On interatomic potential functions for molecular dynamic (MD) simulations of plasma-wall interactions

Control of plasma-wall interactions is a key issue in plasma material processing such as reactive ion etching (RIE) and plasma enhanced chemical vapor deposition (PECVD). For magnetic fusion devices, bulk plasma conditions are also often influenced by interactions of the plasma with the first wall and divertor materials. Molecular dynamics (MD) simulations of plasma-wall interactions can give good insight into surface dynamics for plasma-wall interactions. In the light of applications to classical MD simulations, we discuss interatomic potential functions that are designed to describe covalent bonds of surface materials. Reviewing recently developed interatomic potential functions, we examine how such potential models can represent realistic chemical bonds and how the accuracy of employed interatomic potential functions can affect the simulation results. (author)