Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds

The Al–Cu–TM (TM = transition metal) alloy system has attracted great attention for both excellent glass-forming ability and its interesting physical properties. In this work, an investigation into the crystal, electrical and elastic properties of the AlCu2TM (TM = Ti, Zr, and Hf) compounds has been conducted by first-principles calculations based on density-functional theory. The fully relaxed structure parameters of the AlCu2TM compounds are in good agreement with previous experimental and other theoretical results. Besides, the cohesive energies of all the AlCu2TM compounds have been evaluated. The energy band and densities of state of these compounds are also obtained. According to the calculated single crystal elastic constants, all the compounds are mechanically stable. The polycrystalline bulk moduli, shear moduli, Young’s moduli and Poisson’s ratio have been deduced by using Voigt–Reuss–Hill (VRH) approximations. The calculated negative Cauchy pressure and ratio of bulk modulus to shear modulus indicated that the AlCu2TM compounds are ductile materials. The Debye temperatures of the AlCu2TM compounds decrease with increasing the TM (Ti, Zr, and Hf) atomic number.