene by means of GGA+U calculations. The results show most of single 3d transition metal atom except Zn can make twin graphene magnetization. The adsorption of single TM atom can also make the twin graphene systems turn to half metal (V adsorption), half-semiconductor (Fe adsorption) or metal (Sc, Cr, Mn, Co and Cu adsorption). The semiconducting nature still exists for Ti, Ni and Zn adsorption. All the 3d TM adatoms belong to n-type doping for transferring charge to the neighboring C atoms and have strong covalent bond with these C atoms. The influence of Hubbard U value on half-metallic V adsorbed system is also considered. As the U increases, the system can gradually transform from metal to half metal and metal. The effect of the coverage is investigated for two TM atoms (Sc-Fe) adsorption, too. We can know TM atoms adsorbed twin graphene have potentials to be spintronic device and nanomagnets from the results.

Magnetic phase transition induced by electrostatic gating in two-dimensional square metal-organic frameworks

Science.gov (United States)

Wang, Yun-Peng; Li, Xiang-Guo; Liu, Shuang-Long; Fry, James N.; Cheng, Hai-Ping

2018-03-01

We investigate theoretically magnetism and magnetic phase transitions induced by electrostatic gating of two-dimensional square metal-organic framework compounds. We find that electrostatic gating can induce phase transitions between homogeneous ferromagnetic and various spin-textured antiferromagnetic states. Electronic structure and Wannier function analysis can reveal hybridizations between transition-metal d orbitals and conjugated π orbitals in the organic framework. Mn-containing compounds exhibit a strong d -π hybridization that leads to partially occupied spin-minority bands, in contrast to compounds containing transition-metal ions other than Mn, for which electronic structure around the Fermi energy is only slightly spin split due to weak d -π hybridization and the magnetic interaction is of the Ruderman-Kittel-Kasuya-Yosida type. We use a ferromagnetic Kondo lattice model to understand the phase transition in Mn-containing compounds in terms of carrier density and illuminate the complexity and the potential to control two-dimensional magnetization.

Recent advances in transition-metal-catalyzed intermolecular carbomagnesiation and carbozincation

Directory of Open Access Journals (Sweden)

Kei Murakami

2013-02-01

Full Text Available Carbomagnesiation and carbozincation reactions are efficient and direct routes to prepare complex and stereodefined organomagnesium and organozinc reagents. However, carbon–carbon unsaturated bonds are generally unreactive toward organomagnesium and organozinc reagents. Thus, transition metals were employed to accomplish the carbometalation involving wide varieties of substrates and reagents. Recent advances of transition-metal-catalyzed carbomagnesiation and carbozincation reactions are reviewed in this article. The contents are separated into five sections: carbomagnesiation and carbozincation of (1 alkynes bearing an electron-withdrawing group; (2 alkynes bearing a directing group; (3 strained cyclopropenes; (4 unactivated alkynes or alkenes; and (5 substrates that have two carbon–carbon unsaturated bonds (allenes, dienes, enynes, or diynes.

Systematic prediction of high-pressure melting curves of transition metals

International Nuclear Information System (INIS)

Hieu, Ho Khac

2014-01-01

The pressure effects on melting temperatures of transition metals have been studied based on the combination of the modified Lindemann criterion with statistical moment method in quantum statistical mechanics. Numerical calculations have been performed for five transition metals including Cu, Pd, Pt, Ni, and Mn up to pressure 100 GPa. Our results are in good and reasonable agreements with available experimental data. This approach gives us a relatively simple method for qualitatively calculating high-pressure melting temperature. Moreover, it can be used to verify future experimental and theoretical works. This research proposes the potential of the combination of statistical moment method and the modified Lindemann criterion on predicting high-pressure melting of materials.

Transition-metal interactions in aluminum-rich intermetallics

International Nuclear Information System (INIS)

Al-Lehyani, Ibrahim; Widom, Mike; Wang, Yang; Moghadam, Nassrin; Stocks, G. Malcolm; Moriarty, John A.

2001-01-01

The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems treated at the pair-potential level, one practical limitation is a transition-metal overbinding that creates an unrealistic TM-TM attraction at short separations in the absence of balancing many-body contributions. Even with this limitation, the GPT pair potentials have been used effectively in total-energy calculations for Al-TM systems with TM atoms at separations greater than 4 Aa. An additional potential term may be added for systems with shorter TM atom separations, formally folding repulsive contributions of the three- and higher-body interactions into the pair potentials, resulting in structure-dependent TM-TM potentials. Towards this end, we have performed numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al-Co-Ni compound in a particular quasicrystalline approximant structure. The results allow us to fit a short-ranged, many-body correction of the form a(r 0 /r) b to the GPT pair potentials for Co-Co, Co-Ni, and Ni-Ni interactions

Physical properties of Pd and Al transition metals and Pd-Al binary metal alloy investigated by using molecular dynamics simulation

International Nuclear Information System (INIS)

Coruh, A.; Uludogan, M.; Tomak, M.; Cagin, T.

