title: Phonon dispersions in random alloys: a method based on special quasi-random structure force constants.
abstract: In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with respect to the wavevector space of the ideal lattice, by averaging over the force constants of a special quasi-random structure. Without additional approximations beyond standard density functional theory, the present scheme takes into account the local atomic position relaxations, the composition disorder, and the force constant disorder in a random alloy. Numerical results are presented for disordered Cu(3)Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.
authors.affiliation: Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Yi
authors.initials: Y
authors.lastname: Wang
authors.forename: Chelsey L
authors.initials: CL
authors.lastname: Zacherl
authors.forename: Shunli
authors.initials: S
authors.lastname: Shang
authors.forename: Long-Qing
authors.initials: LQ
authors.lastname: Chen
authors.forename: Zi-Kui
authors.initials: ZK
authors.lastname: Liu