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
	2008
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	20 期号:23
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.
部门归属	[hao, yan-jun; chen, xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [hao, yan-jun; zhang, lin; li, ying-hua; he, hong-liang] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china
关键词	Augmented-wave Method Omega-phase Structural Stability Bcc Zirconium Hcp Metals Pressure State Equation Zr Potentials
URL	查看原文
WOS记录号	WOS:000256172800032
引用统计	被引频次：45[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/321006/32796
专题	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).