Abstract
The structural stability, electronic structure, and elastic properties of MgZn(2), Mg(3)Zn(8)Ce, and Mg(4)Zn(7)Ce 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 Mg(3)Zn(8)Ce 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 Mg(4)Zn(7)Ce exhibits the highest toughness, while Mg(3)Zn(8)Ce demonstrates the best shear resistance. Thus, Ce doping increases the stability and bonding strength of MgZn(2), reduces material brittleness, and enhances material ductility. This computational analysis provides theoretical support for predicting the properties of Mg-Zn-Ce alloys.