Ion-electron pseudopotentials for liquid alloys with small charge-transfer effects
Küçük Resim Yok
Tarih
1996
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A formalism for computing pseudopotentials for alloys is presented which introduces small charge-transfer effects, so that metallic bonding is still dominant. In this work, the pseudopotentials are calculated by taking into account, through averages, the presence of the two types of ions using the neutral pseudoatom method and by allowing for small chemical effects through charge transfer from the conduction band to one of the components of the alloy. Two possible models for the charge transfer are discussed. Results are presented for a liquid Li-Ba alloy as a test case.
Açıklama
9th International Conference on Liquid and Amorphous Metals -- AUG 27-SEP 01, 1995 -- CHICAGO, IL
Anahtar Kelimeler
Molecular-Dynamics, Li/Ba Alloys, Density
Kaynak
Journal Of Non-Crystalline Solids
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
207
