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This content will become publicly available on October 27, 2015

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

First-principles prediction of lattice thermal conductivity KL of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phononphonon interactions that limit the room-temperature KL to values near the amorphous limit.
 [1] ;  [2] ;  [2] ;  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Engineering
Publication Date:
OSTI Identifier:
Grant/Contract Number:
SC0001054; AC52-07NA27344; AC02-05CH11231; DMR-1106024; AC02-05CH11231.
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 18; Journal ID: ISSN 0031-9007
American Physical Society (APS)
Research Org:
Univ. of California, Los Angeles, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States