Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe3C cementite compound.

中文翻译：

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Fe─C基钢氢脆分子动力学研究中原子间势的回顾与构建

减少低成本 Fe-C 基钢中的氢脆有可能显着影响氢能技术的发展。氢与 Fe─C 钢相互作用的分子动力学研究提供了有关氢在微观结构长度尺度上的行为的基本信息，尽管由于缺乏 Fe─C─H 三元原子间势而尚未进行此类研究。在这项工作中，回顾了与 Fe─C─H 系统相关的原子间势的文献，目的是从已发表的二元势中构建 Fe─C─H 势。我们发现 Fe─C、Fe─H 和 C─H 键序势是存在的，可以结合起来构建 Fe─C─H 三元势。所以，