Journal
PHYSICAL REVIEW B
Volume 85, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.195415
Keywords
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Funding
- Russian Foundation for Basic Research [12-02-00640-a]
- federal program [1.3.2]
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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 corresponding 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.
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