Acoustic phonon scattering from particles embedded in an anisotropic medium: A molecular dynamics study

Acoustic phonon scattering from isolated nanometer-scale impurity particles embedded in anisotropic media is investigated using molecular dynamics simulation. The spectral-directional dependence of the scattering, for both longitudinal and transverse modes, is found through calculation of scattering cross sections and three dimensional scattering phase functions for inclusions of varying sizes, shapes, and stiffnesses and for waves of different wave numbers. The technique enables direct observation of the effects of mode conversion, lattice mismatch strain, elastic anisotropy, and atomistic granularity on acoustic phonon scattering from nanoparticles. The results will be useful for the design of nanoparticle-based thermal insulating materials, for example, quantum dot superlattices for thermoelectric energy conversion.