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Density Functional Theory Calculations Applied to Nuclear Fuels

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Handbook of Materials Modeling

Abstract

The goal of nuclear fuel performance modeling is to assess the margin to failure, and it is used by researchers, industry, and regulators to develop fuel designs, optimize reactor operation, and evaluate accident scenarios. Accurate models of material properties and the evolution of material properties as a function time in the reactor (burnup) are critical for accomplishing predictive fuel performance simulations. Historically, these models were fitted to reactor test data and they were empirical in nature, which limited their application to the range of conditions covered by the available test data. By developing mechanistic models that resolve the microstructure, its evolution, and impact on properties, predictive simulations can be achieved. This requires a multi-scale modeling framework that at the atomistic scale uses density functional theory (DFT) calculations to determine model parameters governing, for example, point defect and fission gas thermodynamics and kinetics as well as thermal conductivity. This chapter reviews DFT methods applicable to these problems and exemplifies results for primarily UO2, which is the most common fuel in light water reactors. Additionally, advanced fuels such as U3Si2, metallic uranium, and UN are briefly discussed. Challenges, opportunities, and limitations as well as the role of DFT calculations in the multi-scale modeling framework are also covered.

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Acknowledgments

This work was supported in part by the US Department of Energy, Office of Nuclear Energy, and Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. Los Alamos National Laboratory, an affirmative action/equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US Department of Energy under Contract No. DE-AC52-06NA25396.

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  1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, USA

    David Andersson

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  1. David Andersson
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Correspondence to David Andersson .

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Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Reactor Materials and Mechanical Design, Pacific Northwest National Laboratory, Richland, WA, USA

    Ram Devanathan

  2. Materials Science and Engineering, University of California Los Angeles, Los Angeles, California, USA

    Jaime Marian

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Andersson, D. (2018). Density Functional Theory Calculations Applied to Nuclear Fuels. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_117-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_117-1

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