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

作     者：Hui Zhang and Shaoqing Wang Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China 

作者机构：Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Shenyang 110016 China 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2010年第26卷第12期

页      面：1071-1077页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the National Basic Research Program of China (No.2006CB605103) the National Natural Science Foundation of China (No.50971119) 

主　　题：First-principles Al-Ti Vibration Crystal structure 

摘      要：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.