Ab initio calculation of the lithium-tin voltage profile
Ab initio calculation of the lithium-tin voltage profile
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DOI：
10.1103/physrevb.58.15583
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发表时间：
1998-12-15
影响因子：
3.7
通讯作者：
Dahn, JR
中科院分区：
文献类型：
--
作者：
Courtney, IA;Tse, JS;Dahn, JR
采用从头算伪势平面波法计算了锂锡相图中Sn、Li2Sn5、LiSn、Li7Sn3、Li5Sn3、Li13Sn5、Li7Sn2、Li等几种结构的总能量。该信息用于确定理论电化学电压分布，与LixSn中x < 2.5的实验结果相比较。对于x > 2.5，发现在室温电化学电池中没有形成相图预测的平衡结构，这解释了为什么计算结果不太好。这种类型的计算对锂离子电池的材料研究很有用。[s0163 - 1829(98) 03048 - 3]。
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].