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Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models

  • Exploring the Relationships Between Plastic Deformation and Heat
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Abstract

We revisit models to describe phonon–dislocation interactions and resulting dislocation-limited thermal conductivity (k), particularly as applied to describe the temperature-dependent k behavior of LiF with significant dislocation densities. Coupling semiempirical models of phonon scattering from dislocation strain fields provided by Klemens and Carruthers with density functional theory description of the phonons and input parameters, we find that both models significantly overpredict the measured k of LiF, as found previously. However, more direct application of the quantum perturbation theory description, from which the models were derived, gives significantly stronger phonon–dislocation scattering and strongly underpredicts the measured k data. We revisit the derivation of phonon–dislocation–strain field scattering and provide numerical details regarding its implementation. This work demonstrates that quantum perturbative calculations, now accessible to modern computational architectures, may provide a reasonable description of dislocation-limited k in materials as governed by phonon–strain field interactions provided that questions regarding the relevant strain field range can be resolved.

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Acknowledgements

Calculations and manuscript development were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Material Sciences and Engineering Division. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.

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  1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

    L. Lindsay & C. A. Polanco

  2. Department of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, 30318, USA

    R. Hanus

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Lindsay, L., Hanus, R. & Polanco, C.A. Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models. JOM 74, 547–555 (2022). https://doi.org/10.1007/s11837-021-05061-7

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  • DOI: https://doi.org/10.1007/s11837-021-05061-7

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