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Development of the DIFFRACALC program for analyzing the phase composition of alloys

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Abstract

The DiffraCalc software package is developed for automatic indexing of electron diffraction patterns. The program can operate with the existing base of X-ray diffraction data, containing information about the crystal structures of more than 100 thousands of materials. This information has been extracted from open sources. A compatibility with standard crystallographic files is implemented. In the indexing mode, the program automatically analyzes an experimental diffraction pattern, implementing a search for an appropriate phase from the list compiled by a user proceeding from the crystallographic database. The indexing mode algorithm is constructed using the method of pair reflections. In the simulation mode, the program calculates the electron diffraction pattern for a specified material, which is an additional way to verify the indexing results.

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Authors and Affiliations

  1. National Research Centre “Kurchatov Institute”, Moscow, 123182, Russia

    A. S. Frolov, E. V. Krikun, K. E. Prikhodko & E. A. Kuleshova

  2. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow, 115409, Russia

    K. E. Prikhodko & E. A. Kuleshova

Authors
  1. A. S. Frolov
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  2. E. V. Krikun
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  3. K. E. Prikhodko
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  4. E. A. Kuleshova
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Corresponding author

Correspondence to E. V. Krikun.

Additional information

Original Russian Text © A.S. Frolov, E.V. Krikun, K.E. Prikhodko, E.A. Kuleshova, 2017, published in Kristallografiya, 2017, Vol. 62, No. 5, pp. 842–848.

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Frolov, A.S., Krikun, E.V., Prikhodko, K.E. et al. Development of the DIFFRACALC program for analyzing the phase composition of alloys. Crystallogr. Rep. 62, 809–815 (2017). https://doi.org/10.1134/S1063774517050066

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  • DOI: https://doi.org/10.1134/S1063774517050066

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