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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 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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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) : 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 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) : 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 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) : 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) : Melnikova E. I., Kolonenko A. L., Glushenko G. A., Vnukova N. G., Churilov G. N., Zhizhaev A. M.
Заглавие : Nanodispersed Mg-based powders received in a hydrogen-argon plasma flow and estimation of their application prospects as hydrogen storage materials
Место публикации : J. Sib. Fed. Univ. Math. Phys. - 2017. - Vol. 10, Is. 1. - P.75-82. - ISSN 1997-1397, DOI 10.17516/1997-1397-2017-10-1-75-82; Журн. СФУ. Сер. "Математика и физика"
Примечания : Cited References: 14. - The work was supported by Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement no. 14.613.21.0010, ID RFMEFI61314X0010).
Ключевые слова (''Своб.индексиров.''): magnesium powder--plasma-chemical synthesis--hydrogen storage--порошок магния--плазмохимический синтез--хранение водорода
Аннотация: Nanodispersed powders, consisting of Mg, Mg and Ni, Mg and Pd, were synthesized in a water-cooled chamber in a hydrogen-helium mixture at atmospheric pressure. Plasma generation was carried out in HF arc discharge in an argon flow with one hollow electrode and the other — crucible with molten metal. The resulting powders were investigated by scanning electron microscopy, X-ray fluorescence analysis and X-ray analysis. When adding nickel during the synthesis, magnesium particles with nickel coating were obtained. Synthesis with palladium resulted in producing magnesium particles with dispersed fine palladium inclusions. However, since the saturated steam pressure of palladium is 2–3 orders lower than that of nickel, then obtaining particles coated with palladium is only possible at higher palladium melt temperatures that we could achieve in this laboratory setup variant. As a possible application of the synthesized powders the possibility of their hydrogen storage usage was experimentally evaluated. © Siberian Federal University. All rights reserved.Нанодисперсные порошки, состоящие из Mg, Mg и Ni, Mg и Pd, были синтезированы в охлаждаемой водой камере, в гелии, смешанном с водородом при атмосферном давлении. Генерация плазмы осуществлялась в ВЧ-дуговом разряде в потоке аргона с одним полым электродом и другим — тиглем с расплавленным металлом. Полученные порошки исследовались методами растровой электронной микроскопии, рентгенофлуоресцентного анализа и рентгенофазового анализа. При одновременном распылении магния и никеля образовывались порошки, состоящие из частиц магния, покрытых никелевой оболочкой. При одновременном распылении магния и палладия порошки состояли из смеси частиц магния и частиц палладия. Однако так как давление насыщенных паров палладия на 2–3 порядка ниже, чем давление насыщенных паров никеля, то получение частиц, покрытых оболочкой палладия, возможно только при более высоких температурах расплава палладия, чем мы могли достигнуть в данном варианте нашей лабораторной установки. В качестве возможного применения синтезированных порошков экспериментально была оценена возможность их использования в виде аккумуляторов водорода.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Usenko A., Moskovskikh D., Korotitskiy A., Gorshenkov M., Zakharova E., Fedorov A. S., Parkhomenko Y., Khovaylo V.
Заглавие : Thermoelectric properties and cost optimization of spark plasma sintered n-type Si0.9Ge0.1 - Mg2Si nanocomposites
Место публикации : Scripta Mater. - 2018. - Vol. 146. - P.295-299. - ISSN 13596462 (ISSN), DOI 10.1016/j.scriptamat.2017.12.019
Примечания : Cited References: 28. - This work was supported by Russian Science Foundation (project No. 16-13-00060). Part of the work (structural characterization of the samples) was carried out with financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS”. Partial support by Act 211 Government of the Russian Federation, contract # 02.A03.21.0011, is also acknowledged.
Ключевые слова (''Своб.индексиров.''): cost optimization--lattice thermal conductivity--magnesium silicides--spark plasma--thermo-electric materials--thermoelectric figure of merit--thermoelectric performance--thermoelectric properties
Аннотация: We report on thermoelectric properties of low Ge content n-type Si0.9Ge0.1–Mg2Si nanocomposite. Introduction of the Mg2Si phase into a SiGe matrix resulted in a dramatic drop of the lattice thermal conductivity beyond the previously reported lowest limit for SiGe alloys due to intensification of phonon scattering on SiGe–Mg2Si grain boundaries. For a sample doped with 1 at.% of Mg2Si, the peak value of thermoelectric figure of merit ZT reached ~ 0.8 at 800 °C. Sintered nanocomposites still exhibit high thermoelectric performance while being almost two times cheaper than Si0.8Ge0.2.
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