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The calculated lattice parameters and enthalpies of formation of A12Ca, Al2Sr,A14Ca, Al4Sr,Mg2Ca,and Mg2Sr phase in Mg-Al-Ca-Sr alloy system were compared with both calculation results and experimental data published in references available, and the structural stability of these intermetallic compounds phases were estimated from the energetic point of view. The results showed that A12Ca phase had a higher structural stability. After further calculation of lattice parameters and enthalpies of formation of Al2(Ca,Sr) phase with Sr and Ca variation respectively, the structural stability of Al2(Ca,Sr) phase was predicted from the thermodynamic point of view. The results showed that Al2(Ca,Sr) phase had a good alloying ability and the Al2(Ca,Sr) with various Ca/Sr atom ratio was either stable, which demonstrated the mutual solubility of Ca and Sr in Al2(Ca,Sr) phase. The elastic constants and mechanical parameters for Mg, Al2 (Ca, Sr) and Al4Sr in Mg-5%Al-Ca-Sr alloy were further calculated. Results showed that the obtained elastic constants and mechanical parameters of Mg were accordant with the experimental results and Al4Sr is both of the best ductility and plasticity, while Al2 (Ca, Sr) is both of poorest ductility and plasticity in Mg-Al-Ca-Sr alloy.

Structural stability and elastic constants of precipitate phases of Mg-5%Al alloy with combined Ca and Sr addition from first-principles calculations