Mean-field potential calculations of high-pressure equation of state for BeO

被引：15
|
作者：
Qi-Li, Zhang [1 ]
Ping, Zhang [1 ]
Hai-Feng, Song [1 ]
Hai-Feng, Liu [1 ]
机构：
[1] Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China
来源：
CHINESE PHYSICS B | 2008年 / 17卷 / 04期
关键词：
Hugoniot; mean-field-potential; first-principles;
D O I：
10.1088/1674-1056/17/4/031
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic proper-ties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gruneisen parameter for shock-compressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.
引用
收藏
页码：1341 / 1348
页数：8
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