Pressure dependence of structural, elastic and electronic of Mg2Y: AÂ first principles study

The first-principles calculations are applied to investigate the structural, elastic constants and electronic of Mg2Y alloy with increasing pressure in a range of 0-50 GPa. These properties are based on density functional theory (DFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The anisotropy, the shear modulus, and Young's modulus are also studied. It is found that pressure can significantly improve the ductility of Mg2Y. Moreover, elastic constants, anisotropies of Mg2Y increase monotonically with the increasing pressure. Furthermore, when external pressure reaches a high level (50 GPa), the structure phase transition of Mg2Y may be happened. Finally, results of density of state (DOS) reveal the structural stability decreased as compressed.