International Journal of Hydrogen Energy, Vol.45, No.3, 2382-2389, 2020
Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen
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. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.