TY - JOUR
T1 - Phonon dispersions in random alloys
T2 - A method based on special quasi-random structure force constants
AU - Wang, Yi
AU - Zacherl, Chelsey L.
AU - Shang, Shunli
AU - Chen, Long Qing
AU - Liu, Zi Kui
PY - 2011/12/7
Y1 - 2011/12/7
N2 - 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 Cu3Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.
AB - 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 Cu3Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.
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U2 - 10.1088/0953-8984/23/48/485403
DO - 10.1088/0953-8984/23/48/485403
M3 - Article
C2 - 22080800
AN - SCOPUS:82455209442
SN - 0953-8984
VL - 23
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 48
M1 - 485403
ER -