Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

Md Abdullah Al Hasan; Jiaqi Wang; Yong Chae Lim; Anming Hu; Seungha Shin

doi:10.1016/j.ijhydene.2019.09.007

Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

Md Abdullah Al Hasan, Jiaqi Wang, Yong Chae Lim, Anming Hu, Seungha Shin

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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.

Original language	English
Pages (from-to)	27876-27884
Number of pages	9
Journal	International Journal of Hydrogen Energy
Volume	44
Issue number	51
DOIs	https://doi.org/10.1016/j.ijhydene.2019.09.007
State	Published - Oct 22 2019

Funding

The authors gratefully acknowledge the financial support by Mission Agency Research Seed Program of Office of Research and Engagement at the University of Tennessee Knoxville. This work utilized the resources of Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant number ACI-1053575. The authors appreciate fruitful discussion with Justin Garner and Cameron Wagner. The authors gratefully acknowledge the financial support by Mission Agency Research Seed Program of Office of Research and Engagement at the University of Tennessee Knoxville. This work utilized the resources of Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant number ACI-1053575 . The authors appreciate fruitful discussion with Justin Garner and Cameron Wagner.

Keywords

Concentration
Hydrogen clustering
Hydrogen diffusion
Molecular dynamics simulation
Temperature
α-iron

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2019.09.007

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title = "Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives",

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.",

keywords = "Concentration, Hydrogen clustering, Hydrogen diffusion, Molecular dynamics simulation, Temperature, α-iron",

author = "Hasan, {Md Abdullah Al} and Jiaqi Wang and Lim, {Yong Chae} and Anming Hu and Seungha Shin",

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T1 - Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

AU - Hasan, Md Abdullah Al

AU - Wang, Jiaqi

AU - Lim, Yong Chae

AU - Hu, Anming

AU - Shin, Seungha

PY - 2019/10/22

Y1 - 2019/10/22

N2 - 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.

AB - 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.

KW - Concentration

KW - Hydrogen clustering

KW - Hydrogen diffusion

KW - Molecular dynamics simulation

KW - Temperature

KW - α-iron

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U2 - 10.1016/j.ijhydene.2019.09.007

DO - 10.1016/j.ijhydene.2019.09.007

M3 - Article

AN - SCOPUS:85072573685

SN - 0360-3199

VL - 44

SP - 27876

EP - 27884

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 51

ER -

Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

Abstract

Funding

Keywords

UN SDGs

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