Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals

Hammond, Karl D.; Blondel, Sophie; Hu, Lin; Maroudas, Dimitrios; Wirth, Brian D.

doi:10.1016/j.actamat.2017.09.061

Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals

Journal Article · Thu Oct 12 00:00:00 EDT 2017 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2017.09.061· OSTI ID:1462025

^[1]; Blondel, Sophie ^[2]; Hu, Lin ^[3]; Maroudas, Dimitrios ^[3]; Wirth, Brian D. ^[4]

Univ. of Missouri, Columbia, MO (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Massachusetts, Amherst, MA (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Large-scale molecular dynamics simulations of post-implantation helium behavior in plasma-facing tungsten single crystals reveal orientation-dependent depth profiles, surface evolution patterns, and other crystallographic and diffusion-related characteristics of helium behavior in tungsten during the first microsecond. Here, the flux of implanted helium atoms studied, Γ ≈ 4 × 10²⁵ m^-2 s^-1, is about one order of magnitude larger than that expected in ITER, the experimental fusion reactor currently being constructed in France. With simulation times on the order of 1 μs, these results serve to discover the mechanisms involved in surface evolution as well as to serve as benchmarks for coarse-grained simulations such as kinetic Monte Carlo and continuum-scale drift–reaction–diffusion cluster dynamics simulations. The findings of our large-scale simulations are significant due to diminished finite-size effects and the longer times reached (corresponding to higher fluences). Specifically, our findings are drastically different from findings published previously in the literature for (001) surfaces under a helium flux of Γ ~ 10²⁸ m^-2 s^-1, which is typical of smaller size and shorter time atomistic simulations. In particular, this study highlights the atomic-scale materials processes relevant to helium entrapment and transport in metals, which have implications not only for nuclear fusion–relevant processes, but also helium-induced embrittlement in irradiated materials such as hospital equipment and fission reactor materials.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); 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)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725; SC0008875

OSTI ID:: 1462025

Alternate ID(s):: OSTI ID: 22740509
OSTI ID: 1496511

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 144; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
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