Тип публикации: статья из журнала

Год издания: 2012

Идентификатор DOI: 10.1103/PhysRevB.85.195415

Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration coПоказать полностьюrresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.

Журнал: PHYSICAL REVIEW B

Выпуск журнала: Vol. 85, Is. 19

ISSN журнала: 24699950

Место издания: COLLEGE PK

Издатель: AMER PHYSICAL SOC

• Kuzubov A.A. (Siberian Federal University)
• Eliseeva N.S. (Kirensky Institute of Physics)
• Tomilin F.N. (Kirensky Institute of Physics)
• Fedorov A.S. (Kirensky Institute of Physics)
• Avramov P.V. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Fedorov D.G. (Nanosystem Research Institute,National Institute of Advanced Industrial Science and Technology)

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