A comparative study of Cu-Au, Ag-Au and Ag-Cu alloys: A pseudopotential approach

Abstract

Using the pseudopotential approach, we have calculated the mechanical characteristics of the alloys Cu-Au, Ag-Au, and Ag-Cu. We have employed pseudopotentials due to Pandya et al. (Physica B, 2001;307:138–149) and Bhatia et al. (Philos. Mag., 2021;101(13): 1602–1618) to calculate PDC (Phonon dispersion curves), P-DoS (Phonon density of states), WT (Debye-Waller factor), u¯2 (mean square displacement), heat capacity (CP), elastic constants (C11, C12 and C44), bulk modulus (B) and anisotropic factor (A). In the absence of experimental research, theoretical findings of PDC for alloys AgAu3 and AgCu3 (excluding CuAu3) are provided for the first time, which may be used to estimate the comprehensive physical characteristics. Our elastic constants findings agree with existing experimental results. These pseudopotentials have been found successfully for the study of solid as well as liquid metal properties.