Application of shell model in molecular dynamics simulation to MgO

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	Application of shell model in molecular dynamics simulation to MgO
	Z. J. Liu; X. L. Cheng; X. R. Chen; H. Zhang; L. Y. Lu
	2004
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	13 期号:7 页码:1096-1099
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. lanzhou teachers coll, dept phys, lanzhou 730070, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@physics.scu.edu.cn
关键词	Equation Of State Breathing Shell Model Molecular Dynamics Mgo Lattice-dynamics Crystals Temperatures Transitions Periclase Pressures Cao
URL	查看原文
WOS记录号	WOS:000222651500022
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35475
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. J. Liu,X. L. Cheng,X. R. Chen,et al. Application of shell model in molecular dynamics simulation to MgO[J]. Chinese Physics,2004,13(7):1096-1099.
APA	Z. J. Liu,X. L. Cheng,X. R. Chen,H. Zhang,&L. Y. Lu.(2004).Application of shell model in molecular dynamics simulation to MgO.Chinese Physics,13(7),1096-1099.
MLA	Z. J. Liu,et al."Application of shell model in molecular dynamics simulation to MgO".Chinese Physics 13.7(2004):1096-1099.