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Thermal management is extremely important for designing high-performancedevices. The lattice thermal conductivity of materials is strongly dependent onthe structural defects at different length scales, particularly point defectslike vacancies, line defects like dislocations, and planar defects such asgrain boundaries. Traditionally, the McKelvey-Shockley phonon Boltzmann'stransport equation (BTE) method combined with molecular dynamics simulationshas been widely used to evaluate the phonon mean free paths (MFPs) in defectivesystems. However, this method can only provide the aggregate MFPs of the wholesample. It is, therefore, challenging to extract the MFPs in the differentregions with different thermal properties. In this study, the 1DMcKelvey-Shockley phonon BTE method was extended to model inhomogeneousmaterials, where the effect of defects on the phonon MFPs is explicitlyobtained. Then, the method was used to study the phonon interactions with thecore structure of an edge dislocation. The phonon MFPs in the dislocation corewere obtained and consistent with the analytical model such that high frequencyphonons are likely to be scattered in this area. This method not only advancesthe knowledge of phonon-dislocation scattering but also shows the potential toinvestigate phonon transport behaviors in more complicated materials.

Probing the Phonon Mean Free Paths in Dislocation Core by Molecular Dynamics Simulation