CE Screen: An energy-based structure screening automatic workflow

Abstract

The high-throughput computational techniques coupled with the exponential growth of computational power can accelerate the simulation of material properties from first principles. Cluster expansion is a method that calculates the effective cluster interactions from partial first principles total energies of different supercells, and then predicts energies of all the structures derived from the same parent lattice. However, using cluster expansion requires people to understand the principles of cluster expansion. In this paper, centering on the well known cluster expansion method, we developed an automatic workflow, namely, CE Screen, within a high-throughput computational material framework, to facilitate the doping/solid solution calculation that involves high-throughput screening. The stable crystal structures can be found out much quicker in an automatic way using the CE Screen. It also makes cluster expansion simple and easy to use whether you are familiar with this method or not. Two doping calculations are investigated to evaluate the results from this workflow and credible results have been obtained by comparing with direct first principles calculations.