Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations
文献类型：期刊论文
| 作者 | H. Zhang ; S. Q. Wang |
| 刊名 | Journal of Materials Science & Technology
 |
| 出版日期 | 2010 |
| 卷号 | 26期号:12页码:1071-1077 |
| 关键词 | First-principles Al-Ti Vibration Crystal structure ab-initio calculation crystal-structure phase-stability system aluminum zr compound phonons tial2 |
| ISSN号 | 1005-0302 |
| 中文摘要 | The structural stability of the intermetallics AlTi(3), Al(2)Ti, Al(3)Ti(4) and Al(3)Ti in the Al-Ti system has been investigated using density functional theory (DFT) and density functional perturbation theory (DFPT). The calculated ground-state convex hull is in agreement with the experimental researches. Al(3)Ti(4) (hP7) is metastable at 0 K and may be stabilized as the temperature increases due to the effects of the vibration entropy. For Al(2)Ti, r-Al(2)Ti is stable at 0 K and h-Al(2)Ti is stabilized by the vibration entropy at high temperatures. Al(3)Ti (tI16) is unstable considering vibration effects and Al(3)Ti (tI8) is the most stable structure at 0 K. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31689]  |
| 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 | H. Zhang,S. Q. Wang. Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations[J]. Journal of Materials Science & Technology,2010,26(12):1071-1077. |
| APA | H. Zhang,&S. Q. Wang.(2010).Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations.Journal of Materials Science & Technology,26(12),1071-1077. |
| MLA | H. Zhang,et al."Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations".Journal of Materials Science & Technology 26.12(2010):1071-1077. |
入库方式： OAI收割
来源：金属研究所
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