Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method

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	Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method
	Q. M. Hu ; S. Lu ; R. Yang
刊名	Physical Review B
	2008
卷号	78 期号:5
关键词	ab-initio electronic-structure crystal-structures phase-transition zirconium nb instabilities titanium stress metal
ISSN号	1098-0121
中文摘要	The elastic moduli c' and c(44) of beta-Ti with respect to external pressure P (up to about 138 GPa) are calculated with a first-principles plane-wave pseudopotential method. The accuracy of the calculations regarding the plane-wave cut-off energy, k-point mesh, and transferability of the pseudopotentials is carefully tested. It is found that the critical pressure beyond which beta-Ti satisfies the elastic stability conditions is about 60 GPa. The Mulliken population analysis shows that both s and p electrons transfer to the d orbitals with increasing pressure, however, the number of s electrons starts to increase when the pressure exceeds about 70 GPa. The number of d electrons at the critical pressure is about 2.96, in perfect agreement with the critical number of d electrons for a stable bcc Ti-V alloy, which demonstrates the correlation between the stability of bcc metals and their d orbital occupation. The bonding charge density calculations show charge accumulation on the d-t(2g) orbitals under high pressure, which may improve the elastic stability of beta-Ti.
原文出处	://WOS:000259368200002
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32824]
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	Q. M. Hu,S. Lu,R. Yang. Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method[J]. Physical Review B,2008,78(5).
APA	Q. M. Hu,S. Lu,&R. Yang.(2008).Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method.Physical Review B,78(5).
MLA	Q. M. Hu,et al."Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method".Physical Review B 78.5(2008).