| 引用本文格式: Tang Wei-Jie,Wang Hong-Ying,Li Zhi-Jun. First-principles study on hydrogen diffusion behavior in γ- Fe [J]. J. At. Mol. Phys., 2024, 41(3): 036002 (in Chinese) [汤伟杰,王红英,李志军. γ-Fe中氢扩散行为的第一性原理研究 [J]. 原子与分子物理学报, 2024, 41(3): 036002] |
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| γ-Fe中氢扩散行为的第一性原理研究 |
| First-principles study on hydrogen diffusion behavior in γ- Fe |
| 摘要点击 189 全文点击 28 投稿时间：2022-11-18 修订日期：2022-11-26 |
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| DOI编号
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| 中文关键词
第一性原理 氢扩散 γ-Fe 扩散激活能 电子结构 |
| 英文关键词
First principles Hydrogen diffusion γ-Fe Diffusion activation energy Electronic structures |
| 基金项目
深圳市科技研发资金课题 |
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| 中文摘要
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| 不锈钢中氢脆问题一直是研究者们关注热点，然而至今为止，对于钢中合金元素及空位与H原子之间的作用机理依然不清晰。采用第一性原理方法研究了 H原子在不同体系下γ-Fe（Fe8H、Fe7Cr/MoH、Fe7H）的扩散激活能、扩散系数以及扩散过渡态，对比了H原子在不同体系γ-Fe中的扩散难易程度，并从电子结构层次解释其相互作用。研究结果表明，空位的存在会改变H原子在γ-Fe中的扩散路径。在含空位的晶胞中H原子稳定存在于空位附近的近四面体间隙中，并沿空位附近的四面体间隙或八面体到四面体间隙路径扩散。γ-Fe中空位对H原子的影响是局域性的，一方面是捕获H原子的陷阱；另一方面降低了H原子的扩散激活能，促进H原子的扩散。而Cr/Mo的掺杂会降低空位对H原子的束缚，也会抑制H原子的扩散。 |
| 英文摘要
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| The problem of hydrogen embrittlement in stainless steel has always been a hot topic for researchers. However, until now, the mechanism of interaction between alloying elements and vacancy and H atom in steel remains unclear. The diffusion activation energy, diffusion coefficient and diffusion transition state of γ-Fe (Fe8H, Fe7Cr/MoH, Fe7H) of H atom in different systems are studied by using first-principles method. The diffusion difficulty of γ-Fe atom in different systems is compared, and the interaction is explained from the electronic structure level. The results show that the existence of vacancy changes the diffusion path of H atom in γ-Fe. In the cell with vacancy, H atom stably exists in the near tetrahedral gap near the vacancy and diffuses along the tetrahedral gap near the vacancy or the octahedral to tetrahedral gap path. The effect of vacancy on H atom in γ-Fe is local. On the one hand, it is a trap to capture H atom. On the other hand, the diffusion activation energy of H atom is reduced and the diffusion of H atom is promoted. However, the doping of Cr/Mo can reduce the binding of vacancy to H atom and inhibit the diffusion of H atom. |
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