COMPUTATIONAL ENUMERATION OF POINT DEFECT CLUSTERS IN DOUBLE- LATTICE CRYSTALS

Abstract

The cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [I, 2]. Point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. The method of representation matrices is extended to make it applicable to represent and enumerate the point defect clusters in multi-lattice crystals as well. A computational procedure based on family representation matrices is developed and applied to the hexagonal close-packed structure.