Materials Design for High-Strength Mg-Based Alloys by Understanding from Ab Initio Calculation

Abstract

The applications of ab initio calculations for deformation mechanisms of Mg-based alloys are discussed. First, Peierls stress of pure magnesium is calculated from generalized stacking fault (GSF) energies obtained by ab initio calculations. Second, materials design is applied to develop new Mg-based alloys exhibiting high strength. The atomic size factors of some Mg-based solid solutions are calculated by ab initio calculations as a first step of searching most effective solute element for the solid-solution strengthening.