The structural stability, elastic constants and electronic structure of Al–Sr intermetallics by first-principles calculations

The lattice constants, enthalpies of formation, elastic constants and electronic structures of Al–Sr intermetallics have been calculated by first-principles method within generalized gradient approximation. The calculated lattice constants and enthalpies of formation are in good agreement with experimental and other theoretical results. The polycrystalline bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are also estimated from the calculated single crystalline elastic constants. The total and partial electronic densities of state for the intermetallics were obtained, and the results indicated that Al2Sr-oI is more stable than Al2Sr-cF. Finally, longitudinal, transverse and average sound velocities and Debye temperature are estimated.