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Abstract

The mechanical properties of Al-Mg-Si-type aluminum alloys may degenerate due to the hydrogen damage during servicing in hydrogen environment. The Mg ₂Si is the main strengthening phases in Al-Mg-Si-type aluminum alloys. Therefore, the mechanical properties of Mg ₂Si directly determine the strengths of Al-Mg-Si-type aluminum alloys. In this work, the effects of hydrogen atoms on the mechanical properties of Mg ₂Si 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 C ₁₁, C ₁₂and C 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 Mg ₂Si with and without H atoms. The difference between the densities of states with and without H atoms is used to investigate the change of Mg ₂Si induced by H atoms. The results show that hydrogen atoms significantly reduce the shear modulus and elastic modulus of Mg ₂Si, 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 Mg ₂Si. The analysis of density of states indicates that hydrogen atoms will induce the properties of Mg ₂Si 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 Mg ₂Si materials in a hydrogen environment.

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Corresponding author:Gou Guo-Qing,gouguoqing1001@163.com

Funds:Project supported by the Doctoral Innovation Fund Program of Southwest Jiaotong University, China (Grant No. D-CX201831) and the National Key Research and Development Program of China (Grant No. 2016YFB1200602-16).

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Phase	Source	Elastic constants/GPa
Phase	Source	C₁₁	C₁₂	C₄₄	C'	C₁₂–C₄₄
Mg₂Si	This work	113.2	22.2	45.2	45.5	–23.0
	Calculated^[20]	113.7	22.8	43.5
	Calculated^[6]	114.5	21.5	45.6
	Experimental^[21]	126.0	26.0	48.5
Mg₂Si-2.05 at.%H	This work	110.3	25.1	38.8	42.6	–13.7
Mg₂Si-4 at.%H	This work	109.0	26.1	37.8	41.4	–11.7
Mg₂Si-7.69 at.%H	This work	90.6	35.5	34.9	27.5	0.6

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Phase	Source	Modulus
Phase	Source	G_H/GPa	B_H/GPa	E/GPa	ν	B_H/G_H	H/GPa
Mg₂Si	This work	45.3	52.5	105.6	0.16	1.16	10.31
	Calculated [20]	46.2	52.5	107.1	0.16	—	—
	Calculated [6]	44.3	53.4	104.1	0.17	—	—
	Experimental [21]	—	59.0	120.0	—	—	—
Mg₂Si-2.05 at.%H	This work	40.2	53.4	96.5	0.17	1.32	9.07
Mg₂Si-4 at.%H	This work	39.2	53.7	94.7	0.18	1.37	8.56
Mg₂Si-7.69 at.%H	This work	31.7	53.8	79.5	0.28	1.69	4.55

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Vol. 68, Issue 17 - 2019-09-05

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