First-principles approach to the mechanical properties of Al2CuX alloys

The mechanical properties of Al2CuX (X = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) alloys have been studied using the first-principles calculation. By analyzing the mechanical stability, it was found that Al2CuRh and Al2CuCd are mechanically unstable, and Al2CuPd and Al2CuAg do not satisfy the Voigt-Reuss-Hill theory. Therefore, in this work only studies the mechanical properties of Al2CuX (X = Y, Zr, Nb, Mo, Tc, Ru), we found the bulk modulus, shear modulus, Young's modulus and Vickers hardness and Pugh?s modulus ratio of Al2CuX are increases, while the Poisson's ratio decreases. In summary, studying the mechanical properties of Al2CuX provides more options for optimal design and advanced applications of Al alloys