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Title: Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions

Abstract

High-throughput, low-cost, and accurate predictions of thermal properties of new materials would be beneficial in fields ranging from thermal barrier coatings and thermoelectrics to integrated circuits. To date, computational efforts for predicting lattice thermal conductivity (κL) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κL by fitting density functional theory calculations to experimental data. Experimental values for κL come from new measurements on SrIn2O4, Ba2SnO4, Cu2ZnSiTe4, MoTe2, Ba3In2O6, Cu3TaTe4, SnO, and InI as well as 55 compounds from across the published literature. Here, to capture the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict κL within a factor of 1.5 of the experimental value across 4 orders of magnitude in κL values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [2];  [4];  [1];  [1];  [1];  [4];  [2];  [2]
+ Show Author Affiliations
  1. Northwestern Univ., Evanston, IL (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
  3. Colorado School of Mines, Golden, CO (United States)
  4. Univ. of Colorado, Boulder, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); NREL Laboratory Directed Research and Development (LDRD)
OSTI Identifier:
1352998
Report Number(s):
NREL/JA-5K00-68399
Journal ID: ISSN 0897-4756
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 6; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; thermal properties; lattice thermal conductivity

Citation Formats

Miller, Samuel A., Gorai, Prashun, Ortiz, Brenden R., Goyal, Anuj, Gao, Duanfeng, Barnett, Scott A., Mason, Thomas O., Snyder, G. Jeffrey, Lv, Qin, Stevanović, Vladan, and Toberer, Eric S. Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.6b04179.
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Miller, Samuel A., Gorai, Prashun, Ortiz, Brenden R., Goyal, Anuj, Gao, Duanfeng, Barnett, Scott A., Mason, Thomas O., Snyder, G. Jeffrey, Lv, Qin, Stevanović, Vladan, & Toberer, Eric S. Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions. United States. https://doi.org/10.1021/acs.chemmater.6b04179
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Miller, Samuel A., Gorai, Prashun, Ortiz, Brenden R., Goyal, Anuj, Gao, Duanfeng, Barnett, Scott A., Mason, Thomas O., Snyder, G. Jeffrey, Lv, Qin, Stevanović, Vladan, and Toberer, Eric S. Fri . "Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions". United States. https://doi.org/10.1021/acs.chemmater.6b04179. https://www.osti.gov/servlets/purl/1352998.
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@article{osti_1352998,
title = {Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions},
author = {Miller, Samuel A. and Gorai, Prashun and Ortiz, Brenden R. and Goyal, Anuj and Gao, Duanfeng and Barnett, Scott A. and Mason, Thomas O. and Snyder, G. Jeffrey and Lv, Qin and Stevanović, Vladan and Toberer, Eric S.},
abstractNote = {High-throughput, low-cost, and accurate predictions of thermal properties of new materials would be beneficial in fields ranging from thermal barrier coatings and thermoelectrics to integrated circuits. To date, computational efforts for predicting lattice thermal conductivity (κL) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κL by fitting density functional theory calculations to experimental data. Experimental values for κL come from new measurements on SrIn2O4, Ba2SnO4, Cu2ZnSiTe4, MoTe2, Ba3In2O6, Cu3TaTe4, SnO, and InI as well as 55 compounds from across the published literature. Here, to capture the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict κL within a factor of 1.5 of the experimental value across 4 orders of magnitude in κL values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.},
doi = {10.1021/acs.chemmater.6b04179},
journal = {Chemistry of Materials},
number = 6,
volume = 29,
place = {United States},
year = {Fri Jan 06 00:00:00 EST 2017},
month = {Fri Jan 06 00:00:00 EST 2017}
}
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https://doi.org/10.1021/acs.chemmater.6b04179
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