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

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.
Authors:
 [1] ;  [2] ;  [2] ;  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Los Angeles, CA (United States)
Publication Date:
OSTI Identifier:
1165812
DOE Contract Number:
DMR-1106024; SC0001054; AC52-07NA27344; AC02-05CH11231.
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 113; Journal Issue: 18
Publisher:
American Physical Society (APS)
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY