Thermal conductivity prediction for GaN nanowires from atomistic potential

Abstract

A model is developed to evaluate the thermal conductivity of semiconducting compounds as a function of their atomistic structures during phase transformations induced by mechanical loading. The approach uses atomistic configurational information and interatomic interactions as input. The harmonic and anharmonic behaviors of phonons are captured through force constants which are sensitive to structural changes. The calculations focus on changes in thermal conductivity of GaN nanowires in response to deformation and phase transformation. Results show that the model yields results consistent with data obtained using the Green-Kubo method and is 50 times more efficient than calculations based on molecular dynamics