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First-principles DFT modeling of nuclear fuel materials

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Abstract

We review the state of first-principles density functional theory (DFT) modeling of nuclear fuel materials. DFT-based first-principles modeling has emerged as a quantitatively rigorous method that has been widely used to study these materials. The main challenge in DFT modeling of nuclear fuels lies in the f electron nature of actinide materials. DFT + U methods along with regular DFT methods including both non-spin-polarized and spin-polarized treatments are discussed. The review topics include bulk and intrinsic defects properties, stability of fission products, modeling of fission gas (xenon) transport, and non-equilibrium behavior of fission products in uranium dioxide and surrogate materials. In addition, DFT modeling activity in alternative fuel forms including uranium nitride, uranium carbide, and metal fuels is reviewed. Some of the limitations of empirical potential calculations addressed by DFT are also discussed.

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Acknowledgements

The authors thank insightful discussions with Chris Stanek, Pankaj Nerikar, Chao Jiang, Steve Valone, and Kurt Sickafus, and the contribution of Fig. 8 by Chao Jiang. The authors gratefully acknowledge the support of the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, under the Fuels Integrated Performance and Safety Code (IPSC) project with work Package No. FTLA11MS0603.

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  1. Materials Science in Radiation and Dynamic Extremes Group, Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    X.-Y. Liu, D. A. Andersson & B. P. Uberuaga

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  1. X.-Y. Liu
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Liu, XY., Andersson, D.A. & Uberuaga, B.P. First-principles DFT modeling of nuclear fuel materials. J Mater Sci 47, 7367–7384 (2012). https://doi.org/10.1007/s10853-012-6471-6

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