Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity

H Xie and XK Gu and H Bao, COMPUTATIONAL MATERIALS SCIENCE, 138, 368-376 (2017).

DOI: 10.1016/j.commatsci.2017.06.047

Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from firstprinciples calculations has been a widely used method for predicting lattice thermal conductivity of three- dimensional materials. With the increasing research interests in two- dimensional materials, this method is directly applied to them but different works show quite different results. In this work, classical potential was used to investigate the effect of the accuracy of IFCs on the predicted thermal conductivity. Inaccuracies were introduced to the third-order IFCs by generating errors in the input forces. When the force error lies in the typical value of first-principles calculations, the calculated thermal conductivity would be quite different from the benchmark result. It is found that imposing translational invariance conditions cannot always guarantee a better thermal conductivity result. It is also shown that Gruneisen parameters cannot be used as a necessary and sufficient criterion for the accuracy of third-order IFCs in the aspect of predicting thermal conductivity. (C) 2017 Elsevier B.V. All rights reserved.

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