基于第一性原理的 α-Fe 固溶原子与位错相互作用研究

以 α-Fe 为主要成分的钢的力学性能极易被氢和氦元素破坏，导致无预警地提前断裂，出现氢脆和氦脆现象，造成严重安全隐患。尽管针对氢脆和氦脆机理的研究已经进行了近 150 年，学界尚未对此形成统一认知。实验证据表明，氢和氦固溶原子与位错之间的相互作用对氢脆和氦脆的贡献不可忽略，然而相关机理尚不明晰。本文基于弹性力学和密度泛函理论，研究 α-Fe 中氢和氦固溶原子与位错的相互作用，根据体系总能量变化分析固溶原子溶解位置，根据过渡态理论计算固溶原子扩散行为，基于费米狄拉克统计规律预测位错周围固溶原子浓度分布。结果显示，α-Fe 的位错弹性区，氦固溶原子不会发生溶解位置转移，而氢在特定区域将发生溶解位置转移。当氢从四面体间隙扩散经过八面体间隙时，将被异常地捕获于八面体间隙中。氢固溶原子的异常捕获现象提升了其扩散速率，且增强了在位错周围的聚集效应。本文使用的计算方法可推广至其他固溶体，用于分析位错与固溶原子的相互作用、预测固溶原子的溶解状态、扩散行为和浓度分布。发现的氢在位错周围的异常溶解现象，对于理解氢脆机理、提升钢材服役可靠性、降低维护成本、实现能源结构的绿色转型有一定指导意义。

The mechanical properties of steels with α-Fe as the main component are easily destroyed by hydrogen and helium elements, resulting in no-warning immature cracks, which are referred as hydrogen embrittlement and helium embrittlement, causing serious safety hazards.  Although the research on the mechanism of hydrogen embrittlement and helium embrittlement has been carried out for nearly 150 years, the academic community has not yet formed a unified understanding of this.  Experimental evidence shows that the interaction between hydrogen and helium solute atoms and dislocations contributes non-negligiblly to hydrogen embrittlement and helium embrittlement, but the related mechanism is not clear yet.  Based on elastic mechanics and density functional theory, this thesis studies the interaction of hydrogen and helium solute atoms and dislocations in α-Fe.  The diffusion behavior of solute atoms is calculated based on transition state theory, and the concentration distribution of solute atoms around dislocations is predicted based on the Fermi-Dirac statistical law.  The results show that, in the dislocation elastic region of α-Fe, helium solute atoms will not undergo dissolution position transfer, while hydrogen will undergo dissolution position transfer in a specific region.  When hydrogen diffuses from the tetrahedral site and through the octahedral site, it is abnormally trapped in the octahedral site.  The abnormal trapping of hydrogen solute atoms increases its diffusion rate and enhances the aggregation effect around dislocations.  The computational method used in this thesis can be extended to other solutes to analyze the interaction of dislocations with solute atoms, predict the dissolution state, diffusion behavior and concentration distribution of solute atoms.  The discovered abnormal dissolution of hydrogen around dislocations has certain guiding significance for understanding the mechanism of hydrogen embrittlement, improving the service reliability of steel, reducing maintenance costs, and realizing the green transformation of the energy structure.

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