Structural, elastic and electronic properties of C14-type Al2M (M=Mg, Ca, Sr and Ba) Laves phases

The structural and mechanical properties, Debye temperatures and anisotropic sound velocities of the Laves phases Al2M (M=Mg, Ca, Sr and Ba) with C14-type structure were investigated using the first-principles corresponding calculations. The corresponding calculated structural parameters and formation enthalpies are in good agreement with the available theoretical values, and Al2Ca has the best phase stability. The mechanical properties, including elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν, were deduced within the Voigt-Reuss-Hill approximation. The brittleness and ductility were estimated by the values of Poisson ratio, B/G and Cauchy pressure. Moreover, the elastic anisotropy was investigated by calculating and discussing several anisotropy indexes. Finally, the electronic structures were used to illustrate the bonding characteristics of C14-Al2M (M=Mg, Ca, Sr and Ba) phases.