Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity

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	Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity
	Z. L. Liu; L. C. Cai; X. R. Chen; Q. Wu; F. Q. Jing
	2009
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	21 期号:9
摘要	We report a detailed ab initio study for body-centered-cubic (bcc) Ta within the framework of the quasiharmonic approximation (QHA) to refine its thermal equation of state and thermodynamic properties. Based on the excellent agreement of our calculated phonon dispersion curve with experiment, the accurate thermal equations of state and thermodynamic properties are well reproduced. The thermal equation of state (EOS) and EOS parameters are considerably improved in our work compared with previous results by others. Furthermore, at high temperatures, the excellent agreement of our obtained thermal expansion and Hugoniot curves with experiments greatly verifies the validity of the quasiharmonic approximation at higher temperatures. It is known that pressure suppresses the vibrations of atoms from their equilibrium positions, i.e. the bondings among atoms are strengthened by pressure; for the same temperature, anharmonicity becomes less important at high pressure. Thus the highest valid temperature of the QHA can be reasonably extended to the larger range.
部门归属	[liu, zhong-li; cai, ling-cang; wu, qiang; jing, fu-qian] inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, sichuan, peoples r china. [liu, zhong-li; chen, xiang-rong; jing, fu-qian] sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;liu, zl (reprint author), inst fluid phys, lab shock wave & detonat phys res, pob 919-102, mianyang 621900, sichuan, peoples r china
关键词	Functional Perturbation-theory Transition-metals Melting Curve Earths Core Single-crystal High-pressures Ta Iron Gpa Mo
URL	查看原文
WOS记录号	WOS:000263414800022
引用统计	被引频次：40[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/321006/32141
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. L. Liu,L. C. Cai,X. R. Chen,et al. Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity[J]. Journal of Physics-Condensed Matter,2009,21(9).
APA	Z. L. Liu,L. C. Cai,X. R. Chen,Q. Wu,&F. Q. Jing.(2009).Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity.Journal of Physics-Condensed Matter,21(9).
MLA	Z. L. Liu,et al."Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity".Journal of Physics-Condensed Matter 21.9(2009).