An ab initio method for the prediction of the lattice thermal transport properties of oxide systems: Case study of Li2O and K2O

作者：Gheribi Aimen E^*; Seifitokaldani Ali; Wu Pearson; Chartrand Patrice

来源：Journal of Applied Physics, 2015, 118(14): 145101.

DOI：10.1063/1.4932643

A method for the prediction of the thermal transport properties of macroscopic and isotropic oxides systems, above the standard temperature of T = 298: 15 K, is presented. This method combines: (i) the kinetic theory, (ii) a thermodynamically self consistent method for the density of the lattice vibration energy, and (iii) the three-phonon umklapp processes for the description of the phonon-phonon scattering. The proposed approach is purely predictive, as no experimental data are required for the model parameterization; they are derived from ground sate electronic structure calculations. Case studies on Li2O and K2O are presented and discussed. The predicted thermal transport properties are found to be in excellent agreement with available experimental data. The thermal conductivity of K2O is found to differ from the thermal conductivity of Li2O by an order of magnitude. This difference is explained in terms of electron localization within the crystal.

• 出版日期2015-10-14