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

IMR OpenIR

	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
	2012
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	112 期号:1
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]
部门归属	[liu, chun-mei; chen, xiang-rong; xu, chao] sichuan univ, coll 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; jing, fu-qian] caep, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china.;xrchen@scu.edu.cn
关键词	Molecular-dynamics Simulations X-ray-diffraction Elastic-constants Statistical Ensembles Anisotropic Solids Mo Transition Metals Ta Temperatures
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60104
专题	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).