Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium

Foster, Michael E.; Zhou, Xiao Wang

doi:10.1016/j.jnucmat.2023.154376

Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium

Journal Article · Wed Mar 08 23:00:00 EST 2023 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2023.154376· OSTI ID:2311410

Foster, Michael E. ^[1]; ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Tritium population thermodynamics and transport kinetics critically define the tritium storage performance of zirconium tritides that can be used for a variety of nuclear applications including tritium-producing burnable absorber rods. Both thermodynamic and kinetic properties can be sensitive to grain sizes of materials and can be significantly altered by irradiated defects during operation under the reactor environments. A thorough experimental characterization of how these properties evolve under different reactor conditions and different initial grain structures is extremely challenging. Here molecular dynamics simulations are used to investigate tritium population and diffusion in zirconium with and without different planar symmetric and asymmetric tilt grain boundaries and irradiated defects. Here, we found that in addition to trapping tritium, the most significant effect of planar grain boundaries is to increase tritium diffusivity on the boundary plane. Furthermore, fine grain structures are found to mitigate the change of tritium diffusivity due to irradiated point defects as these point defects are likely to migrate to and sink at grain boundaries.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2311410

Alternate ID(s):: OSTI ID: 2000226

Report Number(s):: SAND--2023-04888J

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 578; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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