Phase transition and elastic constants of zirconium from first-principles calculations

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	Phase transition and elastic constants of zirconium from first-principles calculations
	Y. J. Hao ; L. Zhang ; X. R. Chen ; Y. H. Li ; H. L. He
刊名	Journal of Physics-Condensed Matter
	2008
卷号	20 期号:23
关键词	augmented-wave method omega-phase structural stability bcc zirconium hcp metals pressure state equation zr potentials
ISSN号	0953-8984
中文摘要	Using the projector augmented wave (PAW) within the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA), we investigate the effect of hydrostatic pressure on the structures of zirconium metal at zero temperature. We obtain the omega --> bcc transition at around 26.8 GPa, which is in excellent agreement with the experimental values. We also find that the omega phase is most stable at 0 K and 0 GPa. This conclusion is supported by first-principles calculations of Schell et al and Jona et al. The elastic constants of omega-Zr under high pressures are calculated for the first time. We find that the compressional and shear wave velocities increase monotonically with increasing pressure and the results are in good agreement with the available experimental data. The pressure dependences of three anisotropies of elastic waves are also presented.
原文出处	://WOS:000256172800032
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32796]
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	Y. J. Hao,L. Zhang,X. R. Chen,et al. Phase transition and elastic constants of zirconium from first-principles calculations[J]. Journal of Physics-Condensed Matter,2008,20(23).
APA	Y. J. Hao,L. Zhang,X. R. Chen,Y. H. Li,&H. L. He.(2008).Phase transition and elastic constants of zirconium from first-principles calculations.Journal of Physics-Condensed Matter,20(23).
MLA	Y. J. Hao,et al."Phase transition and elastic constants of zirconium from first-principles calculations".Journal of Physics-Condensed Matter 20.23(2008).