Abstract
First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states (DOS), Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.
Published Version
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