Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics

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	Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics
	Z. L. Liu; X. L. Zhang; L. C. Cai; X. R. Chen; Q. Wu; F. Q. Jing
	2008
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	69 期号:11 页码:2833-2840
摘要	We performed molecular dynamics simulations with the extended Finnis-Sinclair (EFS) potential to investigate thermal equation of state (EOS), and melting and thermoelastic properties of tantalum. The agreement of the obtained thermal EOS with experiments at ambient conditions is reasonably good. The EFS potential with the two-phase method also reproduced very satisfyingly the high-pressure melting Curve, excellently consistent with both the experiments of melting temperature at ambient pressure and shock melting at high pressure. From molecular dynamics simulations, we also obtained the thermoelastic properties of Ta for temperatures up to 3000 K at ambient pressure. Fully including anharmonic effects in molecular dynamics, Our calculated elastic constants are in excellent agreement with experimental data. Shear modulus C decreases quickly with increasing temperature. (C) 2008 Elsevier Ltd. All rights reserved.
部门归属	[liu, zhong-li; zhang, xiu-lu; chen, xiang-rong; jing, fu-qian] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [liu, zhong-li; zhang, xiu-lu; cai, ling-cang; wu, qiang; jing, fu-qian] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;liu, zl (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;zl.liu@163.com
关键词	Equation Of State Elastic Properties Thermodynamic Properties Elastic-constants Statistical Ensembles Anisotropic Solids Shock Compression Transition-metals Pressure Ta Mo Al Molybdenum
URL	查看原文
WOS记录号	WOS:000261220100030
引用统计	被引频次：17[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/321006/32986
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. L. Liu,X. L. Zhang,L. C. Cai,et al. Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics[J]. Journal of Physics and Chemistry of Solids,2008,69(11):2833-2840.
APA	Z. L. Liu,X. L. Zhang,L. C. Cai,X. R. Chen,Q. Wu,&F. Q. Jing.(2008).Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics.Journal of Physics and Chemistry of Solids,69(11),2833-2840.
MLA	Z. L. Liu,et al."Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics".Journal of Physics and Chemistry of Solids 69.11(2008):2833-2840.