A “local” stacking fault energy model for concentrated alloys

Abstract

We propose a simple bond energy model that can accurately predict the average stacking fault energy (SFE) in concentrated solid-solution alloys. The SFE is approximated by the energy difference of relevant bulk phases for which bond energies are determined. These bond energies are then used to determine the SFE distribution across the compositional space within a given alloy system, without performing additional calculations or refit parameters, thereby avoiding the computational cost and other limitations of stacking fault supercell calculations. We demonstrate that the model can be applied to random solid solutions and alloys with short-range ordering.