Interatomic pair potentials and liquid structure of some HCP rare-earth metals
Küçük Resim Yok
Tarih
2003
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Effective pair potentials for some HCP liquid rare-carth metals near their melting points have been derived from the second order perturbation theory with the Heine-Abarenkov pseudopotential and the transferable electron-ion potential of Fiolhais and coworkers which was originally developed for the solid state. We have also constructed the Wills-Harrison (WH) model potentials. The s electron contribution to the effective potential has been taken into account with these potentials using different screening functions. in this work, recently proposed Karmakar-Joarder form of modified WH potentials has been applied to some HCP liquid metals, as Tb, Dy, Ho, Er and Lu in order to obtain the d state and f state contributions. The Singh form of WH potentials has also been calculated for comparison with those obtained by others. The liquid structure has been computed with both random phase approximation and the variational modified hypernetted chain (VMHNC) integral equation theory. It has been shown that the VMHNC results of static structure factors and pair distribution functions are in good agreement with the experimental data.
Açıklama
Anahtar Kelimeler
Liquid Structure, Effective Pair Potentials, Rare-Earth Metals, Electronic-Structure
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q2
Scopus Q Değeri
Q4
Cilt
5
Sayı
5
