Ab initio derived force field potential for the accurate simulation of thermal transport in AlN

Abstract

In this work, we revisit our previously reported Stillinger-Weber force field potential to describe wurtzite Aluminum Nitride. By improving the ab initio reference data used for the fitting, we parametrize an outstanding Stillinger-Weber type potential. For all targeted quantities, namely lattice and elastic constants, phonon band structure, and thermal conductivity, the new potential yields results in excellent agreement with ab initio and experimental data, making it a solid choice for thermal transport studies in Aluminium Nitride.