Density functional study of the phase diagram and thermodynamic properties of Zr

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	Density functional study of the phase diagram and thermodynamic properties of Zr
	C. E. Hu; Z. Y. Zeng; L. Zhang; X. R. Chen; L. C. Cai
	2011
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	50 期号:3 页码:835-840
摘要	We have investigated the structures, phonon dispersions, phase transitions and thermodynamics of Zr from first-principles calculations. At zero temperature, alpha-Zr transforms to omega-Zr at 0.98 GPa and then to beta-Zr at 31.6 GPa. The axial ratio c/a increases with increasing pressure for alpha-Zr, but it is nearly invariant under compression for omega-Zr. Within the quasi-harmonic Debye model, the full phase diagram of Zr was obtained. The zero pressure phase transition from alpha-Zr to beta-Zr occurs at 1130 K. The transition pressure from alpha-Zr to co-Zr at 300 K is 2.10 GPa and the predicted triple point is at 6.35 GPa, 910K, which is close to the experimental data. The thermal properties including the entropy, isotherm, isobar and thermal pressure in a wide range of pressure and temperature were predicted successfully. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[hu, cui-e.; zeng, zhao-yi; zhang, lin; cai, ling-cang] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [hu, cui-e.; zeng, zhao-yi; chen, xiang-rong] 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.;hu, ce (reprint author), china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china;cuiehu@126.com zhanglinbox@263.net
关键词	Density Functional Theory Lattice Dynamics Thermal Equation Of State Group-iv Metals Phonon-dispersion Bcc Zirconium Omega-phase Pressure Transition 1st-principles State Hcp Ti
URL	查看原文
WOS记录号	WOS:000287167500005
引用统计	被引频次：20[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/321006/30390
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. E. Hu,Z. Y. Zeng,L. Zhang,et al. Density functional study of the phase diagram and thermodynamic properties of Zr[J]. Computational Materials Science,2011,50(3):835-840.
APA	C. E. Hu,Z. Y. Zeng,L. Zhang,X. R. Chen,&L. C. Cai.(2011).Density functional study of the phase diagram and thermodynamic properties of Zr.Computational Materials Science,50(3),835-840.
MLA	C. E. Hu,et al."Density functional study of the phase diagram and thermodynamic properties of Zr".Computational Materials Science 50.3(2011):835-840.