Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Fei Zhou (周非), Weston Nielson, Yi Xia, and Vidvuds Ozoliņš
Phys. Rev. Lett. 113, 185501 – Published 27 October 2014
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Abstract

First-principles prediction of lattice thermal conductivity κL of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κL to values near the amorphous limit.

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  • Received 22 April 2014

DOI:https://doi.org/10.1103/PhysRevLett.113.185501

© 2014 American Physical Society

Authors & Affiliations

Fei Zhou (周非)

  • Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

Weston Nielson, Yi Xia, and Vidvuds Ozoliņš

  • Department of Materials Science and Engineering, University of California, Los Angeles, California 90095-1595, USA

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Vol. 113, Iss. 18 — 31 October 2014

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