First‐Principles Study of Elastic Anisotropy and Thermal Conductivity of Ca‐Doped Zn‐Mg Intermediate Phase Mg2Zn11

ABSTRACT The significance of Mg 2 Zn 11 in Zn‐Mg alloy systems has sparked considerable interest. In this work, the phase stability, elasticity, electronic characteristics, and thermal conductivity of Ca‐doped Mg 2 Zn 11 were explored based on the first‐principles calculations. The calculated results show that doping with Ca at the 2Mg and 4–6Mg sites enhances the stability, Ca doping changes the elastic properties, and increases the ductility of Mg 2 Zn 11 . Moreover, Ca doping changes the elastic anisotropy in different directions. Besides, doping Ca at the 1Mg–4Mg sites also improves the thermal conductivity of Mg 2 Zn 11 . These findings shed light on the potential benefits of doping in enhancing the overall performance of Mg 2 Zn 11 in Zn‐Mg alloys.