Melting curves and entropy of fusion of body-centered cubic tungsten under pressure

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	Melting curves and entropy of fusion of body-centered cubic tungsten under pressure
	C. M. Liu ; X. R. Chen ; C. Xu ; L. C. Cai ; F. Q. Jing
刊名	Journal of Applied Physics
	2012
卷号	112 期号:1
关键词	molecular-dynamics simulations x-ray-diffraction elastic-constants statistical ensembles anisotropic solids mo transition metals ta temperatures
ISSN号	0021-8979
中文摘要	The melting curves and entropy of fusion of body-centered cubic (bcc) tungsten (W) under pressure are investigated via molecular dynamics (MD) simulations with extended Finnis-Sinclair (EFS) potential. The zero pressure melting point obtained is better than other theoretical results by MD simulations with the embedded-atom-method (EAM), Finnis-Sinclair (FS) and modified EAM potentials, and by ab initio MD simulations. Our radial distribution function and running coordination number analyses indicate that apart from the expected increase in disorder, the main change on going from solid to liquid is thus a slight decrease in coordination number. Our entropy of fusion of W during melting, Delta S, at zero pressure, 7.619 J/mol.K, is in good agreement with the experimental and other theoretical data. We found that, with the increasing pressure, the entropy of fusion Delta S decreases fast first and then oscillates with pressure; when the pressure is higher than 100 GPa, the entropy of fusion Delta S is about 6.575 +/- 0.086 J/mol.K, which shows less pressure effect. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4733947]
原文出处	://WOS:000306513400038
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60104]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	C. M. Liu,X. R. Chen,C. Xu,et al. Melting curves and entropy of fusion of body-centered cubic tungsten under pressure[J]. Journal of Applied Physics,2012,112(1).
APA	C. M. Liu,X. R. Chen,C. Xu,L. C. Cai,&F. Q. Jing.(2012).Melting curves and entropy of fusion of body-centered cubic tungsten under pressure.Journal of Applied Physics,112(1).
MLA	C. M. Liu,et al."Melting curves and entropy of fusion of body-centered cubic tungsten under pressure".Journal of Applied Physics 112.1(2012).