Skip to Main content Skip to Navigation
Journal articles

Interatomic Fe-H potential for irradiation and embrittlement simulations

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.
Complete list of metadatas

https://hal-cea.archives-ouvertes.fr/cea-02382970
Contributor : Amplexor Amplexor <>
Submitted on : Wednesday, November 27, 2019 - 2:43:25 PM
Last modification on : Thursday, June 25, 2020 - 2:54:03 PM

Links full text

Identifiers

Citation

Pekko Kuopanportti, Erin Hayward, Chu-Chun Fu, Antti Kuronen, Kai Nordlund. Interatomic Fe-H potential for irradiation and embrittlement simulations. Computational Materials Science, Elsevier, 2016, 111, pp.525-531. ⟨10.1016/j.commatsci.2015.09.021⟩. ⟨cea-02382970⟩

Share

Metrics

Record views

49