A comparison of molecular dynamics and Boltzmann transport equation approaches for lattice thermal conductivity

ORAL

Abstract

The predictive modeling of lattice thermal conductivity κL is of importance for both fundamental understanding and materials design. Molecular dynamics (MD) and Boltzmann Transport Equation (BTE) are the two most common approaches used to predict κL. In this work, we perform a comprehensive comparison between MD and BTE approaches, on two model systems (MgO and PbTe), using interatomic potentials. Comparisons between MD and lifetimes from three- and four-phonon scattering, and between different treatment of statistics, are made. The sources of agreement and differences between MD and BTE are discussed.

*This work was supported by the Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division (5J-30161-0010A).

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Presenters

  • Marcello Puligheddu

    • University of Chicago

Authors

  • Marcello Puligheddu

    • University of Chicago

  • Yi Xia

    • Materials Science & Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Argonne National Lab, Northwestern University

  • Maria Chan

    • Argonne National Lab
    • Argonne National Laboratory
    • Center for Nanoscale Materials, Argonne National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
    • University of Chicago, Argonne National Lab
    • Institute for Molecular Engineering and Department of Chemistry, University of Chicago
    • University of Chicago and Argonne National Laboratory
    • The Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory