He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

Hatton, Peter John; Perez, Danny; Frolov, Timofey; Uberuaga, Blas Pedro

doi:10.1016/j.actamat.2024.119821

Title: He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

Journal Article · Sat Mar 09 00:00:00 EST 2024 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2024.119821· OSTI ID:2324920

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^[1]; Frolov, Timofey ^[2];

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

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.

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Research Organization:: 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 Organization:: 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)

Grant/Contract Number:: 89233218CNA000001; AC05-00OR22725; AC52-07NA27344

OSTI ID:: 2324920

Report Number(s):: LA-UR-23-32358

Journal Information:: Acta Materialia, Vol. 269; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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