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:
-
- 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. https://doi.org/10.1134/S1063774517050066
Frolov, A. S., Krikun, E. V., E-mail: evkrikun@mail.ru, Prikhodko, K. E., and Kuleshova, E. A. 2017.
"Development of the DIFFRACALC program for analyzing the phase composition of alloys". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/22758335},
journal = {Crystallography Reports},
issn = {1063-7745},
number = 5,
volume = 62,
place = {United States},
year = {Fri Sep 15 00:00:00 EDT 2017},
month = {Fri Sep 15 00:00:00 EDT 2017}
}