Atomistic simulations of He bubbles in Beryllium

Xi, Jianqi; Shi, Yeqi; Pronskikh, Vitaly; Pellemoine, Frederique; Morgan, Dane; Szlufarska, Izabela

doi:10.1016/j.jnucmat.2023.154249

Title: Atomistic simulations of He bubbles in Beryllium

Journal Article · Sat Jan 07 00:00:00 EST 2023 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2023.154249· OSTI ID:1958482

Xi, Jianqi ^[1]; Shi, Yeqi ^[1];

^[2]; Pellemoine, Frederique ^[2]; Morgan, Dane ^[1]; Szlufarska, Izabela ^[1]

University of Wisconsin, Madison, WI (United States)
Fermi National Accelerator Laboratory (FNAL), Batavia, IL (United States)

Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. In this report, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ~1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K.

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Research Organization:: Fermi National Accelerator Laboratory (FNAL), Batavia, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), High Energy Physics (HEP)

Grant/Contract Number:: AC02-07CH11359; SC0020985

OSTI ID:: 1958482

Report Number(s):: FERMILAB-PUB-23-005-AD; oai:inspirehep.net:2626009

Journal Information:: Journal of Nuclear Materials, Vol. 576; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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