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Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

preprint
submitted on 07.12.2018, 23:49 and posted on 10.12.2018, 20:02 by Robert McKinney, Prashun Gorai, Eric S. Toberer, Vladan Stevanovic

Thermal conductivity plays a crucial role in many applications; use of single-crystal and textured polycrystalline materials in such applications necessitate understanding the anisotropy in thermal transport. Measurement of anisotropic lattice thermal conductivity is quite challenging. To address this need through computations, we build upon our previously developed isotropic model for kL and incorporate the directional (angular) dependence by using the elastic tensor obtained from ab initio calculations and the Christoffel equations for speed of sound. With the anisotropic speed of sound and intrinsic material properties as input parameters, we can predict the direction-dependent kL. We validate this new model by comparing with experimental data from the literature – predicted kL is within an average factor difference of 1.8 of experimental measurements, spanning 5 orders of magnitude in kL. To demonstrate the utility and computational-tractability of this model, we calculate kL of ~2200 layered materials that are expected to exhibit anisotropic thermal transport. We consider both van der Waals and ionic layered structures with binary and ternary chemistries and analyze the anisotropy in their kL. The large-scale study has revealed many layered structures with interesting anisotropy in kL.

Funding

DMREF: Collaborative Research: Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Directorate for Mathematical & Physical Sciences

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History

Email Address of Submitting Author

prashun.iitm4@gmail.com

Institution

Colorado School of Mines

Country

United States of America

ORCID For Submitting Author

orcid.org/0000-0001-7866-0672

Declaration of Conflict of Interest

The authors declare no competing interests

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