Abstract Scope |
Phase prediction in multicomponent alloys remains one of the most fundamental challenges. Navigating the vast compositional space of these alloys requires a predictive capability to efficiently guide alloy discovery and microstructure design. Recently we have developed a Multicell Monte Carlo (MC)^2 method, based on first-principles calculations, to study phase formation in multicomponent alloys. This method is particularly powerful when applied to multicomponent systems, for which phase diagrams do not exist. First, I introduce the (MC)^2 method and present its successful prediction of the stable phases of known binary systems. Next, I will present the application of (MC)^2 to high entropy alloys and discuss the effect of emerging stable phases on deformation mechanisms and consequently the overall mechanical behavior. |