Anisotropic hydrogen diffusion in αZr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations
Abstract
Here, this report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in αZr and Zircaloy, without altering the kinetics of longrange diffusion. Above room temperature, hydrogen diffusion in αZr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along < c > is found to be slightly higher than that along < a >, with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in αZr, the same method can be extended for onlattice diffusion in hcp metals, or systems with similar trapping basins.
 Authors:

 Idaho National Lab. (INL), Idaho Falls, ID (United States)
 Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
 Publication Date:
 Research Org.:
 Idaho National Lab. (INL), Idaho Falls, ID (United States)
 Sponsoring Org.:
 USDOE Office of Nuclear Energy (NE)
 OSTI Identifier:
 1357778
 Report Number(s):
 INL/JOU1640134
Journal ID: ISSN 20452322; srep41033
 Grant/Contract Number:
 AC0705ID14517
 Resource Type:
 Journal Article: Accepted Manuscript
 Journal Name:
 Scientific Reports
 Additional Journal Information:
 Journal Volume: 7; Journal ID: ISSN 20452322
 Publisher:
 Nature Publishing Group
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; accelerated kinetic Monte Carlo; hydrogen diffusion; atomistic models; condensedmatter physics; metals and alloys
Citation Formats
Zhang, Yongfeng, Jiang, Chao, and Bai, Xianming. Anisotropic hydrogen diffusion in αZr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations. United States: N. p., 2017.
Web. doi:10.1038/srep41033.
Zhang, Yongfeng, Jiang, Chao, & Bai, Xianming. Anisotropic hydrogen diffusion in αZr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations. United States. doi:10.1038/srep41033.
Zhang, Yongfeng, Jiang, Chao, and Bai, Xianming. Fri .
"Anisotropic hydrogen diffusion in αZr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations". United States. doi:10.1038/srep41033. https://www.osti.gov/servlets/purl/1357778.
@article{osti_1357778,
title = {Anisotropic hydrogen diffusion in αZr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations},
author = {Zhang, Yongfeng and Jiang, Chao and Bai, Xianming},
abstractNote = {Here, this report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in αZr and Zircaloy, without altering the kinetics of longrange diffusion. Above room temperature, hydrogen diffusion in αZr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along < c > is found to be slightly higher than that along < a >, with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in αZr, the same method can be extended for onlattice diffusion in hcp metals, or systems with similar trapping basins.},
doi = {10.1038/srep41033},
journal = {Scientific Reports},
issn = {20452322},
number = ,
volume = 7,
place = {United States},
year = {2017},
month = {1}
}
Web of Science
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