Crystal indexing method using a simulated annealing algorithm with particular applications in nanocrystal research

Ka Fai Cedric Yiu, K. Y. Tam, S. C. Tsang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

3 Citations (Scopus)


The development of a crystal indexing computer program using interplanar angles and lattice spacings is very useful, particularly in nanocrystal research by transmission electron microscopy. However, the indexing involves a large number of possible variables, which prohibits the use of simple mathematical techniques. This article is concerned with an application of a combinatorial optimization technique using the simulated annealing algorithm for solving the crystal indexing problem where traditional descent optimization cannot be used. We show that the program can unambiguously identify the Miller indices using a set of interplanar angles even for crystals with low symmetry elements.
Original languageEnglish
Pages (from-to)290-299
Number of pages10
JournalJournal of Computational Chemistry
Issue number2
Publication statusPublished - 1 Jan 1997
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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