title: Phase stability and site preference of Tb-Fe-Co-V compounds.
abstract: The effect of cobalt on the structural properties of intermetallic Tb₃Fe(₂₇.₄-x)Co(x)V₁.₆ with Nd₃(Fe,Ti)₂₉ structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the preferential occupation site of the V atom is found to be the 4i(Fe3) site, and Fe atoms are substituted for Co atoms with a strong preference for the 8j(Fe8) site. The calculated lattice constants coincide quite well with experimental values. The calculated crystal structure can recover after either an overall wide-range macrodeformation or atomic random motion, demonstrating that this system has the stable structure of Nd₃(Fe,Ti)₂₉. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.
authors.affiliation: Institute of Applied Physics, University of Science and Technology, Beijing 100083, China. jingsun9713vj@yahoo.com
authors.forename: Jing
authors.initials: J
authors.lastname: Sun
authors.forename: Jiang
authors.initials: J
authors.lastname: Shen
authors.forename: Ping
authors.initials: P
authors.lastname: Qian
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D003198:Computer Simulation; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition
chemical_list: D008670:Metals; D003035:Cobalt