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Title: First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys

Abstract

The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.

Authors:
 [1]
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  1. National Energy Technology Lab. (NETL), Albany, OR (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Albany, OR (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1225775
Report Number(s):
CONTR-PUB-133
Journal ID: ISSN 0022-2461; PII: 8885
Grant/Contract Number:  
FE0004000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science
Additional Journal Information:
Journal Volume: 50; Journal Issue: 9; Journal ID: ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Tafen, De Nyago. First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys. United States: N. p., 2015. Web. doi:10.1007/s10853-015-8885-4.
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Tafen, De Nyago. First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys. United States. https://doi.org/10.1007/s10853-015-8885-4
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Tafen, De Nyago. Sat . "First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys". United States. https://doi.org/10.1007/s10853-015-8885-4. https://www.osti.gov/servlets/purl/1225775.
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@article{osti_1225775,
title = {First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys},
author = {Tafen, De Nyago},
abstractNote = {The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.},
doi = {10.1007/s10853-015-8885-4},
journal = {Journal of Materials Science},
number = 9,
volume = 50,
place = {United States},
year = {Sat Feb 14 00:00:00 EST 2015},
month = {Sat Feb 14 00:00:00 EST 2015}
}
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Publisher's Version of Record
https://doi.org/10.1007/s10853-015-8885-4
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