Electronic structure and physical property of TiAl

作     者：高英俊 陈振华 黄培云 钟夏平 

作者机构：广西大学物理系 广西 南宁 中南工业大学非平衡材料科学与工程所 湖南 长沙 

出 版 物：《中国有色金属学会会刊：英文版》 (Transactions of Nonferrous Metals Society of China)

年 卷 期：1999年第9卷第4期

页      面：672-676页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：广西大学博士科研启动基金 

主　　题：TiAl electronic structure physical properties 

摘      要：Using a new developed valence bond theory of intermetallic compound, the electronic structure and properties of TiAl were analysed systematically. It was determined that the valence electronic structure of Ti and Al atom in TiAl to be [ (4sf)0.42 (4sc) 1.36 (3dc)2.22]Ti and[ (3sf)0.39 (3sc)0.59 (3dc)2.02 ] Al respectively. According to these electronic structure, lattice constant, cohesive energy, potential curve, bulk modulus and temperature dependence of linear thermal expansion coefficient have been calculated, most of the theoretical values of these properties are in good agreement with experiment ones.