First-Principles Study of the Stability, Electronic Structure, and Mechanical Properties of Ce-Doped MgZn2

The structural stability, electronic structure, and elastic properties of MgZn₂, Mg₃Zn₈Ce, and Mg₄Zn₇Ce have been investigated by adopting first-principles calculations methods based on density functional theory. The calculated lattice parameters agree well with experimental values and previous calculations. Formation enthalpy and binding energy calculations show that Mg₃Zn₈Ce has the highest alloying ability and structural stability. Electronic structure analysis suggests that Ce doping forms strong covalent bonds with Mg and Zn atoms, enhancing the stability of the system. Mechanical property calculations show that Mg₄Zn₇Ce exhibits the highest toughness, while Mg₃Zn₈Ce demonstrates the best shear resistance. Thus, Ce doping increases the stability and bonding strength of MgZn₂, reduces material brittleness, and enhances material ductility. This computational analysis provides theoretical support for predicting the properties of Mg-Zn-Ce alloys.