Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Abstract

This work aims at a quantitative and mechanistic understanding of the dynamic process of the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The misfit dislocation network and the atomic-scale dislocation core structure obtained in the simulations are found to agree reasonably well with the experimental observations of the PbTe/PbSe (001) interface. Through visualizing the dynamic interaction between phonons and dislocations, as well as quantifying the dislocation vibration amplitude, the phonon energy transmission, and the thermal resistance of the misfit interfaces, this work has illustrated and quantified two mechanisms for phonon-dislocation interaction: (1) phonon scattering by the strain field of dislocations, and (2) phonon scattering by dislocations that vibrate via the local modes of a dislocation network; the latter, leads to resonant phonon-dislocation interaction, which is manifested as local maxima of out-of-phase vibration of the atoms on the two sides of the slip plane, leading to local minima of the energy transmission in the heterostructure that contains one interface. The local vibrational modes are found to be excited only by shear stress induced by transverse phonons. Among various resonant modes, the one with the lowest frequency has the strongest effect. This work has also demonstrated the collective motion of dislocations under ultrafast phonon pulses. In addition, the dynamic properties of the misfit dislocation network localized within one interface are found to be significantly altered by the presence of misfit dislocations at other interfaces, thus further confirming the cooperative dynamic nature of the motion of dislocations and phonons.