RESUMO
Reducing hydrogen embrittlement in the low-cost FeâC based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with FeâC 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 FeâCâH ternary interatomic potential. In this work, the literature on interatomic potentials related to the FeâCâH systems are reviewed with the aim of constructing an FeâCâH potential from the published binary potentials. We found that FeâC, FeâH, and CâH bond order potentials exist and can be combined to construct an FeâCâH ternary potential. Therefore, we constructed two such FeâCâH 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 FeâC steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe3 C cementite compound.