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

Abstract

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.

Authors:
 [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:
Research Org.:
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 Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1253343
Alternate Identifier(s):
OSTI ID: 1181325
Grant/Contract Number:  
SC0001054; AC52-07NA27344; AC02-05CH11231; DMR-1106024; AC02-05CH11231.
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 18; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhou, Fei, Nielson, Weston, Xia, Yi, and Ozolins, Vidvuds. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations. United States: N. p., 2014. Web. doi:10.1103/PhysRevLett.113.185501.
Zhou, Fei, Nielson, Weston, Xia, Yi, & Ozolins, Vidvuds. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations. United States. https://doi.org/10.1103/PhysRevLett.113.185501
Zhou, Fei, Nielson, Weston, Xia, Yi, and Ozolins, Vidvuds. 2014. "Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations". United States. https://doi.org/10.1103/PhysRevLett.113.185501. https://www.osti.gov/servlets/purl/1253343.
@article{osti_1253343,
title = {Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations},
author = {Zhou, Fei and Nielson, Weston and Xia, Yi and Ozolins, Vidvuds},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.113.185501},
url = {https://www.osti.gov/biblio/1253343}, journal = {Physical Review Letters},
issn = {0031-9007},
number = 18,
volume = 113,
place = {United States},
year = {Mon Oct 27 00:00:00 EDT 2014},
month = {Mon Oct 27 00:00:00 EDT 2014}
}

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Cited by: 191 works
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Works referenced in this record:

Dynamical Theory of Crystal Lattices
journal, October 1955


Charge Density and Structural Properties of Covalent Semiconductors
journal, April 1978


Vibrational frequencies via total-energy calculations. Applications to transition metals
journal, February 1984


Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties
journal, February 1982


First-Principles Determination of the Soft Mode in Cubic ZrO 2
journal, May 1997


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001


On the evaluation of phonon widths and shifts
journal, January 1962


Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996


Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory
journal, August 1995


Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007


Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011


Heat transport in silicon from first-principles calculations
journal, August 2011


Lower limit to the thermal conductivity of disordered crystals
journal, September 1992


Generalized cluster description of multicomponent systems
journal, November 1984


Compressive sensing as a paradigm for building physics models
journal, January 2013


Cluster expansion made easy with Bayesian compressive sensing
journal, October 2013


Stable signal recovery from incomplete and inaccurate measurements
journal, January 2006

  • Candès, Emmanuel J.; Romberg, Justin K.; Tao, Terence
  • Communications on Pure and Applied Mathematics, Vol. 59, Issue 8, p. 1207-1223
  • https://doi.org/10.1002/cpa.20124

Robust uncertainty principles: exact signal reconstruction from highly incomplete frequency information
journal, February 2006


Uncertainty principles and ideal atomic decomposition
journal, January 2001


Generalized Gradient Approximation Made Simple
journal, October 1996


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014


A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity
journal, April 1997


Thermal conductivity and heat capacity of solid NaCl and NaI under pressure
journal, January 1986


Low Temperature System for Thermal Conductivity Measurements
journal, October 1966


Thermal Conductivity of Eight Halide Crystals in the Temperature Range 220°K to 390°K
journal, August 1960


High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites
journal, October 2012


Heat transport in silicon from first principles calculations
text, January 2011


Cluster expansion made easy with Bayesian compressive sensing
text, January 2013


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journal, March 2018


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Promising thermoelectric materials of Cu 3 VX 4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels
journal, August 2019


Ultralow Thermal Conductivity in Full Heusler Semiconductors
text, January 2016


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collection, January 2019


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text, January 2017