First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport

Shousha, Shehab; Beeler, Benjamin; Aagesen, Larry Kenneth; Beausoleil, Geoffrey L.; Okuniewski, Maria A.

doi:10.1016/j.jnucmat.2024.155310

First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport

Journal Article · Fri Aug 02 00:00:00 EDT 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.155310· OSTI ID:2499802

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North Carolina State University, Raleigh, NC (United States)
North Carolina State University, Raleigh, NC (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States); Univ. of Michigan, Ann Arbor, MI (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Purdue Univ., West Lafayette, IN (United States)

The diffusion of lanthanide fission products plays an important role in the growth of the fuel-cladding chemical interaction (FCCI) region in metallic fuels. The use of a Zr interdiffusion barrier may mitigate the transport of lanthanides from the fuel to the cladding, but the efficacy of such a liner is not yet known. In this paper, the stability and vacancy-mediated diffusion of La, Ce, Pr, and Nd in hexagonal close-packed (HCP) Zr is investigated via density functional theory (DFT) calculations and self-consistent mean field (SCMF) analysis. DFT is used to calculate the formation, binding, and migration energies of vacancies and vacancy-solute pairs. The DFT energetics are used in the KineCluE code to calculate the Onsager transport coefficients. La is found to be the fastest diffusing species in HCP Zr and experiences an almost isotropic diffusion behavior. The other three species (Ce, Pr, and Nd) demonstrate anisotropic diffusion where the diffusion in the basal planes is significantly faster than that along the c-axis. Further, the calculated lanthanide diffusivities in HCP Zr are fitted to an Arrhenius relation and the activation energies and prefactors are reported for the first time. Furthermore, the vacancy drag and the segregation tendencies were analyzed using the calculated off-diagonal transport coefficients. According to our vacancy-mediated diffusion model, lanthanides are expected to be enriched at vacancy sinks at low temperatures, while at high temperatures, lanthanides are depleted at sinks and will preferably diffuse into the bulk. The enrichment/depletion transition temperature depends on the diffusion direction (basal or axial) and hence will be controlled by the grain texture and orientation.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517; NE0009271

OSTI ID:: 2499802

Alternate ID(s):: OSTI ID: 2427448

Report Number(s):: INL/JOU--24-77425-Rev000

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 601; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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