Phonon dispersions and elastic constants of disordered Pd-Ni alloys

Kart S., Tomak M., Cagin T.

PHYSICA B-CONDENSED MATTER, vol.355, pp.382-391, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 355
  • Publication Date: 2005
  • Doi Number: 10.1016/j.physb.2004.11.066
  • Journal Name: PHYSICA B-CONDENSED MATTER
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.382-391
  • Keywords: molecular dynamics, Sutton-Chen potential, transition metals, disordered alloys, phonon dispersion relations, elastic constants, FCC TRANSITION-METALS, EMBEDDED-ATOM-METHOD, MOLECULAR-DYNAMICS SIMULATIONS, FINNIS-SINCLAIR POTENTIALS, LATTICE-DYNAMICS, MECHANICAL-PROPERTIES, NOBLE-METALS, ELECTRONIC-STRUCTURE, NEUTRON-SCATTERING, AG ALLOYS
  • Middle East Technical University Affiliated: Yes

Abstract

Phonon frequencies of Pd-Ni alloys are calculated by molecular dynamics (MD) simulation. Lattice dynamical properties computed from Sutton-Chen (SC) and quantum Sutton-Chen (Q-SC) potentials as a function of temperature are compared with each other. We present all interatomic force constants up to the 8th nearest-neighbor shell obtained by using the calculated potential. Elastic constants evaluated by two methods are consistent with each other. The transferability of the potential is also tested. The results are in good agreement with experimental data and other calculations. (C) 2004 Elsevier B.V. All rights reserved.