Abstract
The first-principles calculations were applied to investigate the structural, elastic constants of Zr 2Al alloy with increasing pressure. These properties are based on the plane wave pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The result of the heat of formation of Zr 2Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr 2Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr 2Al. Moreover, the elastic constants of Zr 2Al increase monotonically and the anisotropies decrease with the increasing pressure. Finally, it is observed that Zr d electrons are mainly contributed to the density of states at the Fermi level.
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