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.
Translated title of the contributionInfluence of Accounting of Non-Diagonal d-d-Electron Couplings on the Effective Pair Interaction in the Equatomonic Cu-Ag Alloy
Original languageRussian
Pages (from-to)322-328
JournalРасплавы
Issue number4
DOIs
Publication statusPublished - 2019

    Level of Research Output

  • VAK List

    GRNTI

  • 31.15.00

ID: 10346548