• Acta Physica Sinica
  • Vol. 68, Issue 17, 177102-1 (2019)
Zheng-Hong Fu, Ting Li, Mei-Le Shan, Kang Guo, and Guo-Qing Gou*
DOI: 10.7498/aps.68.20190368 Cite this Article
Zheng-Hong Fu, Ting Li, Mei-Le Shan, Kang Guo, Guo-Qing Gou. Effect of H on elastic properties of Mg2Si by the first principles calculation [J]. Acta Physica Sinica, 2019, 68(17): 177102-1 Copy Citation Text show less

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 C11, C12 and C44. 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.
Zheng-Hong Fu, Ting Li, Mei-Le Shan, Kang Guo, Guo-Qing Gou. Effect of H on elastic properties of Mg2Si by the first principles calculation [J]. Acta Physica Sinica, 2019, 68(17): 177102-1
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