APPLICATION OF ABINITIO METHODS FOR CALCULATIONS OF VOLTAGE AS A FUNCTION OF COMPOSITION IN ELECTROCHEMICAL-CELLS

被引：28

作者：

REIMERS, JN

DAHN, JR

机构：

[1] Department of Physics, Simon Fraser University, Burnaby

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.47.2995

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Results of ab initio total-energy calculations are used to calculate effective atom-atom interactions in a lattice-gas model for the binary alloy Li(x)Al for 0 less-than-or-equal-to x less-than-or-equal-to 1. The statistical mechanics is solved at finite temperature to obtain the ab initio chemical potential of lithium in Li-Al alloys as a function of composition x. We compare our calculated results with the experimentally measured chemical potential from an electrochemical cell. Predicting chemical potentials from first principles will be important for understanding technologically important intercalation compounds used for advanced battery applications.

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页码：2995 / 3000

页数：6

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