Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Zhenxin Gong; Hao Chen

doi:10.1117/12.3016484

1 February 2024 Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect

Zhenxin Gong, Hao Chen

Author Affiliations +

Proceedings Volume 13068, Fifth International Conference on Optoelectronic Science and Materials (ICOSM 2023); 130681S (2024) https://doi.org/10.1117/12.3016484
Event: Fifth International Conference on Optoelectronic Science and Materials (ICOSM 2023), 2023, Hefei, China

Abstract

The diffusion of hydrogen in polycrystal iron with/without void defect and the effects of hydrogen and void on the uniaxial tensile properties of polycrystal iron under different conditions were studied by molecular dynamics simulation method. The research results indicate that the diffusion coefficient of hydrogen in a model with a diameter of 30 Å void is 0.81 ∗ 10⁻⁵cm²/𝑠 at 300 K and hydrogen content is 0.5%, while it is 0.7 ∗ 10⁻⁵cm²/s without void. The void increases the diffusion rate of hydrogen by 15.7% under the same conditions. The tensile simulation results show that void and hydrogen reduce the tensile strength. The tensile strength without hydrogen and void is 6.7 GPa, 6.2 GPa with void, and 6.02 Gpa with 1% hydrogen and void. The two conditions reduce the tensile strength by 7.46% and 10.15% respectively. In addition, the influence of tensile rate is also studied. At high tensile rate (0.006~0.012/ps), the tensile rate of 0.012/ps was 8% higher than the 0.006/ps. This study provides important simulation data and scientific basis for the hydrogen embrittlement and void defect of nanograined Fe.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

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Zhenxin Gong and Hao Chen "Molecular dynamics study of the effect of hydrogen on the diffusion and tensile of polycrystal Fe with void defect", Proc. SPIE 13068, Fifth International Conference on Optoelectronic Science and Materials (ICOSM 2023), 130681S (1 February 2024); https://doi.org/10.1117/12.3016484

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