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Prediction of lattice thermal conductivity is important to many applicationsand technologies, especially for high-throughput materials screening. However,the state-of-the-art method based on three-phonon scattering process is boundwith high computational cost while semi-empirical models such as the Slackequation are less accurate. In this work, we examined the theoreticalbackground of the commonly-used computational models for high-throughputthermal conductivity prediction and proposed an efficient and accurate methodbased on an approximation for three-phonon scattering strength. Thisquasi-harmonic approximation has comparable computational cost with manywidely-used thermal conductivity models but had the best performance in regardto quantitative accuracy. As compared to many models that can only predictlattice thermal conductivity values, this model also allows to include Normalprocesses and obtain the phonon relaxation time.

A relaxation time model for efficient and accurate prediction of lattice thermal conductivity