Transferability of Sutton-Chen Potential Parameters in Au-Ni Binary Metal Alloys


Uludogan M., Cagin T., TOMAK M.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, cilt.6, ss.942-949, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 6 Konu: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1166/jctn.2009.1129
  • Dergi Adı: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Sayfa Sayıları: ss.942-949

Özet

The dynamic and static properties of Au, Ni and Au-Ni alloy system are investigated by means of Molecular Dynamics using the Sutton-Chen potential. Two different potential parameters set are applied for this potential: The original Sutton-Chen parameters set and quantum-Sutton-Chen parameters set. This work concentrates on the transferability of potential model parameters by means of enthalpy of mixing, nearest neighbor Warren-Cowley short-range order parameter, diffusion coefficient, and the static structure factor. Calculations have been carried out in solid and liquid. The atomic structure and thermodynamic properties of the alloy also constitute basic questions we address in this investigation.