2002-01-01

In this study, physical properties, such as Pair Distribution Function g(r), Structure Factor S(k)''1'',''4, Diffusion Coefficient D''2''.''4, Intermediate Scattering function S(k,t)''3'',''4 and Dynamical Structure Factor S(k,w)''3'',''4 of some transition metals and metal alloys are investigated by using molecular dynamics simulation method. The simulation is specified for Pd, Al transition metals and Pd-Al binary metal alloys in the liquid form for different concentrations and at various temperatures by using Quantum Sutton-Chen (Q-SC) inter atomic potential. Intermediate scattering function and dynamical structure factor are calculated for various values of wave vector k. Results are in good agreement with published data''1'',''3'',''4

Rare earth element recycling from waste nickel-metal hydride batteries.

Science.gov (United States)

Yang, Xiuli; Zhang, Junwei; Fang, Xihui

2014-08-30

With an increase in number of waste nickel-metal hydride batteries, and because of the importance of rare earth elements, the recycling of rare earth elements is becoming increasingly important. In this paper, we investigate the effects of temperature, hydrochloric acid concentration, and leaching time to optimize leaching conditions and determine leach kinetics. The results indicate that an increase in temperature, hydrochloric acid concentration, and leaching time enhance the leaching rate of rare earth elements. A maximum rare earth elements recovery of 95.16% was achieved at optimal leaching conditions of 70°C, solid/liquid ratio of 1:10, 20% hydrochloric acid concentration, -74μm particle size, and 100min leaching time. The experimental data were best fitted by a chemical reaction-controlled model. The activation energy was 43.98kJ/mol and the reaction order for hydrochloric acid concentration was 0.64. The kinetic equation for the leaching process was found to be: 1-(1-x)(1/3)=A/ρr0[HCl](0.64)exp-439,8008.314Tt. After leaching and filtration, by adding saturated oxalic solution to the filtrate, rare earth element oxalates were obtained. After removing impurities by adding ammonia, filtering, washing with dilute hydrochloric acid, and calcining at 810°C, a final product of 99% pure rare earth oxides was obtained. Copyright © 2014 Elsevier B.V. All rights reserved.

Insulator-metal transition of fluid molecular hydrogen

International Nuclear Information System (INIS)

Ross, M.

1996-01-01

Dynamically compressed fluid hydrogen shows evidence for metallization at the relatively low pressure of 140 GPa (1.4 Mbar) while experiments on solid hydrogen made in a diamond-anvil cell have failed to detect any evidence for gap closure up to a pressure of 230 GPa (2.3 Mbar). Two possible mechanisms for metal- liclike resistivity are put forward. The first is that as a consequence of the large thermal disorder in the fluid (kT∼0.2 endash 0.3 eV) short-range molecular interactions lead to band tailing that extends the band edge into the gap, resulting in closure at a lower pressure than in the solid. The second mechanism argues that molecular dissociation creates H atoms that behave similar to n-type donors in a heavily doped semiconductor and undergo a nonmetal-metal Mott-type transition. copyright 1996 The American Physical Society

Quantum-based Atomistic Simulation of Transition Metals

International Nuclear Information System (INIS)

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

2005-01-01

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

TRANSITION METAL TRANSPORT IN PLANTS AND ASSOCIATED ENDOSYMBIONTS: ARBUSCULAR MYCORRHIZAL FUNGI AND RHIZOBIA

Directory of Open Access Journals (Sweden)

Manuel González-Guerrero

2016-07-01

Full Text Available Transition metals such as iron, copper, zinc, or molybdenum, are essential nutrients for plants. These elements are involved in almost every biological process, including photosynthesis, tolerance to biotic and abiotic stress, or symbiotic nitrogen fixation. However, plants often grow in soils with limiting metallic oligonutrient bioavailability. Consequently, to ensure the proper metal levels, plants have developed a complex metal uptake and distribution system, that not only involves the plant itself, but also its associated microorganisms. These microorganisms can simply increase metal solubility in soils and making them more accessible to the host plant, as well as induce the plant metal deficiency response, or deliver directly transition elements to cortical cells. Other, instead of providing metals can act as metal sinks, such as endosymbiotic rhizobia in legume nodules that requires relatively large amounts to carry out nitrogen fixation. In this review, we propose to do an overview of metal transport mechanisms in the plant-microbe system, emphasizing the role of arbuscular mycorrhizal fungi and endosymbiotic rhizobia.

Determination of Surface Properties of Liquid Transition Metals

International Nuclear Information System (INIS)

Korkmaz, S. D.

