Transferable pair potentials for liquid iron, cobalt and nickel

Dalgic S. S., DALGIÇ S., TEZGÖR G.

Physics and Chemistry of Liquids, cilt.40, sa.5, ss.539-552, 2002 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 40 Sayı: 5
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1080/003191002100043376
  • Dergi Adı: Physics and Chemistry of Liquids
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.539-552
  • Anahtar Kelimeler: Pair distribution function, Pair potentials, Pseudopotentials, Static structure factor
  • Trakya Üniversitesi Adresli: Evet

Özet

Effective inter-ionic pair potentials for liquid iron, cobalt and nickel are derived from second order pseudopotential perturbation theory with the transferable electronion potential of Fiolhais and co-workers which was originally developed for the solid state. The liquid structure is obtained by the thermodynamically self consistent liquid state theory, the variational modified hypernetted chain (VMHNC) approximation. It has been found that the calculated structural properties at the investigated thermodynamic states just above the melting point agree well with experiment. In this work we have determined the parameters of liquids Fe, Co and Ni for the universal choice of the evanescent core pseudopotentials of Fiolhais'. We have shown that this pseudopotential is transferable to the liquid state if used this parameterisation.