Determination of the structure of weakly ordered films according to x-ray diffraction data

A method for searching for parameters of structural models of weakly ordered thin films based on X-ray diffraction data containing a small number of reflexes is proposed. The developed method makes it possible to narrow down the number of possible structural models, despite the small number of interference maxima, determine the parameters of possible elementary cells and index the corresponding peaks on diffractograms. It is shown how the use of a priori data makes it possible to obtain physically adequate solutions. The method of determining structural parameters is demonstrated by analyzing an experimental curve containing only 3 diffraction peaks (maxima). The corresponding search algorithms are implemented within the framework of the analytical software package BARD (Basic Analisys of xRay Diffraction).

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Publication Details

Journal
Кристаллография
Published
2024-09-05
DOI
https://doi.org/10.31857/s0023476124030163
Primary Topic
X-ray Diffraction in Crystallography
Type
article
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article

Determination of the structure of weakly ordered films according to x-ray diffraction data

L. G. Yanusova, S. B. Astaf’ev
Кристаллография
X-ray Diffraction in Crystallography
article

Determination of the structure of weakly ordered films according to x-ray diffraction data

L. G. Yanusova, S. B. Astaf’ev
article en

Abstract

A method for searching for parameters of structural models of weakly ordered thin films based on X-ray diffraction data containing a small number of reflexes is proposed. The developed method makes it possible to narrow down the number of possible structural models, despite the small number of interference maxima, determine the parameters of possible elementary cells and index the corresponding peaks on diffractograms. It is shown how the use of a priori data makes it possible to obtain physically adequate solutions. The method of determining structural parameters is demonstrated by analyzing an experimental curve containing only 3 diffraction peaks (maxima). The corresponding search algorithms are implemented within the framework of the analytical software package BARD (Basic Analisys of xRay Diffraction).

КристаллографияVol. 69(3)
Kurchatov Institute (RU), Institute of Crystallography (IT)
Openalex Percentile: Top 90%
X-ray Diffraction in Crystallography
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Determination of the structure of weakly ordered films according to x-ray diffraction data — L. G. Yanusova, S. B. Astaf’ev · Кристаллография (2024) | TGRS Research Map | TGRS