Application of Grid Increment Cluster Expansion to Modeling Potential Energy Surface of Cu-Based Alloys

Abstract

We demonstrate the applicability of extended cluster expansion technique, GICE, to calculation of a potential energy surface (PES) at discrete position in terms of atomic arrangement with an example of Cu and Cu-Ti binary system on fcc lattice. We find that the proposed CE successfully predicts total energy within error of 0.5 meV/atom for Cu and 1.2 meV/atom for Cu-Ti with respect to DFT calculation, which indicates that this method can model the PES and possesses potential to formulate physical properties in terms of atomic arrangement.