title: Substitution behavior of Si in Al(3)Ti (D0(22)): a first-principles study.
abstract: A first-principles total-energy plane-wave pseudopotential method based on density functional theory has been used to investigate the site preference of Si in Al(3)Ti. The site preference parameter S has been calculated and the value of S decreases on increasing Si concentration, but is always greater than 1 while the Si concentration is lower than 25 at.%, indicating Si has a strong site preference for the Al sublattice. The physical origin of the site preference of Si in Al(3)Ti was studied by calculating the densities of states (DOSs) of the Al(3)Ti-Si systems. The heat of formation and the DOS of the position of the Fermi energy level were also studied to analyze the site preference of Si in Al(3)Ti.
authors.affiliation: The State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, People's Republic of China.
authors.forename: Guoliang
authors.initials: G
authors.lastname: Zhu
authors.forename: Yongbing
authors.initials: Y
authors.lastname: Dai
authors.forename: Da
authors.initials: D
authors.lastname: Shu
authors.forename: Jun
authors.initials: J
authors.lastname: Wang
authors.forename: Baode
authors.initials: B
authors.lastname: Sun