2008-01-01

Certain surface properties of liquid simple metals are reported. Using the expression derived by Gosh and coworkers we investigated the surface entropy of liquid transition metals namely Fe, Co and Ni. We have also computed surface tensions of the metals concerned. The pair distribution functions are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure using the individual version of the electron-ion potential proposed by Fioalhais and coworkers which was originally developed for solid state. The predicted values of surface tension and surface entropy are in very good agreement with available experimental data. The present study results show that the expression derived by Gosh and coworkers is very useful for the surface entropy by using Fioalhais pseudopotential and Rogers-Young closure

Relationship between thermal expansion coefficient and glass transition temperature in metallic glasses

International Nuclear Information System (INIS)

Kato, H.; Chen, H.-S.; Inoue, A.

2008-01-01

The thermal expansion coefficients of 13 metallic glasses were measured using a thermo-mechanical analyser. A unique correlation was found between the linear thermal expansion coefficient and the glass transition temperature-their product is nearly constant ∼8.24 x 10 -3 . If one assumes the Debye expression for thermal activation, the total linear thermal expansion up to glass transition temperature (T g ) is reduced to 6 x 10 -3 , nearly 25% of that at the fusion of pure metals

Optical properties of bcc d-transition metals

Energy Technology Data Exchange (ETDEWEB)

Kirillova, M M; Nomerovannaya, L V [AN SSSR, Sverdlovsk. Inst. Fiziki Metallov

1978-04-01

The optical properties of a niobium monocrystal in the spectral range of h..nu..=4.66 - 0.069 eV have been studied using the polarimetry method. The obtained results have been discussed on the basis of the zone calculations of the density of electron states for Nb and other isostructural metals of the 5 and 6 groups (Y, Ta, Cr, Mo, W). The existence of an intense low energy interband absorption in niobium in the range of h..nu..<0.1 eV is shown experimentally. The influence of the gapless and low-energy interzone transitions on the evaluations of the plasma and relaxation frequencies of conductivity electrons of d metals is discussed.

Magnetic properties of zigzag (0,9 GaAs nanotube doped with 3d transition metals

Directory of Open Access Journals (Sweden)

R Fathi

2016-06-01

Full Text Available of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA with SIESTA code. The electronic structures show that zigzag (0,9 GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrations substituted in Ga sites in ferromagnetic phase in far situation and Cr sites in ferromagnetic phase in near situation introduces half metallic behavior with %100 spin polarization. The unique structure of spin polarised energy levels is primarily attributed to strong hybridization of 3d transition metal and its nearest-neighbor As-4p orbitals. The results of this study can be useful for empirical studies on diluted magnetic semiconductors (DMSs and systemic investigation in 3d transitional metals. We suggest that GaAs nanotubes doped by transition metals would have a potential application as a spin polarised electron source for spintronic devices in the future.

Studies of hyperfine magnetic fields in transition metals by radioactive ion implantation

International Nuclear Information System (INIS)

Kawase, Yoichi; Uehara, Shin-ichi; Nasu, Saburo; Ni Xinbo.

1994-01-01

In order to investigate hyperfine magnetic fields in transition metals by a time-differential perturbed angular correlation (TDPAC) technique, radioactive probes of 140 Cs obtained by KUR-ISOL have been implanted on transition metals of Fe, Ni and Co. Lamor precessions of 140 Ce used as a probe nucleus have been observed clearly and the hyperfine fields have been determined precisely corresponding to implanted sites in host metal. The irradiation effects caused by implantation have been examined by annealing the irradiated specimen at about 723 K. Some of the Lamor precessions have disappeared by the annealing. Discussions have been made on the occupied sites after implantation and the recovery process of induced damages by annealing. (author)

Transition-Metal-Controlled Inorganic Ligand-Supported Non-Precious Metal Catalysts for the Aerobic Oxidation of Amines to Imines.

Science.gov (United States)

Yu, Han; Zhai, Yongyan; Dai, Guoyong; Ru, Shi; Han, Sheng; Wei, Yongge

2017-10-09

Most state-of-art transition-metal catalysts usually require organic ligands, which are essential for controlling the reactivity and selectivity of reactions catalyzed by transition metals. However, organic ligands often suffer from severe problems including cost, toxicity, air/moisture sensitivity, and being commercially unavailable. Herein, we show a simple, mild, and efficient aerobic oxidation procedure of amines using inorganic ligand-supported non-precious metal catalysts 1, (NH 4 ) n [MMo 6 O 18 (OH) 6 ] (M=Cu 2+ ; Fe 3+ ; Co 3+ ; Ni 2+ ; Zn 2+ , n=3 or 4), synthesized by a simple one-step method in water at 100 °C, demonstrating that the catalytic activity and selectivity can be significantly improved by changing the central metal atom. In the presence of these catalysts, the catalytic oxidation of primary and secondary amines, as well as the coupling of alcohols and amines, can smoothly proceed to afford various imines with O 2 (1 atm) as the sole oxidant. In particular, the catalysts 1 have transition-metal ion core, and the planar arrangement of the six Mo VI centers at their highest oxidation states around the central heterometal can greatly enhance the Lewis acidity of catalytically active sites, and also enable the electrons in the center to delocalize onto the six edge-sharing MO 6 units, in the same way as ligands in traditional organometallic complexes. The versatility of this methodology maybe opens a path to catalytic oxidation through inorganic ligand-coordinated metal catalysis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yang

