Reliable force field potential for modelling thermal transport in AlN

A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AIN. The FFP was fitted to ab-initio data for structural and vibrational properties, such as the lattice and elastic constants as well as the phonon band structure and mode-Grüneisen parameters. For all fitted quantities the resulting FFP yields results in good agreement with the ab-initio data. Moreover, it provides a better description of the bulk thermal conductivity of AIN compared to other FFPs reported in the literature.