Molecular dynamics simulations of the melting curve of tantalum under pressure

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	Molecular dynamics simulations of the melting curve of tantalum under pressure
	Z. L. Liu; L. C. Cai; X. R. Chen; F. Q. Jing
	2008
发表期刊	Physical Review B
ISSN	1098-0121
卷号	77 期号:2
摘要	We have performed coexistence phase molecular dynamics (MD) simulations to investigate the melting curve of tantalum over a wide range of pressures. To ensure faithful MD simulations, three types of potentials, including the extended Finnis-Sinclair (EFS) potential, the long-range empirical potential (LREP), and the force-matching (FM) potential, are fully tested. Through a series of tests, such as equation of states, thermal expansion, and other thermodynamic properties for liquid Ta, we have found that the EFS potential is the reliable potential for simulating both solid and liquid Ta. The EFS potential can also produce a satisfying melting curve, consistent well with both experiments of ambient pressure and shock melting at high pressure. However, the other two melting curves from the LREP and the FM potential have not so satisfying agreement with shocking melting at high pressure. Hence we recommend that the EFS should be the reliable potential for simulating melting properties of Ta as well as other properties of solid and liquid Ta.
部门归属	[liu, zhong-li; cai, ling-cang; jing, fu-qian] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [liu, zhong-li; chen, xiang-rong; jing, fu-qian] sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@scu.edu.cn
关键词	Equation-of-state Bcc Transition-metals Shock Compression Ta Mo Phase Al Hugoniots Aluminum Copper
URL	查看原文
WOS记录号	WOS:000252862600018
引用统计	被引频次：69[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/321006/32985
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. L. Liu,L. C. Cai,X. R. Chen,et al. Molecular dynamics simulations of the melting curve of tantalum under pressure[J]. Physical Review B,2008,77(2).
APA	Z. L. Liu,L. C. Cai,X. R. Chen,&F. Q. Jing.(2008).Molecular dynamics simulations of the melting curve of tantalum under pressure.Physical Review B,77(2).
MLA	Z. L. Liu,et al."Molecular dynamics simulations of the melting curve of tantalum under pressure".Physical Review B 77.2(2008).