|
| Molecular dynamics study of interstitial hydrogen diffusion in α-Mg |
| Received:August 29, 2024 Revised:December 02, 2024 |
| View Full Text View/Add Comment Download reader |
| DOI：10.7511/jslx20240829001 |
| KeyWord:α-Mg molecular dynamics simulation hydrogen diffusion cluster concentration dependence |
| Author | Institution |
| 于浩伟 |
大连理工大学 工业装备结构分析优化与CAE软件全国重点实验室, 大连 ;大连理工大学 工程力学系, 大连 |
| 张兴丽 |
大连理工大学 工业装备结构分析优化与CAE软件全国重点实验室, 大连 ;大连理工大学 工程力学系, 大连 |
| 王祥金 |
大连理工大学 工业装备结构分析优化与CAE软件全国重点实验室, 大连 ;大连理工大学白俄罗斯国立大学联合学院, 大连 |
| 崔翰文 |
大连理工大学 工业装备结构分析优化与CAE软件全国重点实验室, 大连 ;大连理工大学 工程力学系, 大连 |
| 赵红华 |
大连理工大学 工业装备结构分析优化与CAE软件全国重点实验室, 大连 ;大连理工大学 工程力学系, 大连 |
| 赵红霞 |
山东大学 能源与动力工程学院, 济南 |
|
| Hits: 29 |
| Download times: 17 |
| Abstract: |
| Magnesium-based hydrogen storage materials have attracted much attention due to their abundant natural availability,high hydrogen storage capacity,and low cost,making them one of the best-performing solid-state hydrogen storage materials available.However,a significant challenge in their practical application is the slow hydrogen absorption and desorption rates.Hydrogen diffusion,as a rate-limiting step in the kinetics of hydrogen absorption and desorption,is crucial for addressing this issue.In this study,classical molecular dynamics methods were employed to investigate the dynamic diffusion behavior of hydrogen within the lattice interstices of α-Mg.The research reveals that hydrogen diffusion is dependent on both temperature and concentration.Specifically,the self-diffusion coefficient of hydrogen atoms increases with rising temperature and decreasing concentration.These computational results are consistent with findings from other studies.Analysis of energy and atomic diffusion processes indicates that the decrease in the diffusion coefficient with increasing concentration is due to hydrogen clusters elevating the diffusion energy barrier,which reduces the hydrogen atom jump rate.The formation and decomposition of these clusters follow specific intrinsic patterns related to both temperature and concentration.This study enhances the understanding of the intrinsic mechanisms of hydrogen diffusion and provides valuable insights for improving hydrogen absorption and desorption rates,contributing to the effective design of hydrogen storage applications. |
|
|
|