ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen

S. E. Restrepo, M. Mrovec, A. T. Paxton.

International Journal of Hydrogen Energy, 45, 2382-2389, (2020)

Interface between Fe and VC with stable H positions.

According to recent experimental research, vanadium-carbide precipitates can improve hydrogen resistance and hardness in steels. In the present article, density functional theory calculations are performed to study the structure and energetics of iron-vanadium carbide interfaces and how hydrogen interacts with them. A comparison of the solubility of hydrogen in different sites shows that hydrogen will tend to segregate towards the iron-vanadium carbide interface and that carbon vacancies within a vanadium carbide precipitate behave as strong hydrogen traps. Additionally, it is shown that the presence of hydrogen at an iron-vanadium carbide interface does not cause a significant embrittlement of the material.

Keyword(s): Hydrogen embrittlement; interfaces; vanadium carbide; DFT
Cite as: https://www.sciencedirect.com/science/article/abs/pii/S0360319919343204?via%3Dihub
DOI: 10.1016/j.ijhydene.2019.11.102
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