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

页码：15583 / 15588

页数：6

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