2013-10-16

Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho{sub x}M{sub 3-x}N rate at C{sub 80} (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The {sup 13}C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho{sub x}M{sub 3-x}N from Sc to Lu and further to Y. The LnSc{sub 2}N rate at C{sub 80} (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by {sup 13}C and {sup 45}Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ{sup PC} and δ{sup con

Thermodynamic Considerations of Direct Oxygen Removal from Titanium by Utilizing the Deoxidation Capability of Rare Earth Metals

Science.gov (United States)

Okabe, Toru H.; Zheng, Chenyi; Taninouchi, Yu-ki

2018-06-01

Oxygen removal from metallic Ti is extremely difficult and, currently, there is no commercial process for effectively deoxidizing Ti or its alloys. The oxygen concentration in Ti scraps is normally higher than that in virgin metals such as in Ti sponges produced by the Kroll process. When scraps are remelted with virgin metals for producing primary ingots of Ti or its alloys, the amount of scrap that can be used is limited owing to the accumulation of oxygen impurities. Future demands of an increase in Ti production and of mitigating environmental impacts require that the amount of scrap recycled as a feed material of Ti ingots should also increase. Therefore, it is important to develop methods for removing oxygen directly from Ti scraps. In this study, we evaluated the deoxidation limit for β-Ti using Y or light rare earth metals (La, Ce, Pr, or Nd) as a deoxidant. Thermodynamic considerations suggest that extra-low-oxygen Ti, with an oxygen concentration of 100 mass ppm or less can be obtained using a molten salt equilibrating with rare earth metals. The results presented herein also indicate that methods based on molten salt electrolysis for producing rare earth metals can be utilized for effectively and directly deoxidizing Ti scraps.

Reactivity of Dinitrogen Bound to Mid- and Late-Transition-Metal Centers

NARCIS (Netherlands)

Khoenkhoen, N.; de Bruin, B.; Reek, J.N.H.; Dzik, W.I.

2015-01-01

This review presents a comprehensive overview of the reactions of N-2 within the coordination sphere of transition metals of groups 6 to 9. Many of these metals mediate the reaction of N-2 with protons under reductive conditions, which can lead to the (catalytic) formation of ammonia or hydrazine,

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

Vibrational properties of vacancy in bcc transition metals using ...

Indian Academy of Sciences (India)

The calculated results of the formation entropy of the vacancy compared well with other available ... for Fe, Mo and W transition metals employing a third-neighbour model. ... For the atomic electron density we have chosen a power law: f (r) = fe.

Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

International Nuclear Information System (INIS)

Mitroy, J.; Bromley, M.W.J.

2003-01-01

The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

Upgrading of heavy crude oil with supported and unsupported transition metals

Energy Technology Data Exchange (ETDEWEB)

Nares, H.R.; Schacht-Hernandez, P.; Cabrera-Reyes, M.C.; Ramirez-Garnica, M.; Cazarez-Candia, O. [Instituto Mexicano del Petroleo, Atepehuacan (Mexico)

2006-07-01

Heavy crude oil presents many problems such as difficulty in transportation, low processing capacity in refineries, and low mobility through the reservoir due to high viscosity which affects the index of productivity of the wells. Because of these challenges, it is necessary to enhance heavy crude oil, both aboveground and underground. The effects of several metallic oxides used to upgrade heavy crude oil properties were examined in order to increase the mobility of reservoir oil by reducing viscosity and improving the quality of the oil. This can be accomplished by reducing the asphaltene and sulfur contents and increasing the American Petroleum Institute (API) gravity using transition metal supported in alumina and unsupported from transition metals derived from either acetylacetonate or alkylhexanoate in liquid phase homogeneously mixed with heavy crude oil as well as metal transition supported in alumina. KU-H heavy crude oil from the Golf of Mexico was studied. The results were obtained by Simulated Distillation and True Boiling Point (TBP). It was concluded that the use of crude oil thermal hydrocracking allowed the API gravity to increase and considerably reduce the viscosity. As a result, the productivity index in wells was increased. However there is a high formation of coke that could damage the conductivity of the rock and then reduce the potential of oil recovery. 27 refs., 3 tabs., 5 figs.

Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

Energy Technology Data Exchange (ETDEWEB)

Stollenwerk, Tobias

2013-09-15

In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

International Nuclear Information System (INIS)

Stollenwerk, Tobias

2013-09-01

In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

Observing grain boundaries in CVD-grown monolayer transition metal dichalcogenides

KAUST Repository

Ly, Thuchue; Chiu, Ming-Hui; Li, Mingyang; Zhao, Jiong; Perello, David J.; Cichocka, Magdalena Ola; Oh, Hyemin; Chae, Sanghoon; Jeong, Hyeyun; Yao, Fei; Li, Lain-Jong; Lee, Young Hee

2014-01-01

Two-dimensional monolayer transition metal dichalcogenides (TMdCs), driven by graphene science, revisit optical and electronic properties, which are markedly different from bulk characteristics. These properties are easily modified due

BREEDING SUPER-EARTHS AND BIRTHING SUPER-PUFFS IN TRANSITIONAL DISKS

Energy Technology Data Exchange (ETDEWEB)

Lee, Eve J.; Chiang, Eugene, E-mail: evelee@berkeley.edu, E-mail: echiang@astro.berkeley.edu [Department of Astronomy, University of California Berkeley, Berkeley, CA 94720-3411 (United States)

2016-02-01

The riddle posed by super-Earths (1–4R{sub ⊕}, 2–20M{sub ⊕}) is that they are not Jupiters: their core masses are large enough to trigger runaway gas accretion, yet somehow super-Earths accreted atmospheres that weigh only a few percent of their total mass. We show that this puzzle is solved if super-Earths formed late, as the last vestiges of their parent gas disks were about to clear. This scenario would seem to present fine-tuning problems, but we show that there are none. Ambient gas densities can span many (in one case up to 9) orders of magnitude, and super-Earths can still robustly emerge after ∼0.1–1 Myr with percent-by-weight atmospheres. Super-Earth cores are naturally bred in gas-poor environments where gas dynamical friction has weakened sufficiently to allow constituent protocores to gravitationally stir one another and merge. So little gas is present at the time of core assembly that cores hardly migrate by disk torques: formation of super-Earths can be in situ. The basic picture—that close-in super-Earths form in a gas-poor (but not gas-empty) inner disk, fed continuously by gas that bleeds inward from a more massive outer disk—recalls the largely evacuated but still accreting inner cavities of transitional protoplanetary disks. We also address the inverse problem presented by super-puffs: an uncommon class of short-period planets seemingly too voluminous for their small masses (4–10R{sub ⊕}, 2–6M{sub ⊕}). Super-puffs most easily acquire their thick atmospheres as dust-free, rapidly cooling worlds outside ∼1 AU where nebular gas is colder, less dense, and therefore less opaque. Unlike super-Earths, which can form in situ, super-puffs probably migrated in to their current orbits; they are expected to form the outer links of mean-motion resonant chains, and to exhibit greater water content. We close by confronting observations and itemizing remaining questions.

BREEDING SUPER-EARTHS AND BIRTHING SUPER-PUFFS IN TRANSITIONAL DISKS

International Nuclear Information System (INIS)

Lee, Eve J.; Chiang, Eugene

2016-01-01

The riddle posed by super-Earths (1–4R ⊕ , 2–20M ⊕ ) is that they are not Jupiters: their core masses are large enough to trigger runaway gas accretion, yet somehow super-Earths accreted atmospheres that weigh only a few percent of their total mass. We show that this puzzle is solved if super-Earths formed late, as the last vestiges of their parent gas disks were about to clear. This scenario would seem to present fine-tuning problems, but we show that there are none. Ambient gas densities can span many (in one case up to 9) orders of magnitude, and super-Earths can still robustly emerge after ∼0.1–1 Myr with percent-by-weight atmospheres. Super-Earth cores are naturally bred in gas-poor environments where gas dynamical friction has weakened sufficiently to allow constituent protocores to gravitationally stir one another and merge. So little gas is present at the time of core assembly that cores hardly migrate by disk torques: formation of super-Earths can be in situ. The basic picture—that close-in super-Earths form in a gas-poor (but not gas-empty) inner disk, fed continuously by gas that bleeds inward from a more massive outer disk—recalls the largely evacuated but still accreting inner cavities of transitional protoplanetary disks. We also address the inverse problem presented by super-puffs: an uncommon class of short-period planets seemingly too voluminous for their small masses (4–10R ⊕ , 2–6M ⊕ ). Super-puffs most easily acquire their thick atmospheres as dust-free, rapidly cooling worlds outside ∼1 AU where nebular gas is colder, less dense, and therefore less opaque. Unlike super-Earths, which can form in situ, super-puffs probably migrated in to their current orbits; they are expected to form the outer links of mean-motion resonant chains, and to exhibit greater water content. We close by confronting observations and itemizing remaining questions

Red-emitting alkaline-earth rare-earth pentaoxometallates powders ...

Indian Academy of Sciences (India)

Moisture-insensitive metal carboxylates that are mostly liquids at room temperature have been first applied to ... alkaline-earth ion, or possibly even a rare-earth ion and alkali metal ... sion spectra of the powders were recorded on a fluorescent.

