Integral equations calculations and computer simulations of the static structure and ionic transport in molten nickel halides


Tasseven Ç. , Alcaraz O., Trullas J., Silbert M.

HIGH TEMPERATURE MATERIALS AND PROCESSES, cilt.17, ss.163-176, 1998 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 17 Konu: 3
  • Basım Tarihi: 1998
  • Dergi Adı: HIGH TEMPERATURE MATERIALS AND PROCESSES
  • Sayfa Sayısı: ss.163-176

Özet

We present the first integral equations calculations and computer simulations of the static structure and ionic transport properties of molten nickel dihalides near melting. The calculations have been carried out using the hypernetted chain theory of liquids (HNC), and for the simulations we have used molecular dynamics (MD). The potentials used for the calculations have a similar functional form as the semiempirical potentials originally proposed by Vashishta and Rahman in 1978 (Phys. Rev. Lett., 40, 1337) to study alpha-AgI.