Effect of the off-Diagonal d–d Electron Overlappings on the Effective Pair Interaction in the Equiatomic Cu–Ag Melt

详细

The effect of d electron overlapping between two neighboring atoms, which is off-diagonal in magnetic quantum number, on the effective pair interaction in the equiatomic Cu–Ag melt near the melting temperature is studied within the framework of the Wills–Harrison model. An increase in the fraction of off-diagonal overlapping is shown to increase the first minimum depth and to shift its coordinate to smaller interatomic distances for all three partial pair potentials.