Control of interlayer physics in 2H transition metal dichalcogenides

Science.gov (United States)

Wang, Kuang-Chung; Stanev, Teodor K.; Valencia, Daniel; Charles, James; Henning, Alex; Sangwan, Vinod K.; Lahiri, Aritra; Mejia, Daniel; Sarangapani, Prasad; Povolotskyi, Michael; Afzalian, Aryan; Maassen, Jesse; Klimeck, Gerhard; Hersam, Mark C.; Lauhon, Lincoln J.; Stern, Nathaniel P.; Kubis, Tillmann

2017-12-01

It is assessed in detail both experimentally and theoretically how the interlayer coupling of transition metal dichalcogenides controls the electronic properties of the respective devices. Gated transition metal dichalcogenide structures show electrons and holes to either localize in individual monolayers, or delocalize beyond multiple layers—depending on the balance between spin-orbit interaction and interlayer hopping. This balance depends on the layer thickness, momentum space symmetry points, and applied gate fields. The design range of this balance, the effective Fermi levels, and all relevant effective masses is analyzed in great detail. A good quantitative agreement of predictions and measurements of the quantum confined Stark effect in gated MoS2 systems unveils intralayer excitons as the major source for the observed photoluminescence.

First-principles study of hydrogen diffusion in transition metal Rhodium

International Nuclear Information System (INIS)

Bao, Wulijibilige; Cui, Xin; Wang, Zhi-Ping

2015-01-01

In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV

Synthesis of Binary Magnesium-Transition Metal Oxides via Inverse Coprecipitation

Science.gov (United States)

Yagi, Shunsuke; Ichikawa, Yuya; Yamada, Ikuya; Doi, Takayuki; Ichitsubo, Tetsu; Matsubara, Eiichiro

2013-02-01

Synthesis of binary magnesium-transition metal oxides, MgM2O4 (M: Cr, Mn, Fe, Co) and MgNiO2, was performed by calcination at relatively low temperatures of 500 and 750 °C for 24 h through inverse coprecipitation of carbonate hydroxide precursors. The important roles of the precipitation agent, sodium carbonate, were clarified by considering equilibria in an aqueous solution. The structure parameters of the obtained binary magnesium-transition metal oxide powders, specifically the occupancy of atomic sites, were evaluated from synchrotron X-ray diffraction (XRD) profiles by Rietveld refinement in addition to the magnetic properties at room temperature. The present work provides general guidelines for low-cost and high-volume synthesis of complex oxides, which are easily decomposed at high temperatures.

Electron states in thulium and other rare-earth metals

International Nuclear Information System (INIS)

Strange, P.; Fairbairn, W.M.; Lee, P.M.

1983-01-01

The LMTO method has been applied to calculate band structures for the heavier rare-earth metals. The calculations are relativistic. Thulium in particular has been considered, where a frozen core approximation is used, and the outer electrons are treated selfconsistently. Problems associated with the localisation and interactions of the 4f electrons are discussed. Teh comparisons between experimental data and calculated quantities are encouraging, but more data on high-purity single crystals would be helpful. (author)

Interaction of copper metallization with rare-earth metals and silicides

International Nuclear Information System (INIS)

Molnar, G. L.; Peto, G.; Zsoldos, E.; Horvath, Z. E.

2001-01-01

Solid-phase reactions of copper films with underlying gadolinium, erbium, and erbium - silicide layers on Si(100) substrates were investigated. For the phase analysis, x-ray diffraction and cross-sectional transmission electron microscopy were used. In the case of Cu/Gd/Si(100), an orthorhombic GdSi 2 formed, and, at higher temperatures, copper aggregated into islands. Annealed Cu/Er/Si(100) samples resulted in a hexagonal Er 5 Si 3 phase. In the Cu/ErSi 2-x /Si system, the copper catalyzes the transformation of the highly oriented hexagonal ErSi 2-x phase into hexagonal Er 5 Si 3 . Diverse phase developments of the samples with Gd and Er are based on reactivity differences of the two rare-earth metals. [copyright] 2001 American Institute of Physics

On the structure of heavy metals

International Nuclear Information System (INIS)

Friedel, J.

1958-01-01

The properties of the last series of Mendeleef's table are compared with those of the elements of the preceding series. This comparison suggests an electronic structure of the 'transition metal' type, with narrow bands, at the beginning of this series (up to certain phases at least of plutonium); then of the rare earth metal type, with independent non-saturated internal layers, further on in the series. The 5 f orbits seem to play an important part in these two types of structure, from uranium on. A more detailed study of the very heavy elements (americium and beyond) and alloys would allow these conclusions to be confirmed. Certain general points, concerning the nature of homopolar connections and paramagnetism in the transition metals, are developed in an additional section. (author) [fr

Voltage Control of Rare-Earth Magnetic Moments at the Magnetic-Insulator-Metal Interface

Science.gov (United States)

Leon, Alejandro O.; Cahaya, Adam B.; Bauer, Gerrit E. W.

2018-01-01

The large spin-orbit interaction in the lanthanides implies a strong coupling between their internal charge and spin degrees of freedom. We formulate the coupling between the voltage and the local magnetic moments of rare-earth atoms with a partially filled 4 f shell at the interface between an insulator and a metal. The rare-earth-mediated torques allow the power-efficient control of spintronic devices by electric-field-induced ferromagnetic resonance and magnetization switching.

