title: Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method.
abstract: The combined interatomic pair potentials of TiZrNi, including Morse and Inversion Gaussian, are successfully built by the lattice inversion method. Some experimental controversies on atomic occupancies of sites 6-8 in W-TiZrNi are analyzed and settled with these inverted potentials. According to the characteristics of composition and site preference occupancy of W-TiZrNi, two stable structural models of W-TiZrNi are proposed and the possibilities are partly confirmed by experimental data. The stabilities of W-TiZrNi mostly result from the contribution of Zr atoms to the phonon densities of states in lower frequencies.
authors.affiliation: Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621900, People's Republic of China.
authors.forename: H
authors.initials: H
authors.lastname: Huang
authors.forename: D Q
authors.initials: DQ
authors.lastname: Meng
authors.forename: X C
authors.initials: XC
authors.lastname: Lai
authors.forename: T W
authors.initials: TW
authors.lastname: Liu
authors.forename: Y
authors.initials: Y
authors.lastname: Long
authors.forename: Q M
authors.initials: QM
authors.lastname: Hu