The Melting Curves and Entropy of Iron under High Pressure

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	The Melting Curves and Entropy of Iron under High Pressure
	F. Luo; Y. Cheng; X. R. Chen; L. C. Cai; F. Q. Jing
	2011
发表期刊	Journal of Chemical and Engineering Data
ISSN	0021-9568
卷号	56 期号:5 页码:2063-2070
摘要	The melting curves of iron over a wide range of pressures were determined by the molecular dynamics (MD) simulations with the Sutton-Chen version of EAM (embedded atom method). The melting of iron was simulated with two methods, that is, the hysteresis (one-phase) approach and the two-phase approach. Both methods strongly reduced the overheating, and their results are in the close proximity at the applied pressures. The obtained melting curves are consistent with both the diamond anvil cell (DAC) experiments at ambient pressure and the shock wave (SW) measurements at high pressure. During the investigation of the atomic structures of iron, we found a slight increase in the coordination number on melting. When taking account of the ultrapressure melting curves obtained by the Clausius-Clapeyron slope, we found that the starting point is the key to determine the melting curves, and the melting temperatures computed by the Clausius-Clapeyron slope might change dramatically if the initial temperatures change. Finally, the thermal equation of state (EOS) and the pressure dependence of entropy of fusion AS of iron have also been obtained.
部门归属	[luo, fen; cheng, yan; chen, xiang-rong] 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] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china, peoples r china;ycheng@scu.edu.cn x.r.chen@tom.com
关键词	Molecular-dynamics Simulations Situ X-ray Earths Core In-situ Mgsio3 Perovskite Phase-diagram Temperatures Transition Mgo Physics
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WOS记录号	WOS:000290427200044
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/321006/30572
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	F. Luo,Y. Cheng,X. R. Chen,et al. The Melting Curves and Entropy of Iron under High Pressure[J]. Journal of Chemical and Engineering Data,2011,56(5):2063-2070.
APA	F. Luo,Y. Cheng,X. R. Chen,L. C. Cai,&F. Q. Jing.(2011).The Melting Curves and Entropy of Iron under High Pressure.Journal of Chemical and Engineering Data,56(5),2063-2070.
MLA	F. Luo,et al."The Melting Curves and Entropy of Iron under High Pressure".Journal of Chemical and Engineering Data 56.5(2011):2063-2070.