Order Parameter Engineering for Random Systems

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