The first-principles calculations for the elastic properties of Zr2Al under compression

The first-principles calculations were applied to investigate the structural, elastic constants of Zr2Al 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 Zr2Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr2Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr2Al. Moreover, the elastic constants of Zr2Al 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.

The calculated elastic constants Cij as a function of pressure P.Figure optionsDownload as PowerPoint slideResearch highlights▶ It is found that the five independent elastic constants increase monotonically with pressure. C11 and C33 vary rapidly as pressure increases, C13 and C12 becomes moderate. However, C44 increases comparatively slowly with pressure. Figure shows excellent satisfaction of the calculated elastic constants of Zr2Al to these equations and hence in our calculation, the Zr2Al is mechanically stable at pressure up to 100 GPa.