Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 23, Issue 48, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/48/485403
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Funding
- Office of Naval Research (ONR) in the United States [N0014-07-1-0638]
- DOE Basic Sciences [DOE DE-FG02-07ER46417]
- National Science Foundation [OCI-0821527]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [821527] Funding Source: National Science Foundation
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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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