Molecular dynamics simulations for melting temperatures of CaF2

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	Molecular dynamics simulations for melting temperatures of CaF2
	Z. J. Liu; X. L. Cheng; X. L. Chen; X. R. Chen; J. H. Qi; H. Z. Guo
	2005
发表期刊	Chinese Journal of Chemical Physics
ISSN	1003-7713
卷号	18 期号:2 页码:193-196
摘要	The molecular dynamics method has been applied to simulate the melting temperatures of CaF2 at elevated temperature and high pressure and to calculate the P &SIM; V equation of state of CaF2 up to 100 GPa at 300 K. The interatomic potential was taken to be the sum of pairwise additive Coulomb, van der Waals attractions, and repulsive interactions. In addition, the shell model was used in molecular dynamics simulation. The pressure dependence of the melting temperature of CaF2 was predicted up to 4 GPa. However, in order to account for the superheating melting of the molecular dynamic simulation, the simulated melting temperatures of CaF2 were corrected by the modem theory of melting. Consequently, the melting temperatures of CaF2 were accurately obtained at elevated temperature and high pressure. Therefore, it is shown that shell-model molecular dynamics simulation at constant pressure indeed provides a useful tool for studying the melting temperatures of other materials under 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	Melting Temperature Molecular Dynamics Simulation Equation Of State High Pressure High-pressures Lower Mantle Mgo Nacl Perovskite Crystals Mgsio3 Curve Lif
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/40016
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. L. Chen,et al. Molecular dynamics simulations for melting temperatures of CaF2[J]. Chinese Journal of Chemical Physics,2005,18(2):193-196.
APA	Z. J. Liu,X. L. Cheng,X. L. Chen,X. R. Chen,J. H. Qi,&H. Z. Guo.(2005).Molecular dynamics simulations for melting temperatures of CaF2.Chinese Journal of Chemical Physics,18(2),193-196.
MLA	Z. J. Liu,et al."Molecular dynamics simulations for melting temperatures of CaF2".Chinese Journal of Chemical Physics 18.2(2005):193-196.