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He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics
Abstract
The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. Here, we find that the resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.
- Authors:
-
[1];
[1];
[1]
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 2324920
- Report Number(s):
- LA-UR-23-32358
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- 89233218CNA000001; AC05-00OR22725; AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 269; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Material science; Grain boundary; Long Timescale Molecular Dynamics; Phase transitions; Structure prediction; Tungsten; He Bubbles
Citation Formats
Hatton, Peter John, Perez, Danny, Frolov, Timofey, and Uberuaga, Blas Pedro. He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics. United States: N. p., 2024.
Web. doi:10.1016/j.actamat.2024.119821.
Hatton, Peter John, Perez, Danny, Frolov, Timofey, & Uberuaga, Blas Pedro. He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics. United States. https://doi.org/10.1016/j.actamat.2024.119821
Hatton, Peter John, Perez, Danny, Frolov, Timofey, and Uberuaga, Blas Pedro. Sat .
"He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics". United States. https://doi.org/10.1016/j.actamat.2024.119821.
@article{osti_2324920,
title = {He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics},
author = {Hatton, Peter John and Perez, Danny and Frolov, Timofey and Uberuaga, Blas Pedro},
abstractNote = {The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. Here, we find that the resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.},
doi = {10.1016/j.actamat.2024.119821},
journal = {Acta Materialia},
number = ,
volume = 269,
place = {United States},
year = {Sat Mar 09 00:00:00 EST 2024},
month = {Sat Mar 09 00:00:00 EST 2024}
}
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