On halide derivatives of rare-earth metal(III) oxidomolybdates(VI) and -tungstates(VI)

International Nuclear Information System (INIS)

Schleid, Thomas; Hartenbach, Ingo

2016-01-01

Halide derivatives of rare-earth metal(III) oxidomolybdates(VI) have been investigated comprehensively over the last decade comprising the halogens fluorine, chlorine, and bromine. Iodide-containing compounds are so far unknown. The simple composition REXMoO 4 (RE=rare-earth element, X=halogen) is realized for X=F almost throughout the complete lanthanide series as well as for yttrium. While ytterbium and lutetium do not form any fluoride derivative, for lanthanum, only a fluoride-deprived compound with the formula La 3 FMo 4 O 16 is realized. Moreover, molybdenum-rich compounds with the formula REXMo 2 O 7 are also known for yttrium and the smaller lanthanoids. For X=Cl the composition REClMoO 4 is known for yttrium and the whole lanthanide series, although, four different structure types were identified. Almost the same holds for X=Br, however, only two different structure types are realized in this class of compounds. In the case of halide derivatives of rare-earth metal(III) oxidotungstates(VI) the composition REXWO 4 is found for chlorides and bromides only, so far. Due to the similar size of Mo 6+ and W 6+ cations, the structures found for the tungstates are basically the same as for the molybdates. With the larger lanthanides, the representatives for both chloride and bromide derivates exhibit similar structural motifs as seen in the molybdates, however, the crystal structure cannot be determined reliably. In case of the smaller lanthanoids, the chloride derivatives are isostructural with the respective molybdates, although the existence ranges differ slightly. The same is true for rare-earth metal(III) bromide oxidotungstates(VI).

Coordination to transition metal surfaces : a theoretical study

NARCIS (Netherlands)

Santen, van R.A.

1985-01-01

A theoretical framework is developed that describes the chemisorption of CO to transition metal surfaces analogous to the HOMO-LUMO concept of MO theory. An explanation is given for the exptl. observation that CO adsorbs on top at the (111), face of Pt, but bridge at the (111) face of Ni. One is due

Coherent Control of Nanoscale Ballistic Currents in Transition Metal Dichalcogenide ReS2.

Science.gov (United States)

Cui, Qiannan; Zhao, Hui

2015-04-28

Transition metal dichalcogenides are predicted to outperform traditional semiconductors in ballistic devices with nanoscale channel lengths. So far, experimental studies on charge transport in transition metal dichalcogenides are limited to the diffusive regime. Here we show, using ReS2 as an example, all-optical injection, detection, and coherent control of ballistic currents. By utilizing quantum interference between one-photon and two-photon interband transition pathways, ballistic currents are injected in ReS2 thin film samples by a pair of femtosecond laser pulses. We find that the current decays on an ultrafast time scale, resulting in an electron transport of only a fraction of one nanometer. Following the relaxation of the initially injected momentum, backward motion of the electrons for about 1 ps is observed, driven by the Coulomb force from the oppositely moved holes. We also show that the injected current can be controlled by the phase of the laser pulses. These results demonstrate a new platform to study ballistic transport of nonequilibrium carriers in transition metal dichalcogenides.

Brittle-to-Ductile Transition in Metallic Glass Nanowires.

Science.gov (United States)

Şopu, D; Foroughi, A; Stoica, M; Eckert, J

2016-07-13

When reducing the size of metallic glass samples down to the nanoscale regime, experimental studies on the plasticity under uniaxial tension show a wide range of failure modes ranging from brittle to ductile ones. Simulations on the deformation behavior of nanoscaled metallic glasses report an unusual extended strain softening and are not able to reproduce the brittle-like fracture deformation as found in experiments. Using large-scale molecular dynamics simulations we provide an atomistic understanding of the deformation mechanisms of metallic glass nanowires and differentiate the extrinsic size effects and aspect ratio contribution to plasticity. A model for predicting the critical nanowire aspect ratio for the ductile-to-brittle transition is developed. Furthermore, the structure of brittle nanowires can be tuned to a softer phase characterized by a defective short-range order and an excess free volume upon systematic structural rejuvenation, leading to enhanced tensile ductility. The presented results shed light on the fundamental deformation mechanisms of nanoscaled metallic glasses and demarcate ductile and catastrophic failure.

