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; Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method
	Q. M. Hu; S. Lu; R. Yang
	2008 ; 2008
发表期刊	Physical Review B ; Physical Review B
ISSN	1098-0121 ; 1098-0121
卷号	78 期号:5
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.; 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.
部门归属	[hu, qing-miao; lu, song; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;qmhu@imr.ac.cn ; [hu, qing-miao; lu, song; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;qmhu@imr.ac.cn
关键词	Ab-initio Ab-initio Electronic-structure Electronic-structure Crystal-structures Crystal-structures Phase-transition Phase-transition Zirconium Zirconium Nb Nb Instabilities Instabilities Titanium Titanium Stress Stress Metal Metal
URL	查看原文 ; 查看原文
WOS记录号	WOS:000259368200002 ; WOS:000259368200002
引用统计	被引频次：39[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/321006/32824
专题	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, Elastic stability of beta-Ti under pressure calculated using a first-principles plane-wave pseudopotential method[J]. Physical Review B, Physical Review B,2008, 2008,78, 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).