TY - JOUR
T1 - Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions
AU - Gorai, Prashun
AU - Goyal, Anuj
AU - Stevanovic, Vladan
AU - Toberer, Eric
AU - Miller, Samuel
AU - Ortiz, Brenden
AU - Gao, Duanfeng
AU - Barnett, Scott
AU - Mason, Thomas
AU - Snyder, G.
AU - Lv, Qin
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - lattice thermal conductivity
KW - thermal properties
U2 - 10.1021/acs.chemmater.6b04179
DO - 10.1021/acs.chemmater.6b04179
M3 - Article
SN - 0897-4756
VL - 29
SP - 2494
EP - 2501
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 6
ER -