Abstract
A procedure to model high degrees of disorder is proposed on the basis of a combination of energy minimization and the Monte Carlo technique. The validity of the procedure is demonstrated in the limit where the interaction between defects is weak; thus the behaviour predicted by a mass action analysis is reproduced. This is accomplished by investigating Al-Fe disorder in Ca2FeAlO5; energy minimization, using a consistent set of empirical potentials, is used to calculate the lattice enthalpies for multiple arrangements of Al and Fe in Ca2FeAlO5 supercells, and the arrangements are chosen randomly using the Metropolis algorithm.
