Developing and programming the algorithm of refinement of the crystal structure of materials with possible isomorphous substitution

Authors

DOI:

https://doi.org/10.15587/1729-4061.2018.142752

Keywords:

algorithm for analysis of diffractograms, structure refinement, FullProf, structural analysis, solid solution

Abstract

In general, the software for analyzing data using the X-ray diffraction method does not include the possibility for using stoichiometric principles between chemical elements and the relations between the occupation of crystallographic positions by atoms. In the article, the algorithm and its program realization for defining the distribution of atoms according to the crystallographic positions using stoichiometric principles in materials with isomorphous substitution are developed. A combination of using the developed algorithm and the FullProf program is proposed for taking into account different conditions that should be satisfied by the distribution of atoms according to the crystallographic positions. It is proposed to estimate the unambiguity of the initially defined distribution of atoms by finding local minima in certain physically substantiated limits of changes in the parameters of the structure. The complex method for minimization of a function of the deviation of the theoretically calculated diffractograms from the experimental ones is given to avoid falling of the objective function to a local minimum. Two ways for minimization of the difference between theoretically calculated and experimental diffractograms are proposed. By the first of them, with the help of the developed algorithm, the occupation of crystallographic positions can be established, and the minimization method built-in in FullProf calculates all other parameters. By the other way, the developed algorithm is used only and the rest of parameters approximately calculated by FullProf before are fixed. The efficiency of the developed algorithm is illustrated by finding the distribution of atoms in sublattices in ferrite-spinels. The developed algorithm can be used for any materials in which isomorphous substitution is possible, such as spinels, garnets, perovskites, and others

Author Biographies

Ivan Yaremiy, Vasyl Stefanyk Precarpathian National University Shevchenka str., 57, Ivano-Frankivsk, Ukraine, 76018

Doctor of Physical and Mathematical Sciences, Professor

Department of Materials Science and New Technologies

Sofiya Yaremiy, Ivano-Frankivsk National Medical University Halytska str., 2, Ivano-Frankivsk, Ukraine, 76018

PhD, Assistant

Department of Medical Informatics, Medical and Biological Physics

Vasyl Fedoriv, Vasyl Stefanyk Precarpathian National University Shevchenka str., 57, Ivano-Frankivsk, Ukraine, 76018

PhD, Associate Professor

Department of Materials Science and New Technologies

Olesia Vlasii, Vasyl Stefanyk Precarpathian National University Shevchenka str., 57, Ivano-Frankivsk, Ukraine, 76018

PhD, Associate Professor

Department of Informatics

Anna Luсas, Vasyl Stefanyk Precarpathian National University Shevchenka str., 57, Ivano-Frankivsk, Ukraine, 76018

PhD, Associate Professor

Department of Chemistry of the Environment and Chemical Education

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Published

2018-09-21

How to Cite

Yaremiy, I., Yaremiy, S., Fedoriv, V., Vlasii, O., & Luсas A. (2018). Developing and programming the algorithm of refinement of the crystal structure of materials with possible isomorphous substitution. Eastern-European Journal of Enterprise Technologies, 5(5 (95), 61–67. https://doi.org/10.15587/1729-4061.2018.142752

Issue

Vol. 5 No. 5 (95) (2018): Applied physics

Section

Applied physics

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Copyright (c) 2018 Ivan Yaremiy, Sofiya Yaremiy, Vasyl Fedoriv, Olesia Vlasii, Anna Luсas

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