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arXiv · 1604.02829

Interatomic Fe-H potential for irradiation and embrittlement simulations

Pekko Kuopanportti·Erin Hayward·Chu-Chun Fu·Antti Kuronen·Kai Nordlund
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Abstract

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.

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Pekko Kuopanportti, Erin Hayward, Chu-Chun Fu, Antti Kuronen, Kai Nordlund. 2016-04-11. Interatomic Fe-H potential for irradiation and embrittlement simulations. https://doi.org/10.1016/j.commatsci.2015.09.021

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