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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev A. D., Bayukov O. A., Savitskii A. F.
Заглавие : Magnetic and mossbauer studies of magnesium-chromium ferrites
Место публикации : Phys. Status Solidi B. - 1989. - Vol. 152, Is. 2. - P.639-644. - ISSN 0370-1972, DOI 10.1002/pssb.2221520226
Примечания : Cited References: 10
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Petrov M. I., Balaev D. A., Shaikhutdinov K. A., Aleksandrov K. S.
Заглавие : A comparative study of transport properties of composites HTSC+MgTiO3 and HTSC + NiTiO3. The effect of paramagnetic NiTiO3
Коллективы : International conference on materials and mechanisms of superconductivity high temperature superconductors
Место публикации : Physica C-Superconductivity and its Applications. - 2000. - Vol. 341-348, Pt. 3. - P.1863-1864. - ISSN 0921-4534, DOI 10.1016/S0921-4534(00)01217-X
Ключевые слова (''Своб.индексиров.''): composite materials--copper oxides--josephson junction devices--magnesium compounds--nickel compounds--paramagnetism--superconductivity--thermal effects--transport properties--yttrium compounds--abrikosov vortices flow--superconductor insulator superconductor junction--thermally activated phase slippage--high temperature superconductors
Аннотация: Bulk composites Y3/4Lu1/4Ba2Cu3O7+NiTiO3 and Y3/4Lu1/4Ba2Cu3O7+MgTiO3 with insulator volume content 7.5% and 15% modelling a network of Superconductor-Insulator-Superconductor (S-I-S) junctions have been prepared. The ?(T) dependences of composites HTSC+MgTiO3 are described well by the mechanism of Thermally Activated Phase Slippage (TAPS). The anomalous behavior of resistivity ?(T) of HTSC+NiTiO3 composites manifesting as a kink on ?(T) curves at some temperature Tm have been observed. In the temperature range Tm < T < TC the dissipation is Ohmic while below Tm the CVCs are strongly non-linear. This peculiarity is interpreted as arisen owing to Abrikosov vortices flow.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): density-functional model cluster--single-crystalline thin films--spin-orbit interaction--anisotropy--paramagnetic resonance--single crystals--tensors--thin films--magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): adsorption--gas adsorption--hydrogen--light metals--magnesium--nonmetals--hydrogen adsorption--magnesium hydrides--magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : Carbon Nanomaterials in Clean-Energy Hydrogen Systems: Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007/ red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A.: Springer, 2008. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Avramov P.V., Yakobson B.I., Chernozatonskii L.A.
Заглавие : Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P.4852-4856. - MAR 25. - ISSN 1932-7447, DOI 10.1021/jp9112014
Примечания : Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com).Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi]
Предметные рубрики: BORON
PSEUDOPOTENTIALS
FULLERENES
SIMULATION
FORM
Ключевые слова (''Своб.индексиров.''): basic composition--bending behavior--comparative studies--diborides--energy analysis--energy minima--magnesium atom--magnesium boride--mgb2--relative stabilities--semiconducting behavior--small-diameter--staggered configuration--sub-lattices--bending (forming)--borides--boron--electronic properties--electronic structure--energy management--magnesium--nanotubes--density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom D 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Osipova I. V., Tomashevich Y. V., Glushchenko G. A., Fedorov A. S., Popov Z. I., Bulina N. V., Vereshchagin S. N., Zhizhaev A. M., Cherepakhin A. V.
Заглавие : Hydrogenation of the Nanopowders That Form in a Carbon-Helium Plasma Stream during the Introduction of Ni and Mg
Разночтения заглавия :авие SCOPUS: Hydrogenation of the nanopowders that form in a carbon-helium plasma stream during the introduction of ni and Mg
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 113, Is. 6. - P1057-1062. - ISSN 1063-7761, DOI 10.1134/S1063776111140135
Примечания : Cited References: 9. - This work was supported by the Russian Foundation for Basic Research, project no. 09-03-00383-a.
