Application of shell model in molecular dynamics simulation to MgO

被引：0
|
作者：
Liu, ZJ
Cheng, XL
Chen, XR [1 ]
Zhang, H
Lu, LY
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Lanzhou Teachers Coll, Dept Phys, Lanzhou 730070, Peoples R China
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
CHINESE PHYSICS | 2004年 / 13卷 / 07期
关键词：
equation of state; breathing shell model; molecular dynamics; MgO;
D O I：
暂无
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The P-V-T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P-V-T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.
引用
收藏
页码：1096 / 1099
页数：4
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