Hydrogen embrittlement of steels is directly linked to hydrogen diffusion and trapping in the microstructure, which can hardly be precisely measured by modern experimental techniques. A phase-field model, in which a chemical potential well of hydrogen in the grain boundaries is introduced, is proposed to simulate hydrogen diffusion and trapping in the polycrystalline iron. It was interestingly found that grain boundaries, as connected trap sites, have a complex influence on the effective diffusivity of hydrogen, which are strongly linked to grain boundary diffusivity and binding energy.

中文翻译：

---

钢中氢扩散和捕集的相场模拟

钢的氢脆与氢在微观结构中的扩散和捕集直接相关，而现代实验技术很难精确测量氢的脆化。提出了一种相场模型，其中引入了晶界中氢的化学势阱，以模拟氢在多晶铁中的扩散和俘获。有趣地发现，作为连接的陷阱位点的晶界对氢的有效扩散率具有复杂的影响，而氢的有效扩散率与晶界扩散率和结合能密切相关。