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
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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 | |
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). |
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