Calculation of free energies from ab initio calculation

被引：56

作者：

Ackland, GJ ^{[1
]}

机构：

[1] Univ Edinburgh, Dept Phys & Astron, Ctr Sci Extreme Condit, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2002年 / 14卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1088/0953-8984/14/11/311

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The calculation of total energy from electronic structure is now well established, and recent interest has moved to evaluation of free energies and equations of state. This paper discusses various methods for evaluating free energies, for equilibrium phases, for reaction pathways and for phase transformations.

引用

页码：2975 / 3000

页数：26

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