PHASE-DIAGRAM OF A LENNARD-JONES SOLID

被引：26

作者：

CHOI, Y ^{[1
]}

REE, T ^{[1
]}

REE, FH ^{[1
]}

机构：

[1] LAWRENCE LIVERMORE NATL LAB,LIVERMORE,CA 94551

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 12期

关键词：

D O I：

10.1063/1.465389

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A phase diagram of a Lennard-Jones solid at kT/epsilon greater-than-or-equal-to 0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data.

引用

页码：9917 / 9919

页数：3

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