Heat transport in ordered and disordered solids within Wigner’s phase-space formulation

ORAL

Abstract

We explore the atomistic mechanisms of thermal transport in solids using Wigner’s [Phys. Rev. 40 (1932)] phase-space formulation of quantum mechanics, showing how this formalism allows to derive a heat-transport equation that describes on an equal footing heat conduction in crystals, glasses, and anything in between [Simoncelli, Marzari, and Mauri, Nat. Phys., 15 (2019)]. We use this framework to shed light on formal aspects of the theory of thermal transport in solids, including the description of local equilibrium (i.e., the state associated to a space-dependent temperature) and the differences between Wigner’s [Nat. Phys., 15 (2019)] and Hardy’s [Phys. Rev. 132 (1963)] expressions for the heat flux.
Finally, we use first-principles calculations to show the capability of Wigner’s formulation to predict correctly and in agreement with experiments the opposite trends of thermal conductivity in ordered and disordered solids.

*Research supported by the NCCR MARVEL, funded by the Swiss National Science Foundation.

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Presenters

  • Michele Simoncelli

    • Ecole Polytechnique Federale de Lausanne
    • Materials Engineering, EPFL

Authors

  • Michele Simoncelli

    • Ecole Polytechnique Federale de Lausanne
    • Materials Engineering, EPFL

  • Francesco Mauri

    • Dipartimento di Fisica, Università di Roma Sapienza, Rome, Italy
    • Graphene Laboratories, Fondazione Istituto Italiano di Tecnologia, 1-16163 Genova, Italy; Dipartimento di Fiscia Universita di Roma La Sapienza, I-00185 Roma, Italy
    • Graphene Laboratories, Fondazione Istituto Italiano di Tecnologia, I-16163 Genova, Italy; Dipartimento di Fisica, Università di Roma La Sapienza, I-00185 Roma, Italy
    • Università di Roma "La Sapienza"

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne