Calculation of partial structure factors of a less-simple binary alloy

Abstract:

The partial static structure factors, using the Faber-Ziman (FZ) theory, have been calculated for Ag-In alloy. For 20% Ag at 623 K and 70% Ag at 973 K, the interionic pair potential based on the Bretonnet-Silbert (BS) formalism are calculated and the hard sphere diameters for the component elements are estimated from the potential profile using the linearised Weeks-Chandler-Andersen (LWCA) method. The average number densities are calculated on the assumption that the atomic volumes are simply additive. The calculated structure factors are compared with the experimental values. The partial structure factors for Ag-Ag at 20% Ag and In-In at 70% Ag appear to be slightly out of phase with the calculated values particularly in large q-region. From the calculations it appears that this discrepancy is related to the process of derivation of the experimental structure factors from the total one, and the Ag-In alloy can be described by a mixture of hard spheres.