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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Kuzubov A. A., Ovchinnikov S. G.
Заглавие : Theoretical study of the diffusion of lithium in crystalline and amorphous silicon
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 3. - P.143-147. - ISSN 0021-3640, DOI 10.1134/S0021364012030058
Примечания : Cited References: 28. - We are grateful to the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences; the Interdepartmental Supercomputer Center, Russian Academy of Sciences; and the Computer Center, Siberian Federal University, for the use of their computer clusters for performing all calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: ACCELERATED MOLECULAR-DYNAMICS
AB-INITIO
INFREQUENT EVENTS
SIMULATION
RELAXATION
HYDROGEN
POINTS
SI
Аннотация: The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Popov Z. I., Anan'eva Y. E., Eliseeva N. S., Kuzubov A. A.
Заглавие : Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene
Разночтения заглавия :авие SCOPUS: Mobility of vacancies under deformation and their effect on the elastic properties of graphene
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P820-824. - ISSN 1063-7761, DOI 10.1134/S1063776111040042
Примечания : Cited References: 35
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Ключевые слова (''Своб.индексиров.''): ab initio--applied strain--density-functional methods--elastic properties--graphene sheets--linear dependence--potential barriers--transition state theories--young's modulus--elasticity--graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kliava J., Malakhovskii A. V., Edelman I. S., Potseluyko A. M., Melnikova S. V., Petrakovskaja E. A., Zarubina T. V., Petrovskii G., Bruckental I., Yeshurun Y.
Заглавие : Reply to "Comment on 'Unusual magnetic transitions and nature of magnetic resonance spectra in oxide glasses containing gadolinium' "
Разночтения заглавия :авие SCOPUS: Reply to "comment on 'unusual magnetic transitions and nature of magnetic resonance spectra in oxide glasses containing gadolinium'"
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 2. - Ст.26404. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.026404
Примечания : Cited References: 8
Предметные рубрики: WALLED CARBON NANOTUBES
HYDROGEN
Аннотация: In this Reply we show that, contrary to the suggestion of Dubroca, Hack, and Hummel (DHH), the feature observed at ca. 55 K in the magnetic susceptibility of gadolinium-containing oxide glasses [as in our earlier paper, Kliava Phys. Rev. B 71, 104406 (2005)] cannot be due to a magnetic transition in oxygen contaminant. In support of this statement, we supply transformed data at low Gd content as well as magnetization curves for a series of glasses containing dysprosium oxide measured with the same superconducting quantum interference device as in our earlier paper. In all these cases the feature in question is absent. Thus, our previous assignment of the 55 K feature to a paramagnetic-to-ferromagnetic transition in Gd clusters in the glass remains the only one consistent with the experimental results.
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