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

Journal Article · Fri Sep 15 00:00:00 EDT 2017 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774517050066· OSTI ID:22758335

Frolov, A. S.; Prikhodko, K. E.; Kuleshova, E. A. ^[1]

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1. National Research Centre “Kurchatov Institute” (Russian Federation)

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.

• OSTI ID: 22758335
• Journal Information: Crystallography Reports, Vol. 62, Issue 5; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

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