Abstract
The structural and elastic properties under pressure effect of Hf2AlC and Hf2AlN have been studied using the pseudo-potential plane-waves method based on density functional theory. Lattice parameters and their pressure dependence as well as elastic constants and their pressure dependence were calculated. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline Hf2AlX aggregates. We estimated the Debye temperature of Hf2AlX from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Hf2AlC and Hf2AlN compounds, and it still awaits experimental confirmation.
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