Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions

Prashun Gorai, Anuj Goyal, Vladan Stevanovic, Eric Toberer, Samuel Miller, Brenden Ortiz, Duanfeng Gao, Scott Barnett, Thomas Mason, G. Snyder, Qin Lv

Research output: Contribution to journalArticlepeer-review

86 Scopus Citations


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 (kL) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for kL by fitting density functional theory calculations to experimental data. Experimental values for kL come from new measurements on SrIn2O4, Ba2SnO4, Cu2ZnSiTe4, MoTe2, Ba3In2O6, Cu3TaTe4, SnO, and InI as well as 55 compounds from across the published literature. To capture the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict kL within a factor of 1.5 of the experimental value across 4 orders of magnitude in kL values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.
Original languageAmerican English
Pages (from-to)2494-2501
Number of pages8
JournalChemistry of Materials
Issue number6
StatePublished - 2017

NREL Publication Number

  • NREL/JA-5K00-68399


  • lattice thermal conductivity
  • thermal properties


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