Empirical interatomic potentials optimized for phonon properties

Abstract

Molecular dynamics: Optimized potentials for studying phonons A framework has been developed that can optimize the potentials needed to more accurately study phonons using molecular dynamics. Molecular dynamics simulations are an indispensable tool for studying how atoms interact. Despite their widespread use, however, it is often difficult to determine the potentials needed to accurately describe the various interactions involved for phonons, which are the excitations that underpin physical properties such as thermal conductivity. An international team of researchers led by professor Asegun Henry from the Georgia Institute of Technology presents an approach, based on a genetic algorithm, that can optimise the empirical interatomic potentials for phonons from first principles inputs, that can be used in classical molecular dynamics simulations. And although they demonstrate this method with semiconducting silicon and germanium, it should be extendable to alloys and disordered systems.