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Generating Derivative Structures From Multilattices: Algorithm And Application To Hcp Alloys, Gus L. W. Hart, Rodney W. Forcade
Generating Derivative Structures From Multilattices: Algorithm And Application To Hcp Alloys, Gus L. W. Hart, Rodney W. Forcade
Faculty Publications
We present an algorithm for generating all derivative superstructures of a nonprimitive parent lattice. The algorithm has immediate application in important materials design problems such as modeling hexagonal-close-packed (hcp) alloys. Extending the work of Hart and Forcade [Phys. Rev. B 77, 224115 (2008)] (which applies only to Bravais lattices), this approach applies to arbitrary multilattices. The algorithm enumerates superlattices and atomic configurations using permutation groups rather than direct geometric comparisons. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The algorithm is very efficient; the run time scales linearly with …
Algorithm For Generating Derivative Structures, Gus L. W. Hart, Rodney W. Forcade
Algorithm For Generating Derivative Structures, Gus L. W. Hart, Rodney W. Forcade
Faculty Publications
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.