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

Authors

  • K. F. C. Yiu,

    1. Oxford University Computing Laboratory, Wolfson Building, Parks Road, Oxford OX1 3QD, UK
    Current affiliation:
    1. Department of Engineering Science, Oxford University, Parks Road, Oxford OX1 3PJ, UK
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  • K. Y. Tam,

    1. Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, UK
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  • S. C. Tsang

    Corresponding author
    1. The Catalysis Research Centre, Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, UK
    • The Catalysis Research Centre, Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, UK
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Abstract

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. © 1997 by John Wiley & Sons, Inc.

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