Electronic structure and physical property of TiAl
来源期刊：中国有色金属学报(英文版)1999年第4期
论文作者：高英俊 陈振华 黄培云 钟夏平
文章页码：672 - 676
Key words：TiAl; electronic structure; physical properties
Abstract: 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.
