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

S. E. Restrepo, D. Di Stefano, M. Mrovec, A. T. Paxton

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

DOI: 10.1016/j.ijhydene.2019.11.102

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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.

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{"type":"article", "name":"s.e.restrepo20201", "author":"S. E. Restrepo and D. Di Stefano and M. Mrovec and A. T. Paxton", "title":"Density functional theory calculations of iron vanadium carbide interfaces and the effect of hydrogen", "journal":"International Journal of Hydrogen Energy", "volume":"45", "OPTnumber":"3", "OPTmonth":"1", "year":"2020", "OPTpages":"2382-2389", "OPTnote":"", "OPTkey":"Hydrogen embrittlement; interfaces; vanadium carbide; DFT", "DOI":"10.1016/j.ijhydene.2019.11.102"}
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