Phonon dispersions in random alloys: A method based on special quasi-random structure force constants

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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 Cu3Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.

Original languageEnglish (US)
Article number485403
JournalJournal of Physics Condensed Matter
Volume23
Issue number48
DOIs
StatePublished - Dec 7 2011

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Dispersions
disorders
Inelastic neutron scattering
Density functional theory
inelastic scattering
neutron scattering
density functional theory
matrices
Chemical analysis
approximation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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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 Cu3Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.",
author = "Yi Wang and Zacherl, {Chelsey L.} and Shunli Shang and Chen, {Long Qing} and Liu, {Zi Kui}",
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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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