Electrons to phases of magnesium

This chapter presents the case study of bridging two length scales of electrons and phases in the context of integrated computational materials engineering (ICME). Magnesium (Mg) has the second lowest density of all structural metals after beryllium, and Mg alloys have superior specific stiffness and strength in comparison with many structural materials. In the context of Mg alloy development, over the past decade, there has been considerable effort toward computational simulation-aided alloy design. The chapter discusses two application examples of CALPHAD in Mg alloy design. The first application example is the phase evolution in an AZ61 alloy. The second application example is the ternary phase diagram calculation in Mg-Sn-based alloys. Besides modeling the thermodynamic properties, the CALPHAD approach has been extended to model elastic properties, molar volumes, and diffusion coefficients of multicomponent alloy.