A systematic scheme was presented for calculating point-defect parameters by studying finite clusters and obtaining the thermodynamic limits in order to calculate the defect properties. This aim was to minimize the approximations introduced by using the quasi-lattice Mott–Littleton technique. The scheme was computationally more demanding as far as the algorithm was concerned. The usefulness of the scheme was demonstrated by estimating the Schottky energy of an NaCl crystal. The estimated energy compared quite well with existing experimental and theoretical results.

Point Defect Simulations by Finite Cluster Method. C.Y.Kadolkar, M.B.Sahariah: Computational Materials Science, 2008, 44[2], 443-8