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Modeling materials under coupled extremes: Enabling better predictions of performance

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Abstract

Materials for the next generation of electric power infrastructure will be subject to harsh service environments featuring extreme levels of stress, temperature, irradiation, and corrosive attack, often simultaneously. In this article, we review the overarching technical issues involved in designing/certifying materials that can withstand these conditions, with specific examples given for fusion plasma containment, molten salt reactors, and thermoelectric devices. Then, we examine the new advances and broad persistent needs for modeling tools capable of both accelerating the discovery of improved materials for such applications, and predicting how materials will evolve, degrade, and eventually fail. Particular emphasis is given to the need for advancing materials informatics and machine learning capabilities in concert with ever more comprehensive multiphysics simulations at intermediate time and length scales to understand how coupled extremes affect properties and performance differently than single extremes in isolation.

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Acknowledgments

A.A.K. and L.C. acknowledge support as part of FUTURE (Fundamental Understanding of Transport Under Reactor Extremes), an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) (molten salt reactor) and from the Extreme Environment Materials (XMAT) program funded by DOE, Office of Fossil Energy and Carbon Management. B.D.W. acknowledges financial support from the US Department of Energy, Office of Fusion Energy Sciences under Grant No. DOE-DE-SC0006661 and the US Department of Energy, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions. P.V.B. acknowledges support from the Defense Advanced Research Projects Agency (DARPA) and the Army Research Office under Grant No. W911NF-20-1-0289. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of DARPA, the Army Research Office, or the US Government. The US Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein.

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On behalf of all authors, the corresponding author states that there is no conflict of interest.

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Authors and Affiliations

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

    A. A. Kohnert & L. Capolungo

  2. Department of Nuclear Engineering, The University of Tennessee, Knoxville, USA

    B. D. Wirth

  3. Fusion and Fission Energy and Science Directorate, Oak Ridge National Laboratory, Oak Ridge, USA

    B. D. Wirth

  4. Department of Materials Science and Engineering, Northwestern University, Evanston, USA

    C. Wolverton

  5. Department of Materials Science and Engineering, University of Virginia, Charlottesville, USA

    P. V. Balachandran

  6. Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, USA

    P. V. Balachandran

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  1. A. A. Kohnert
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Kohnert, A.A., Wirth, B.D., Wolverton, C. et al. Modeling materials under coupled extremes: Enabling better predictions of performance. MRS Bulletin 47, 1120–1127 (2022). https://doi.org/10.1557/s43577-022-00455-7

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