Solid-Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics

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	Solid-Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics
	F. Luo; X. R. Chen; L. C. Cai; G. F. Ji
	2010
发表期刊	Journal of Chemical and Engineering Data
ISSN	0021-9568
卷号	55 期号:11 页码:5149-5155
摘要	We carried out molecular dynamics (MD) simulations with the quantum-corrected Sutton-Chen (Q-SC) potential to compute the thermal equation of state (EOS), the solid-liquid interfacial energy, and inciting properties of nickel. We simulate the melting with two methods, the hysteresis (one-phase) approach and the solid-liquid coexistence (two-phase) approach. These methods strongly reduced the overheating, and their results are in the close proximity over a large range of pressure. The melting temperature at ambient pressure is in accordance with the diamond anvil cell (DAC) experiment values. With a superheating and undercooling method, solid-liquid interfacial energy as a function of pressure is exhibited. Moreover, the thermal EOS has been investigated, and the linear thermal expansivity as a function of temperature has also been obtained successfully.
部门归属	[luo, fen; chen, xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, ling-cang; ji, guang-fu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com
关键词	State Shock Hugoniots Diamond-anvil Cell Atomistic Simulation Thermal-expansion Tantalum Mo Temperature Ta Ni Al
URL	查看原文
WOS记录号	WOS:000284017600093
引用统计	被引频次：32[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/321006/31350
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	F. Luo,X. R. Chen,L. C. Cai,et al. Solid-Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics[J]. Journal of Chemical and Engineering Data,2010,55(11):5149-5155.
APA	F. Luo,X. R. Chen,L. C. Cai,&G. F. Ji.(2010).Solid-Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics.Journal of Chemical and Engineering Data,55(11),5149-5155.
MLA	F. Luo,et al."Solid-Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics".Journal of Chemical and Engineering Data 55.11(2010):5149-5155.