Order Parameter Engineering for Random Systems

Abstract

The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or $\mathrm{\Delta }-$parameter in terms of number of like and unlike bonds in the multicomponent systems. The OPERA or $\mathbf{O}$rder $\mathbf{P}$arameter $\mathbf{E}$ngineering for $\mathbf{RA}$ndom Systems scheme for both semi-canonical as well as canonical ensemble is proposed. The proposed framework provides a high-throughput scheme for exploration of the CSRO in terms of the $\mathrm{\Delta }-$parameter. We demonstrate the applicability of the $\mathrm{\Delta }-$parameter for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW and (CoCuMgNiZn)O). We show that the $\mathrm{\Delta }-$parameter not only inherits the merit of Warren-Cowley order parameter, but it also addresses its limitations. The $\mathrm{\Delta }-$parameter being a scalar quantity can represent the chemical order and OPERA framework can deal with both semi-canonical and canonical ensemble