Computational materials science for magnesium alloys

Tsuru, Tomohito   ; Mayama, Tsuyoshi*

Magnesium (Mg) alloys have a wide range of expanding applications as structural materials and biomaterials. On the other hand, there is room for improvement in mechanical properties and corrosion resistance, and there are many issues related to structural design and prediction of deformation behavior due to their remarkable plastic anisotropy, and material development based on material/process design is still actively conducted. In this paper, as computational materials science research into the mechanical properties of Mg alloys, we introduce a method for non-empirical evaluation of the effect of alloying on mechanical properties using first-principles calculations, and an analysis method for polycrystalline behavior and non-uniform deformation using the crystal plasticity finite element method, together with specific analysis examples.