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

Zheng-Hong Fu; Ting Li; Mei-Le Shan; Kang Guo; Guo-Qing Gou

doi:10.7498/aps.68.20190368

Journals >Acta Physica Sinica >Volume 68 >Issue 17 >Page 177102-1 > Article

Acta Physica Sinica
Vol. 68, Issue 17, 177102-1 (2019)

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

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

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Super-cell structural model of Mg2Si-H system.H原子位于八面体间隙的Mg2Si-H体系超晶胞结构模型

Fig. 1. Super-cell structural model of Mg₂Si-H system. H原子位于八面体间隙的Mg₂Si-H体系超晶胞结构模型

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Relationships between C11, C12, C44 and C' as a function of H atoms content.弹性常数C11, C12, C44和C'随氢原子浓度增加的变化趋势

Fig. 2. Relationships between C₁₁, C₁₂, C₄₄ and C' as a function of H atoms content. 弹性常数C₁₁, C₁₂, C₄₄和C'随氢原子浓度增加的变化趋势

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Fig. 3. Shear moduli G, bulk moduli B, Young's moduli E, Poisson ratios ν, brittleness B_H/G_H and Hardness H as a function of H atoms content. 剪切模量(G_H)、体模量(B_H)、弹性模量(E)、泊松比(ν)、脆性(B_H/G_H)及硬度(H)与体系H原子浓度的变化关系

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Fig. 4. Stress vs. strain curves of 1 × 1 × 2 super cell with 4 at.% and without H during stretching along [001] direction Mg₂Si 1 × 1 × 2超晶胞和4 at.% Mg₂Si-H超晶胞沿[001]方向进行拉伸的应力-应变曲线

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Fig. 5. DOS and PDOS of (a) Mg2Si and (b) Mg₂Si-7.69 at.% H. (a) Mg₂Si 和 (b) Mg₂Si-7.69 at.%H 总态密度和分波态密度

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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

Table 1.

Elastic constant of Mg₂Si-H system.

Mg₂Si-H体系晶体弹常数计算结果

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

Table 2.

Modulus of Mg₂Si-H system.

Mg₂Si-H体系模量

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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