N. E. Dubinin
ABSTRACT
Within the framework of the Wills–Harrison model, the effect of taking into account d-electron overlaps between two neighboring atoms off-diagonal in terms of the magnetic quantum number on the effective pair interaction in an equiatomic Cu–Ag melt near the melting point has been studied. It was found that an increase in the share of off-diagonal overlaps leads to an increase in the depth of the first minimum and to a shift of its coordinate towards smaller values of the interatomic distance for all three partial pair potentials.
KEYWORDS
transition-metal melts, Wills–Harrison model, model Bretonnet–Silbert pseudopotential, d–d electron overlap, effective pair interaction
DOI: 10.1134/S0235010619040030