振动对Al-Ti 金属间化合物结构稳定性的影响的第一原理计算

J. Mater. Sci. Technol. ›› 2010, Vol. 26 ›› Issue (12): 1071-1077.

• Research Articles • 上一篇下一篇

振动对Al-Ti 金属间化合物结构稳定性的影响的第一原理计算

Hui Zhang, Shaoqing Wang

中国科学院金属研究所

收稿日期:2009-11-09 修回日期:2010-04-08 出版日期:2010-12-31 发布日期:2010-12-21
通讯作者: 张会
基金资助:
中国国家基础研究项目;中国国家自然科学基金

Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations

Hui Zhang, Shaoqing Wang

Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Received:2009-11-09 Revised:2010-04-08 Online:2010-12-31 Published:2010-12-21
Contact: Hui Zhang
Supported by:
the National Basic Research Program of China (No. 2006CB605103) and the National Natural Science Foundation of China (No. 50971119)

摘要/Abstract

摘要： 我们应用密度泛函理论和密度泛函微扰理论研究了Al-Ti体系中AlTi3, Al2Ti, Al3Ti4 和 Al3Ti金属间化合物的结构稳定性。计算的基态结构与实验结果吻合。Al3Ti4(hp7)在0K时为亚稳相，由于振动熵的影响，Al3Ti4(hp7)随着温度的升高有可能变得稳定。对于Al2Ti，r-Al2Ti在0K时为稳定相，而在高温时，振动熵使h-Al2Ti成为稳定相。对于Al3Ti，考虑到振动效应，Al3Ti(tI16) 是不稳定的，Al3Ti(tI8)在0K时是最稳定的。

关键词: 第一原理, Al-Ti, 振动, 晶体结构

Abstract: The structural stability of the intermetallics AlTi₃, Al₂Ti, Al₃Ti₄ and Al₃Ti 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. Al₃Ti₄ (hP7) is metastable at 0 K and may be stabilized as the temperature increases due to the effects of the vibration entropy. For Al₂Ti, r-Al₂Ti is stable at 0 K and h-Al₂Ti is stabilized by the vibration entropy at high temperatures. Al₃Ti (tI16) is unstable considering vibration effects and Al₃Ti (tI8) is the most stable structure at 0 K.

Key words: First-principles, Al-Ti, Vibration, Crystal structure

张会王绍青. 振动对Al-Ti 金属间化合物结构稳定性的影响的第一原理计算[J]. J. Mater. Sci. Technol., 2010, 26(12): 1071-1077.

Hui Zhang Shaoqing Wang. Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations[J]. J Mater Sci Technol, 2010, 26(12): 1071-1077.

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振动对Al-Ti 金属间化合物结构稳定性的影响的第一原理计算

Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles Calculations

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