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

Zhou, Fei; Nielson, Weston; Xia, Yi; Ozolins, Vidvuds

doi:10.1103/PhysRevLett.113.185501

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

Journal Article · Mon Oct 27 00:00:00 EDT 2014 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.113.185501· OSTI ID:1253343

Zhou, Fei ^[1]; Nielson, Weston ^[2]; Xia, Yi ^[2]; Ozolins, Vidvuds ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Engineering

First-principles prediction of lattice thermal conductivity K_L 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 K_L to values near the amorphous limit.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC); Univ. of California, Los Angeles, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001054; AC52-07NA27344; AC02-05CH11231; DMR-1106024; AC02-05CH11231.

OSTI ID:: 1253343

Alternate ID(s):: OSTI ID: 1181325

Journal Information:: Physical Review Letters, Vol. 113, Issue 18; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 191 works

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