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Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels
Author(s) -
Zhou Xiaowang,
Foster Michael E.,
Ronevich Joseph A.,
San Marchi Christopher W.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26176
Subject(s) - cementite , hydrogen embrittlement , interatomic potential , materials science , ternary operation , molecular dynamics , eutectic system , hydrogen , pearlite , embrittlement , austenite , deformation (meteorology) , metallurgy , thermodynamics , chemical physics , crystallography , microstructure , computational chemistry , chemistry , corrosion , physics , organic chemistry , computer science , composite material , programming language
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 Fe 3 C cementite compound.