Fast evaluating phonon life time and thermal conductivity determined by Grüneisen parameter and phase space size of three-phonon scattering

Efficiently and fast seeking specific lattices with targeted phonon thermal conductivity κ L plays an important role in the thermal design and thermal management of materials. How to efficiently and accurately evaluate the phonon lifetime determined by anharmonicity becomes a critical bottleneck when high-throughput measuring κ L. Here, we propose a method of fast evaluating three-phonon scattering induced lifetime based on the many-body theory of phonon gas. In the high temperature limit, the phonon scattering rate is simply determined by the product of only two anharmonic parameters: the square of Grüneisen parameter and the phase space size of three-phonon scattering, both of which can be quickly derived from the harmonic phonon properties. We demonstrate the effectiveness of the method in high-throughput evaluating the κ L in first-principles calculation, which exhibits a good consistence with our collected experimental data. This method shows promising application potential in exploring material screening of the targeted κ L, which by improving the ability of characterizing phonon anharmonicity will further enhance the performance of κ L prediction.