The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional theory calculations, an interatomic Fe-H potential in the Tersoff-Brenner formalism. The obtained analytical potential is suitable for simulations of H in bulk Fe as well as for modeling small FeH molecules, and it can be directly combined with our previously constructed potential for the stainless steel Fe-Cr-C system. This will allow simulations of, e.g., hydrocarbon molecule chemistry on steel surfaces. In the current work, we apply the potential to simulating hydrogen-induced embrittlement in monocrystalline bulk Fe and in an Fe bicrystal with a grain boundary. In both cases, hydrogen is found to soften the material.
@article{arxiv.1604.02829,
title = {Interatomic Fe-H potential for irradiation and embrittlement simulations},
author = {Pekko Kuopanportti and Erin Hayward and Chu-Chun Fu and Antti Kuronen and Kai Nordlund},
journal= {arXiv preprint arXiv:1604.02829},
year = {2016}
}
Comments
23 pages, 4 color figures; identical in content to the published article