Generalized framework for interatomic potential design: Application to Fe–He system

Abstract

Interatomic potentials play an important role in the physics of nanoscale structures. However, while interatomic potentials are designed for a specific purpose, they are often used for studying mechanisms outside of the intended purpose. Hence, a generalized framework for interatomic potential design is designed such that it can allow a researcher to tailor an interatomic potential towards specific properties. This methodology produces an interatomic potential design map, which contains multiple interatomic potentials and is capable of exploring different nanoscale phenomena observed in experiments. This methodology is effcient and provides the means to assessing uncertainties in nanostructure properties due to the interatomic potential fitting process. As an initial example, an Fe-He interatomic potential design map is developed using this framework to show its profound effect.