Ab initio calculations of the thermodynamic properties of LiF crystal

被引：39

作者：

Smirnov, N. A. ^{[1
]}

机构：

[1] Russian Fed Nucl Center, Inst Tech Phys, Snezhinsk 456770, Russia

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

ELASTIC-CONSTANTS; THERMAL EXPANSIVITY; ALKALI-HALIDES; STATE; BCC; DYNAMICS; MODULI;

D O I：

10.1103/PhysRevB.83.014109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper presents results obtained in ab initio calculations of the thermodynamic properties of B1 and B2 lithium fluoride under pressure. The data were used to calculate LiF isotherms and isochors at pressures from 0 to 500 GPa and temperatures up to the melting point. Calculated results are compared with available theoretical and experimental data on the shock and static compression of LiF crystal. Based on the analysis of our calculations and available experimental data, a hypothetical (P, T) diagram of LiF which includes the crystalline phases B1 and B2 and liquid is proposed.

引用

页数：6

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