Anharmonic lattice dynamics and thermal transport in type-I inorganic clathrates

Author:

Godse ShravanORCID,Srivastava YagyankORCID,Jain AnkitORCID

Abstract

Abstract The anharmonic phonon properties of type-I filled inorganic clathrates Ba8Ga16Ge30 and Sr8Ga16Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and quartic phonon renormalization. Owing to the weak binding of guest atoms with the host lattice, the obtained guest modes undergo strong renormalization with temperature and become stiffer by up to 50% at room temperature in Sr8Ga16Ge30. The calculated phonon frequencies and associated thermal mean squared displacements are comparable with experiments despite the on-centering of guest atoms at cage centers in both clathrates. Lattice thermal conductivities are obtained in the temperature range of 50–300 K accounting for three-phonon scattering processes and multi-channel thermal transport. The contribution of coherent transport channel is significant at room temperature (13% and 22% in Ba8Ga16Ge30 and Sr8Ga16Ge30) but is insufficient to explain the experimentally observed glass-like thermal transport in Sr8Ga16Ge30.

Funder

Government of India

Publisher

IOP Publishing

Subject

Condensed Matter Physics,General Materials Science

Cited by 4 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory;Physical Review B;2024-08-14

2. Considerations for ab-initio based thermal conductivity prediction of ThO2;Proceeding of Proceedings of the 27th National and 5th International ISHMT-ASTFE Heat and Mass Transfer Conference December 14-17, 2023, IIT Patna, Patna-801106, Bihar, India;2024

3. Wigner Formulation of Thermal Transport in Solids;Physical Review X;2022-10-31

4. Single-channel or multichannel thermal transport: Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors;Physical Review B;2022-07-27

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