Journal
SCRIPTA MATERIALIA
Volume 129, Issue -, Pages 88-93Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2016.09.034
Keywords
High-throughput; Accelerated materials development; Quasi-harmonic approximation; Lattice thermal conductivity
Categories
Funding
- DOD-ONR [N00014-13-1-0635, N00014-11-1-0136, N00014-09-1-0921]
- DOE [DE-AC02- 05CH11231]
- BES [EDCBEE]
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The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, theta(a), and the Grfineisen parameter, gamma. Furthermore, different definitions can be used for these two quantities depending on the model or approximation. In this article, we present a combinatorial approach to elucidate which definitions of both variables produce the best predictions of the lattice thermal conductivity, kappa(l). A set of 42 compounds was used to test the accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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