Theoretical study of the lithium diffusion in the crystalline and amorphous silicon as well as on its surface


Тип публикации: статья из журнала (материалы конференций, опубликованные в журналах)

Конференция: Asian School-Conference on Physics and Technology of Nanostructured Materials, ASCO-Nanomat 2013; Vladivostok, Russian Federation; Vladivostok, Russian Federation

Год издания: 2014

Идентификатор DOI: 10.4028/

Ключевые слова: Ab initio calculations, Diffusion, Lithium-ion accumulators, Silicon, Amorphous silicon, Atoms, Binding energy, Freons, Lithium alloys, Nanostructured materials, Nuclear physics, Numerical methods, Crystalline and amorphous silicon, Lithium diffusion, Molecular dynamic calculation, Orders of magnitude, Potential barriers, Theoretical study, Lithium

Аннотация: Using the PAW DFT-GGA method and numerical solving of master equation the diffusion rates of lithium atoms inside both crystal and amorphous silicon of LixSi (x= 0..0.5) composition have been calculated for different temperatures. It is shown the diffusion rate for amorphous silicon is ~10 times greater than that for the crystal siПоказать полностьюlicon. For both structures the rate is increased by 1.5-2 orders of magnitude while the lithium concentration is increased up to 0.5 value. This should result in that the LixSi/Si interface will be sharp. This fact has been further confirmed using molecular dynamic calculations based on Angular Dependent Potential (ADP) model. Also binding energies of Li atoms lying on different sites of Si (001) surface as well as the potential barriers for the atom jumps both along the surface and in the subsurface layers have been calculated. The data show the Li atoms move along the surface very easily but their jumps into subsurface layers are very difficult due to the high potential barrier values. © (2014) Trans Tech Publications, Switzerland.

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Журнал: Solid State Phenomena

Выпуск журнала: Vol. 213

Номера страниц: 29-34


  • Fedorov A.S. (Krasnoyarsk Railway Transport Institute)
  • Kuzubov A.A. (Siberian Federal University)
  • Eliseeva N.S. (Siberian Federal University)
  • Popov Z.I. (Siberian Federal University)
  • Visotin M.A. (Siberian Federal University)
  • Galkin N.G. (The Institute of Automation and Control Processes)