Ключевые слова (''Своб.индексиров.''): carbon atoms--composite nanoparticles--high temperature--hydrogen absorption--hydrogen atoms--island growth--magnesium hydride--magnesium surface--nano powders--nickel atoms--plasma streams--atoms--carbon--composite materials--density functional theory--electron beams--helium--hydrogen--hydrogenation--nanoparticles--nickel--scanning electron microscopy--thermogravimetric analysis--x ray photoelectron spectroscopy--magnesium
Аннотация: Composite nanoparticles consisting of magnesium, nickel, and carbon atoms are studied both theoretically and experimentally. The calculations performed in terms of the density functional theory show that the jump frequency of hydrogen atoms in nickel-containing magnesium hydride increases substantially near impurity nickel atoms; as a result, the rate of hydrogen absorption by magnesium also increases. Nickel on the magnesium surface is shown to be absorbed via an island growth mechanism. Composite Mg-C, Ni-C, and Mg-Ni-C powders are produced by plasmachemical synthesis in a carbon-helium plasma stream. Hydrogen is introduced into a chamber during synthesis. It is found by X-ray photoelectron spectroscopy and thermogravimetric analysis that, among these three composites, only Mg-Ni-C contains magnesium fixed in the MgH2 compound. The process of such "ultrarapid" hydrogenation of magnesium, which occurs in the time of formation of composite nanoparticles, can be explained by the catalytic action of nickel, which is enhanced by a high temperature. Scanning electron microscopy micrographs demonstrate the dynamics of the dehydrogenation of Mg-Ni-C composite nanoparticles in heating by an electron beam.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Krasnov P. O., Lykhin A. O., Tikhonova L. V.
Заглавие : Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material
Место публикации : J. Alloys Compd.: Elsevier Science, 2014. - Vol. 609. - P.93-99. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2014.04.160. - ISSN 1873-4669
Примечания : Cited References: 38
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
METAL-HYDRIDES
SADDLE-POINTS
MAGNESIUM
Mg
TRANSITION
Pd
Ключевые слова (''Своб.индексиров.''): hydrogen absorbing materials--intermetallics--diffusion--dft--mg-based hydride
Аннотация: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas complexes arise on the Ni cluster with hydrogen–hydrogen bond lengths equal to 0.80–0.87 Å. Next the cluster needs to be saturated by hydrogen atoms to allow them later to migrate from cluster to magnesium.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Kuklin A. V., Kovaleva E. A., Kholtobina A. S.
Заглавие : Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni
Место публикации : Phys. Solid State: Pleiades Publishing, 2014. - Vol. 56, Is. 10. - P.2035-2042. - ISSN 1063-7834, DOI 10.1134/S1063783414100187. - ISSN 1090-6460
Примечания : Cited References: 30
Предметные рубрики: STORAGE MATERIAL Mg2NiH4
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
TEMPERATURE STRUCTURE
SADDLE-POINTS
ALLOYS
TRANSITION
MAGNESIUM
Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Мельникова Е. И., Колоненко, Андрей Леонидович, Глущенко, Гарий Анатольевич, Осипова, Ирина Владимировна, Чурилов, Григорий Николаевич
Заглавие : Плазменный методы получения пористых порошков магния с высокой сорбционной емкостью по водороду и устойчивостью к рециклированию
Коллективы : Национальная Академия наук Украины, Российская академия наук, Национальная Академия наук Беларуси, Украинское материаловедческое общество, Институт проблем материаловедения им. И.Н. Францевича НАН Украины, Институт высоких температур РАН, Московский государственный технический университет им. Н.Э. Баумана, Институт тепло- и массообмена им. А.В. Лыкова НАН Беларуси, ИНТЕМ, ООО, "Материалы и покрытия в экстремальных условиях: исследования, применение, экологически чистые технологии производства и утилизации изделий", международная конференция (8; 22-26 сент. 2014 г.; Киев), "Materials and Coatings for Extreme Performances: Investigations, Applications, Ecologically Safe Technologies for Their Production and Utilization", International Conference (8; 22-26 Sept. 2014; Kiev, Ukraine)
Место публикации : Восьмая междунар. конф. "Матер. и покрытия в экстрем. условиях: исслед., прим., экологически чистые технол. произв-ва и утилизации изделий": Тез. конф. - 2014. - P.67
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