Long-range Finnis-Sinclair potential for molecular dynamics simulation of α-Al2O3

Abstract

The molecular dynamics （MD） simulation of metal-metal oxide interface requires a uniform potential to simultaneously describe metal and metal oxide. Accordingly, we obtained a set of long-range Finnis-Sinclair （F-S） potential parameters of α-Al2O3. All of the parameters were fitted to the targets, i.e. the experimental lattice energy, lattice constants, and elastic constants of α-Al2O3. Meanwhile, we compared our results with those reported by EAM, Glue and modified Matsui （m-Matsui） potentials and found that our rcsults are equivalent or better. After that, MD simulation of α-Al2O3 at 300 K with our long-range F-S potential was performed and the pair correlation functions, coordination numbers were calculated. The good agreement between calculation results and experiments validated the feasibility of this set of F-S potential parameters to the description of α-Al2O3 system.