The influence of alloying on the stacking fault energy of gold from density functional theory calculations

The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Ta Cr substituted into Au at concentrations up to 4%. A comparison various proposed methodologies calculate SFEs is given. intrinsic SFE decreases for all alloying value Au, but energies (both stable unstable) vary strongly the distance element region, alloy concentration. compositional dependence on volume change associated determined. This work demonstrates that influenced by misfit strain caused elements. Moreover, computed provide information valuable developing an understanding deformation behavior Au-alloys.