Transition metal borides. Synthesis, characterization and superconducting properties

Energy Technology Data Exchange (ETDEWEB)

Kayhan, Mehmet

2013-07-12

A systematic study was done on the synthesis and superconducting properties of metal rich transition metal borides. Five different binary systems were investigated including the boride systems of niobium, tantalum, molybdenum, tungsten and rhenium. High temperature solid state methods were used in order to synthesize samples of different transition metal borides of the composition M{sub 2}B, MB, M{sub 3}B{sub 2}, MB{sub 2}, and M{sub 2}B{sub 4}. The reactions were carried out in three different furnaces with different sample containers: the electric arc (copper crucible), the high frequency induction furnace (boron nitride, tantalum or glassy carbon crucibles), and the conventional tube furnace (sealed evacuated quartz ampoules). The products obtained were characterized with X-ray powder diffractometry, scanning electron microscopy and energy-dispersive X-ray spectroscopy. Phase analyses and crystal structure refinements using the Rietveld method and based on structure models known from literature were performed. A neutron diffraction measurement was done for W{sub 2}B{sub 4} to allow for a complete crystal structure determination, because of the presence of a heavy element like tungsten and a light element like boron that made it difficult to determine the accurate determination of the boron atom positions and occupancies from X-ray data. A new structure model for W{sub 2}B{sub 4} was proposed. Magnetic measurements in a SQUID magnetometer down to temperatures as low as 1.8 K were performed to several of the products in order to see if the transition metal borides become superconducting at low temperatures, and the results were compared with data from literature. Superconducting properties were found for the following compounds: NbB{sub 2} (T{sub C} = 3.5 K), β-MoB (T{sub C} = 2.4 K), β-WB (T{sub C} = 2.0 K), α-WB (T{sub C} = 4.3 K), W{sub 2}B{sub 4} (T{sub C} = 5.4 K), Re{sub 7}B{sub 3} (T{sub C} = 2.4 K). A relationship between the superconducting properties

Designer Shape Anisotropy on Transition-Metal-Dichalcogenide Nanosheets.

Science.gov (United States)

Martella, Christian; Mennucci, Carlo; Lamperti, Alessio; Cappelluti, Emmanuele; de Mongeot, Francesco Buatier; Molle, Alessandro

2018-03-01

MoS 2 and generally speaking, the wide family of transition-metal dichalcogenides represents a solid nanotechnology platform on which to engineer a wealth of new and outperforming applications involving 2D materials. An even richer flexibility can be gained by extrinsically inducing an in-plane shape anisotropy of the nanosheets. Here, the synthesis of anisotropic MoS 2 nanosheets is proposed as a prototypical example in this respect starting from a highly conformal chemical vapor deposition on prepatterend substrates and aiming at the more general purpose of tailoring anisotropy of 2D nanosheets by design. This is envisioned to be a suitable configuration for strain engineering as far as strain can be spatially redistributed in morphologically different regions. With a similar approach, both the optical and electronic properties of the 2D transition-metal dichalcogenides can be tailored over macroscopic sample areas in a self-organized fashion, thus paving the way for new applications in the field of optical metasurfaces, light harvesting, and catalysis. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mott metal-insulator transition in the doped Hubbard-Holstein model

Science.gov (United States)

Kurdestany, Jamshid Moradi; Satpathy, S.

2017-08-01

Motivated by the current interest in the understanding of the Mott insulators away from half-filling, observed in many perovskite oxides, we study the Mott metal-insulator transition in the doped Hubbard-Holstein model using the Hartree-Fock mean field theory. The Hubbard-Holstein model is the simplest model containing both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away from half-filling, a mixed phase of metallic and insulating regions occurs. As the dopant concentration is increased, the metallic part progressively grows in volume, until it exceeds the percolation threshold, leading to percolative conduction. This happens above a critical dopant concentration δc, which, depending on the strength of the electron-lattice interaction, can be a significant fraction of unity. This means that the material could be insulating even for a substantial amount of doping, in contrast to the expectation that doped holes would destroy the insulating behavior of the half-filled Hubbard model. While effects of fluctuation beyond the mean field remain an open question, our results provide a starting point for the understanding of the density-driven metal-insulator transition observed in many complex oxides.

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

International Nuclear Information System (INIS)

Palacios, P.; Aguilera, I.; Wahnon, P.

2008-01-01

In this work, we present frozen phonon and linear response ab-initio research into the vibrational properties of the CuGaS 2 chalcopyrite and transition metal substituted (CuGaS 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

The alkali and alkaline earth metal doped ZnO nanotubes: DFT studies

International Nuclear Information System (INIS)

Peyghan, Ali Ahmadi; Noei, Maziar

2014-01-01

Doping of several alkali and alkaline earth metals into sidewall of an armchair ZnO nanotube has been investigated by employing the density functional theory in terms of energetic, geometric, and electronic properties. It has been found that doping processes of the alkali and alkaline metals are endothermic and exothermic, respectively. Based on the results, contrary to the alkaline metal doping, the electronic properties of the tube are much more sensitive to alkali metal doping so that it is transformed from intrinsic semiconductor with HOMO–LUMO energy gap of 3.77 eV to an extrinsic semiconductor with the energy gap of ∼1.11–1.95 eV. The doping of alkali and alkaline metals increases and decreases the work function of the tube, respectively, which may influence the electron emission from the tube surface

First-principles calculation of the structural stability of 6d transition metals