Order Parameter Engineering for Random Systems

Abstract

The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. We propose a scheme for the CSRO parameter or ∆-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of ∆-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the ∆-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).