Effect of H on elastic properties of Mg2Si by the first principles calculation

Abstract

The mechanical properties of Al-Mg-Si-type aluminum alloys may degenerate due to the hydrogen damage during servicing in hydrogen environment. The Mg₂Si is the main strengthening phases in Al-Mg-Si-type aluminum alloys. Therefore, the mechanical properties of Mg₂Si directly determine the strengths of Al-Mg-Si-type aluminum alloys. In this work, the effects of hydrogen atoms on the mechanical properties of Mg₂Si are investigated by first principle calculation, which is based on the density function theory. First of all, we calculate the single crystal elasticity constants of <i>C</i>₁₁, <i>C</i>₁₂ and <i>C</i>₄₄. Then the elasticity modulus, Poisson’s ratio and hardness of polycrystalline are calculated by using the crystal elasticity constants. Furthermore, we also calculate the tensile properties of Mg₂Si with and without H atoms. The difference between the densities of states with and without H atoms is used to investigate the change of Mg₂Si induced by H atoms. The results show that hydrogen atoms significantly reduce the shear modulus and elastic modulus of Mg₂Si, resulting in the strength and hardness decreasing, but the toughness increasing. The calculations of tensile properties indicate that H atoms reduce the fracture strength but enhance the fracture elongation of Mg₂Si. The analysis of density of states indicates that hydrogen atoms will induce the properties of Mg₂Si to transform from semiconductor to metal properties. The calculated results in this paper can provide a reference basis for revealing the mechanism of strength reduction of Mg₂Si materials in a hydrogen environment.