Sketch of the twist boundary simulation model.
GB configurations before and after the relaxation process, the atoms with deep color are of high potential energy.
Typical temperature distribution at the twist boundary by the M-P method.
Typical scattering of phonon wave packet signal in z coordinate direction
Typical energy variation as phonon wave packet scatters at the interface. The left and right kinetic E means the energy of the phonon wave packet at each side of the grain boundary interface. The total potential E and total E mean the total potential energy and total energy (kinetic and potential energy) of the system during the scattering process.
The twist boundary thermal resistance at different temperatures.
The twist boundary thermal resistance at different GB energy and twist angle.
Low and high frequency phonons scattering at twist boundary.
The atom displacements in all three directions at the beginning and end of scattering.
The transmission coefficient at different frequency and twist angle.
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