Probing the phonon mean free paths in dislocation core by molecular dynamics simulation

Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on detailed structural defects at different length scales, particularly point defects like vacancies, line defects like dislocations, and planar defects such as grain boundaries. Traditionally, the McKelvey–Shockley phonon Boltzmann’s transport equation (BTE) method, combined with molecular dynamics simulations, has been widely used to evaluate the phonon mean free paths (MFPs) in defective systems. However, this method can only provide the aggregate MFPs of the whole sample, as it is challenging to extract the MFPs in different regions with varying thermal conductivities. In this study, the 1D McKelvey–Shockley phonon BTE method was extended to model inhomogeneous materials, where the contributions of defects to the phonon MFPs are explicitly obtained. Then, the method was used to study the phonon scattering with the core structure of an edge dislocation. The phonon MFPs in the dislocation core were obtained and were found to be consistent with the analytical model in a way that high frequency phonons are likely to be scattered in this area. This method not only advances the knowledge of phonon–dislocation scattering but also shows the potential to investigate phonon transport behaviors in more complicated materials.