Survey of Silicon Carbide Interatomic Potentials

Author(s):

Matthew Guziewski and Shawn P. Coleman

Abstract:

This technical note is an overview of the work performed to determine viable potentials for a molecular dynamics (MD) study of silicon carbide grain boundaries and other phase boundaries within the silicon-carbon (material system. Because MD simulations are only as accurate as the interatomic potential used, a robust study of how well each potential models relevant properties is necessary. This work compares MD results with both experimental and density functional theory values to validate the use of a particular potential (or potentials) to study this complex material system.