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

Abstract

Efficiently and fast seeking specific lattices with targeted phonon thermal conductivity {\kappa }_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 {\kappa }_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 {\kappa }_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 {\kappa }_L, which by improving the ability of characterizing phonon anharmonicity will further enhance the performance of {\kappa }_L prediction.

Graphical abstract

Keywords

many-body theory / thermal conductivity / anharmonic properties / three-phonon scattering / first-principles calculation / high-throughput calculations

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Declarations

The authors declare no competing interests and no conflicts.

Acknowledgements

We acknowledge the support from the National Natural Science Foundation of China (Nos. 11935010), the Natural Science Foundation of Shanghai (No. 23ZR1481200), the Program of Shanghai Academic Research Leader (No. 23XD1423800), the National Key R&D Program of China (Grant No. 2022YFA1404400), and the Opening Project of Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology.

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