First-principles study on the mechanical properties of Al₂ZnTM alloys

The mechanical properties of Al_2ZnTM (TM = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, and Cd) alloys have been studied using the first-principles calculation. By analyzing the mechanical stability, it was found that Al_2ZnPd Al_2ZnAg and Al_2ZnCd are mechanically unstable, and the rest all mechanical stable. Therefore, in this work only studies the mechanical properties of Al_2ZnTM (TM = Y, Zr, Nb, Mo, Tc, Ru, and Rh), including Young?s modulus, lattice constants, super cell volume, atomic weight and density. We found the Young?s modulus maximum is Al_2ZnMo , the value is 239.01 GPa, the Al_2ZnMo has maximum stiffness. The density of Al_2ZnRu its maximum value 6586.00 kg/m3. In summary, studying the mechanical properties of Al_2ZnTM provides more options for optimal design and advanced application of Al_2ZnTM alloys.