Electronic structure and physical property of TiAl
(1.Physical DePartment, GUangxi University, Nanning 530004, P. R. China;
2.Institute of Nonequilibrium Materials Research,Central South University of Technology, Changsha 410083, P. R. China)
2.Institute of Nonequilibrium Materials Research,Central South University of Technology, Changsha 410083, P. R. China)
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.
Key words: TiAl; electronic structure; physical properties