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

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.

doi:10.1021/acs.chemmater.6b04179

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

Journal Article · Fri Jan 06 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b04179· OSTI ID:1352998

^[1]; ^[2]; ^[3]; Goyal, Anuj ^[2]; Gao, Duanfeng ^[4]; Barnett, Scott A. ^[1]; Mason, Thomas O. ^[1]; Snyder, G. Jeffrey ^[1]; Lv, Qin ^[4]; Stevanović, Vladan ^[2]; Toberer, Eric S. ^[2]

Northwestern Univ., Evanston, IL (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)
Univ. of Colorado, Boulder, CO (United States)

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 (κ_L) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κ_L by fitting density functional theory calculations to experimental data. Experimental values for κ_L 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 κ_L within a factor of 1.5 of the experimental value across 4 orders of magnitude in κ_L values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: NREL Laboratory Directed Research and Development (LDRD); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1352998

Report Number(s):: NREL/JA--5K00-68399

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 6 Vol. 29; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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