Molecular dynamics examination of hydrogen effects on relative fracture properties of interfaces between ferrite, martensite, and cementite in Fe-C steels

C Nowak and BJ Kagay and JA Ronevich and CW San Marchi and XW Zhou, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 136, 864-870 (2025).

DOI: 10.1016/j.ijhydene.2024.03.314

Understanding susceptibility to hydrogen embrittlement is a key metric for structural materials for hydrogen applications. While various microstructures from combinations of ferrite, martensite, and cementite phases have been utilized to yield desired mechanical properties for low-cost iron carbon (Fe-C) steels, interface fracture between these phases can be exacerbated in hydrogen-containing environments. We have applied molecular dynamics simulations to study fracture properties of a wide range of possible interfaces in Fe-C steels with and without hydrogen. We also perform a detailed analysis of hydrogen segregation at these interfaces. While there are exceptions to these trends, it was found that promoting block-packet martensite-martensite or ferrite- ferrite interfaces and reducing interfaces with cementite may improve toughness of materials. In general, hydrogen was found to reduce the decohesion energies of interfaces.

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