The role of dopant charge state on defect chemistry and grain growth of doped UO2

Cooper, Michael William Donald; Stanek, Christopher Richard; Andersson, Anders David Ragnar

doi:10.1016/j.actamat.2018.02.020

Title: The role of dopant charge state on defect chemistry and grain growth of doped UO₂

Journal Article · 02 March 2018 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2018.02.020 · OSTI ID:1524369

Cooper, Michael William Donald ^[1]; Stanek, Christopher Richard ^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Additives are widely used to control the microstructure of materials via their effect on defect chemistry during sintering. As the primary nuclear fuel, the properties of UO₂ are crucial for safe and efficient reactor operation. UO₂ has been manipulated by fuel vendors through doping to enhance grain size to provide improved fission gas retention and plasticity. In this work the common phenomenon that governs the effect of Mg, Ti, V, Cr, Mn, and Fe doping of UO₂ for enhanced grain growth is revealed, elucidating experimental observations. A combined density functional theory and empirical potential description of defect free energy is used to calculate the doped UO₂ defect concentrations as a function of temperature. At high (sintering) temperatures all dopants studied transition to a positively charged interstitial defect. Furthermore, a number of dopants (Ti, V, Cr, and Mn) do so in sufficiently high concentrations to greatly increase the negatively charged uranium vacancy concentration. High uranium vacancy concentrations can enhance grain growth and fission gas diffusion. Mg and Fe also enhance uranium vacancy concentrations but to a lesser extent, while Al has no impact. The enhanced uranium vacancy concentrations, associated with solution of dopants interstitially, is proposed as the mechanism responsible for the enlarged grains seen experimentally in (Ti/V/Cr/Mg)-doped systems. Mn- and V-doped UO₂ have been predicted to have higher uranium vacancy concentrations than the more widely used Cr-doped UO₂, leading to higher grain growth and fission gas diffusivity.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1524369

Report Number(s):: LA-UR--17-29134

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 150; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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