Modeling short-range ordering in solutions

Abstract

Various aspects of the modeling of short-range order in binary and ternary solutions using the Bragg-Williams (random mixing), associate, and quasichemical models are examined. The models are compared with respect to their ability to predict properties of ternary solutions from optimized binary model parameters in the presence of short-range order. It is shown how introducing short-range order through the quasichemical model can explain the observed flattened shape of most miscibility gaps. The combination of the quasichemical model for nearest-neighbor short-range order with the Bragg-Williams model for the remaining lattice interactions is described.