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

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.

Authors:
; ; ;  [1]
  1. National Research Centre “Kurchatov Institute” (Russian Federation)
Publication Date:
OSTI Identifier:
22758335
Resource Type:
Journal Article
Journal Name:
Crystallography Reports
Additional Journal Information:
Journal Volume: 62; Journal Issue: 5; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7745
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICAL METHODS AND COMPUTING; ALGORITHMS; ALLOYS; COMPATIBILITY; COMPUTERIZED SIMULATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; D CODES; ELECTRON DIFFRACTION; REFLECTION; X-RAY DIFFRACTION

Citation Formats

Frolov, A. S., Krikun, E. V., E-mail: evkrikun@mail.ru, Prikhodko, K. E., and Kuleshova, E. A. Development of the DIFFRACALC program for analyzing the phase composition of alloys. United States: N. p., 2017. Web. doi:10.1134/S1063774517050066.
Frolov, A. S., Krikun, E. V., E-mail: evkrikun@mail.ru, Prikhodko, K. E., & Kuleshova, E. A. Development of the DIFFRACALC program for analyzing the phase composition of alloys. United States. doi:10.1134/S1063774517050066.
Frolov, A. S., Krikun, E. V., E-mail: evkrikun@mail.ru, Prikhodko, K. E., and Kuleshova, E. A. Fri . "Development of the DIFFRACALC program for analyzing the phase composition of alloys". United States. doi:10.1134/S1063774517050066.
@article{osti_22758335,
title = {Development of the DIFFRACALC program for analyzing the phase composition of alloys},
author = {Frolov, A. S. and Krikun, E. V., E-mail: evkrikun@mail.ru and Prikhodko, K. E. and Kuleshova, E. A.},
abstractNote = {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.},
doi = {10.1134/S1063774517050066},
journal = {Crystallography Reports},
issn = {1063-7745},
number = 5,
volume = 62,
place = {United States},
year = {2017},
month = {9}
}