Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten
Abstract
Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.
- Authors:
-
[1];
[1];
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Michigan, Ann Arbor, MI (United States)
- Clemson Univ., SC (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); National Science Foundation (NSF)
- OSTI Identifier:
- 1880506
- Report Number(s):
- LA-UR-22-21295
Journal ID: ISSN 0029-5515
- Grant/Contract Number:
- 89233218CNA000001; SC0008875; OIA-1655740; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nuclear Fusion
- Additional Journal Information:
- Journal Volume: 62; Journal Issue: 8; Journal ID: ISSN 0029-5515
- Publisher:
- IOP Science
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; material science; tungsten; plasma facing materials; interstitials; grain boundary; molecular dynamics; recrystallization
Citation Formats
Mathew, Nithin, Perez, Danny, Suk, Wonjoon, Uberuaga, Blas P., and Martinez, Enrique. Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten. United States: N. p., 2022.
Web. doi:10.1088/1741-4326/ac70e9.
Mathew, Nithin, Perez, Danny, Suk, Wonjoon, Uberuaga, Blas P., & Martinez, Enrique. Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten. United States. https://doi.org/10.1088/1741-4326/ac70e9
Mathew, Nithin, Perez, Danny, Suk, Wonjoon, Uberuaga, Blas P., and Martinez, Enrique. Mon .
"Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten". United States. https://doi.org/10.1088/1741-4326/ac70e9. https://www.osti.gov/servlets/purl/1880506.
@article{osti_1880506,
title = {Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten},
author = {Mathew, Nithin and Perez, Danny and Suk, Wonjoon and Uberuaga, Blas P. and Martinez, Enrique},
abstractNote = {Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.},
doi = {10.1088/1741-4326/ac70e9},
journal = {Nuclear Fusion},
number = 8,
volume = 62,
place = {United States},
year = {Mon Jun 13 00:00:00 EDT 2022},
month = {Mon Jun 13 00:00:00 EDT 2022}
}
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