Тип публикации: статья из журнала
Год издания: 2011
Ключевые слова: diffusion, quantum chemical calculations, amorphous silicon
Аннотация: Lithium absorption in silicon is studied at the DFT level. By means of the developed method of modeling the structure of amorphous silicon, including with impurities, it is shown that with an increase in the lithium concentration intermediate amorphous Li(x)Si(y) phases, up to the crystalline Li(15)Si(4) phase, form in crystalline Показать полностьюsilicon. An increase in the silicon cell volume, as it is filled with lithium, is calculated. A nonlinear dependence of silicon voltage on lithium intercalation is found. The lithium diffusion coefficient in crystalline silicon at a low lithium concentration is calculated and it is demonstrated for amorphous silicon that lithium diffusion is substantially accelerated by the lattice deformation inherent in amorphous silicon. The calculated values can be used in the production of high-capacity lithium ion batteries with a silicon anode.
Журнал: JOURNAL OF STRUCTURAL CHEMISTRY
Выпуск журнала: Vol. 52, Is. 5
Номера страниц: 861-869
ISSN журнала: 00224766
Место издания: NEW YORK
Издатель: SPRINGER