First-principles phase transition and equation of state of titanium
文献类型：期刊论文
| 作者 | Y. J. Hao ; L. Zhang ; X. R. Chen ; Y. H. Li ; H. L. He |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2008 |
| 卷号 | 146期号:3-4页码:105-109 |
| 关键词 | Ti phase transition equation of state augmented-wave method thermodynamic properties crystal-structures elastic-constants c-bn pressures solids ti model omega |
| ISSN号 | 0038-1098 |
| 中文摘要 | The projector augmented wave method (PAW) within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) is applied to investigate the effect of hydrostatic pressure on the structures of titanium metal. In our calculations, the full geometry optimization for all the structures at each volume considered is performed. The phase sequence omega -> gamma -> delta has been obtained and is in good agreement with the experimental results of Vohra et al. and Akahama et al. The obtained phase transition delta -> bcc is at ca. 160.9 GPa. This conclusion is in accordance with those of Kutepov et al. and Joshi et al. The quasi-harmonic Debye model for the first time is used to predict phase diagam of alpha -> omega and the result is in better agreement with the experimental data than those from earlier calculations at 300 K. (C) 2008 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32797]  |
| 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. First-principles phase transition and equation of state of titanium[J]. Solid State Communications,2008,146(3-4):105-109. |
| APA | Y. J. Hao,L. Zhang,X. R. Chen,Y. H. Li,&H. L. He.(2008).First-principles phase transition and equation of state of titanium.Solid State Communications,146(3-4),105-109. |
| MLA | Y. J. Hao,et al."First-principles phase transition and equation of state of titanium".Solid State Communications 146.3-4(2008):105-109. |
入库方式： OAI收割
来源：金属研究所
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