Ab initio calculation of the lithium-tin voltage profile

被引：275
|
作者：
Courtney, IA [1 ]
Tse, JS
Mao, O
Hafner, J
Dahn, JR
机构：
[1] Dalhousie Univ, Dept Phys, Halifax, NS B3H 3J5, Canada
[2] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
[3] Vienna Tech Univ, Dept Theoret Phys, A-1040 Vienna, Austria
[4] Dalhousie Univ, Dept Chem, Halifax, NS B3H 3J5, Canada
来源：
PHYSICAL REVIEW B | 1998年 / 58卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.58.15583
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An ab initio pseudopotential plane-wave method was used to calculate the total energies for several structures (Sn, Li2Sn5, LiSn, Li7Sn3, Li5Sn3, Li13Sn5, Li7Sn2, and Li) of the lithium-tin phase diagram. This information was used to determine a theoretical electrochemical voltage profile, which compares well with experiment for x < 2.5 in LixSn. For x > 2.5, it was found that the equilibrium structures predicted by the phase diagram were not formed in the room-temperature electrochemical cell, which explains why the calculated results are less good there. Calculations of this type are useful for materials research in lithium-ion batteries. [S0163-1829(98)03048-3].
引用
收藏
页码：15583 / 15588
页数：6
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