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- W2975344392 abstract "Evaluation of hydrogen diffusion in structural materials is essential to predict the leakage and embrittlement of hydrogen storage applications. In this work, we investigate the atomic-scale diffusion of interstitial hydrogen (H) in α-iron (Fe) over a temperature range from 350 to 900 K with different H concentrations (0.01–5%), employing classical molecular dynamics (MD) simulations. The self-diffusivity of H atoms increases with increasing temperature and decreasing concentration. With low concentrations, the calculated diffusion properties agree well with prior experiments. However, with a higher concentration (≥1%), the H diffusivity at low temperatures deviates from a high-temperature Arrhenius behavior. Through the energetic and structural analysis, we suggest that this deviation is attributed to a reduced mobility due to increased energy barrier by other H interstitials. This work contributes to the effective design of H storage applications by identifying temperature and concentration effects on permeability and addressing possible microstructural transformation." @default.
- W2975344392 created "2019-10-03" @default.
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- W2975344392 date "2019-10-01" @default.
- W2975344392 modified "2023-09-29" @default.
- W2975344392 title "Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives" @default.
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- W2975344392 doi "https://doi.org/10.1016/j.ijhydene.2019.09.007" @default.
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