An averaged cluster approach to including chemical short range order in KKR-CPA

Abstract

The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an averaged cluster that displays chemical short range order (SRO). The degree of SRO can be tuned by externally defined order parameters. The validity of this method is demonstrated by applying it to two alloy systems -the Cu0.5Zn0.5 body centered cubic (BCC) solid solution, and AlCrTiV, a four-element BCC high entropy alloy. We make the code available on the internet. Planned extensions to this work are discussed.