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Pis'ma v Zh. Èksper. Teoret. Fiz., 2012, Volume 95, Issue 3, Pages 159–163 (Mi jetpl2434)  

This article is cited in 13 scientific papers (total in 13 papers)

CONDENSED MATTER

Theoretical study of the diffusion of lithium in crystalline and amorphous silicon

A. S. Fedorova, Z. I. Popova, A. A. Kuzubovb, S. G. Ovchinnikova

a L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences
b Siberian Federal University, Krasnoyarsk

Abstract: 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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English version:
Journal of Experimental and Theoretical Physics Letters, 2012, 95:3, 143–147

Bibliographic databases:

Document Type: Article
Received: 06.10.2011
Revised: 08.12.2011

Citation: A. S. Fedorov, Z. I. Popov, A. A. Kuzubov, S. G. Ovchinnikov, “Theoretical study of the diffusion of lithium in crystalline and amorphous silicon”, Pis'ma v Zh. Èksper. Teoret. Fiz., 95:3 (2012), 159–163; JETP Letters, 95:3 (2012), 143–147

Citation in format AMSBIB
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\pages 159--163
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    Citing articles on Google Scholar: Russian citations, English citations
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    This publication is cited in the following articles:
    1. Luniakov Yu.V., “Extra Metal Adatom Surface Diffusion Simulation on 1/3Ml Si(111) Root 3 X Root 3 Metal-Induced Surfaces”, Phys. Scr., 88:3 (2013), 035604  crossref  adsnasa  isi  elib  scopus
    2. Moon J., Lee B., Cho M., Cho K., “Ab Initio and Kinetic Monte Carlo Simulation Study of Lithiation in Crystalline and Amorphous Silicon”, J. Power Sources, 272 (2014), 1010–1017  crossref  isi  elib  scopus
    3. Kohandehghan A., Cui K., Kupsta M., Ding J., Lotfabad E.M., Kalisvaart W.P., Mitlin D., “Activation With Li Enables Facile Sodium Storage in Germanium”, Nano Lett., 14:10 (2014), 5873–5882  crossref  adsnasa  isi  elib  scopus
    4. Ko M., Chae S., Jeong S., Oh P., Cho J., “Elastic a-Silicon Nanoparticle Backboned Graphene Hybrid as a Self-Compacting Anode For High-Rate Lithium Ion Batteries”, ACS Nano, 8:8 (2014), 8591–8599  crossref  isi  elib  scopus
    5. Fedorov A.S., Kuzubov A.A., Eliseeva N.S., Popov Z.I., Visotin M.A., Galkin N.G., “Theoretical Study of the Lithium Diffusion in the Crystalline and Amorphous Silicon as Well as on Its Surface”, Physics and Technology of Nanostructured Materials II, Solid State Phenomena, 213, ed. Galkin N., Trans Tech Publications Ltd, 2014, 29–34  crossref  isi  elib  scopus
    6. Lee J., Noda S., “One-Minute Deposition of Micrometre-Thick Porous Si Anodes For Lithium Ion Batteries”, RSC Adv., 5:4 (2015), 2938–2946  crossref  isi  elib  scopus
    7. Chang S., Moon J., Cho M., “Stress-Diffusion Coupled Multiscale Analysis of Si Anode For Li-Ion Battery”, J. Mech. Sci. Technol., 29:11 (2015), 4807–4816  crossref  isi  elib  scopus
    8. Mikhaleva N.S., Visotin M.A., Popov Z.I., Kuzubov A.A., Fedorov A.S., “Ab Initio and Empirical Modeling of Lithium Atoms Penetration Into Silicon”, Comput. Mater. Sci., 109 (2015), 76–83  crossref  isi  elib  scopus
    9. Yom J.H., Hwang S.W., Cho S.M., Yoon W.Y., “Improvement of irreversible behavior of SiO anodes for lithium ion batteries by a solid state reaction at high temperature”, J. Power Sources, 311 (2016), 159–166  crossref  isi  elib  scopus
    10. Chae S., Ko M., Park S., Kim N., Ma J., Cho J., “Micron-sized Fe–Cu–Si ternary composite anodes for high energy Li-ion batteries”, Energy Environ. Sci., 9:4 (2016), 1251–1257  crossref  isi  elib  scopus
    11. H. Ko, I. Szlufarska, D. Morgan, “Cs Diffusion in SiC High-Energy Grain Boundaries”, J. Appl. Phys., 122:10 (2017), 105901  crossref  isi  scopus
    12. Nedyalkov N., Stankova N.E., Koleva M.E., Nikov R., Grozeva M., Iordanova E., Yankov G., Aleksandrov L., Iordanova R., Karashanova D., “Optical Properties Modification of Gold Doped Glass Induced By Nanosecond Laser Radiation and Annealing”, Opt. Mater., 75 (2018), 646–653  crossref  isi  scopus
    13. Koleva M.E., Nedyalkov N.N., Karashanova D., Atanasova G.B., Stepanov A.L., “Modification of Plasmon Resonance Properties of Noble Metal Nanoparticles Inside the Glass Matrices”, Appl. Surf. Sci., 475 (2019), 974–981  crossref  isi  scopus
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