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 strongly dependent on the structural defects at different length scales, particularly point like vacancies, line dislocations, and planar such as grain boundaries. Traditionally, McKelvey-Shockley phonon Boltzmann's transport equation (BTE) method combined with molecular dynamics simulations has been widely used to evaluate mean free paths (MFPs) in defective systems. However, this can only provide aggregate MFPs whole sample. It is, therefore, challenging extract regions properties. In study, 1D BTE was extended model inhomogeneous materials, where effect explicitly obtained. Then, study interactions core structure an edge dislocation. dislocation were obtained consistent analytical that high frequency phonons are likely be scattered area. This not advances knowledge phonon-dislocation scattering but also shows potential investigate behaviors more complicated materials.