|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Method and Experimental Approaches for Model Development and Validation, Uncertainty Quantification, and Stochastic Predictions
||Lattice Thermal Conductivity: Uncertainty Quantification in First Principles Predictions and Experimental Validation
||Yi Xia, James Hodges, Mercouri Kanatzidis, Maria Chan
|On-Site Speaker (Planned)
Lattice thermal conductivity is an important property for thermoelectric materials, thermal barrier coatings. Boltzmann transport equation combined with phonon scattering rates computed from first principles density functional theory (DFT) are increasingly used to model lattice thermal conductivity in bulk crystals and their alloys. It is important to carefully examine the sensitivity of the predictions on approximations used in the DFT calculations, as well as to perform validation with high-quality experimental data. In this talk, we will discuss such uncertainty quantification and experimental validation on alkaline chlorides (LiCl, NaCl, KCl and RbCl) and lead chalcogenides (PbS, PbSe and PbTe). To investigate the sensitivity and uncertainty in theoretical modeling, we explore the effect of lattice parameter, exchange-correlation functionals, high-order interactions (beyond three phonon processes) and temperature effect (phonon renormalization) on theoretical predictions. Implications for materials design will also be discussed.
||Planned: Supplemental Proceedings volume