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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
刊名	Computational Materials Science
	2011
卷号	50期号:3页码:835-840
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
ISSN号	0927-0256
中文摘要	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.
原文出处	://WOS:000287167500005
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30390]
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. 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.

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