Transferable pair potentials for liquid iron, cobalt and nickel
Küçük Resim Yok
Tarih
2002
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Effective inter-ionic pair potentials for liquid iron, cobalt and nickel are derived from second order pseudopotential perturbation theory with the transferable electron-ion 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.
Açıklama
Anahtar Kelimeler
Static Structure Factor, Pair Distribution Function, Pseudopotentials, Pair Potentials, Transition-Metals, Interionic Interactions, Thermodynamics, Fe, Co
Kaynak
Physics And Chemistry Of Liquids
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
40
Sayı
5
