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Automation of the Method for Construction of the Radial Distribution Function for Studying the Structure of Amorphous Substances

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Abstract—

An idea proposed by us previously is used in this paper. The idea is that the first coordination number in the structure of an amorphous substance is independent of the amplitudes of atomic thermal vibrations near the equilibrium position. A corresponding algorithm is developed, and a program which makes it possible to calculate the radial distribution function (RDF) of atoms in the automatic mode is created. The program calculates the normalization coefficient of the interference function and subtracts the incoherent scattering background. The program and algorithms are tested and debugged using the electron diffraction analysis of well-studied amorphous-Ge thin films. Tungsten-trioxide thin films obtained by pyrolysis are used as the substance under study. The results of RDF construction showed that it is necessary to correct the atomic WO3 model. Experimental curves for the intensities of both substances are obtained using our developed precision system for measuring electron diffraction patterns using an EMR-102 electron diffractometer. The developed algorithms and computing methods are independent of the type of radiation (diffraction of electrons, neutrons or X-rays) and make possible calculation of the first coordination number with an accuracy of several percent.

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ACKNOWLEDGMENTS

We are grateful to A.L. Tolstikhina for the preparation of tungsten-trioxide samples and for placing them at our disposal.

Funding

The work was supported by the Ministry of Science and Higher Education within the framework of the State Assignment of the Federal Scientific Research Center “Crystallography and Photonics” of the Russian Academy of Sciences with the use of equipment of the Center of Collective Use of the Federal Scientific Research Center “Crystallography and Photonics” and was also supported by the Ministry of Education and Science (project RFMEFI62119X0035).

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Authors and Affiliations

  1. Stemenko Krasnodar Higher Military School, 350063, Krasnodar, Russia

    O. I. Vasin

  2. Shubnikov Institute of Crystallography, Federal Scientific Research Center “Crystallography and Photonics, Russian Academy of Sciences, 119333, Moscow, Russia

    V. V. Novikova, A. K. Kulygin & A. S. Avilov

Authors
  1. O. I. Vasin
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  2. V. V. Novikova
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  3. A. K. Kulygin
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  4. A. S. Avilov
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Corresponding authors

Correspondence to A. K. Kulygin or A. S. Avilov.

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Translated by L. Kulman

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Vasin, O.I., Novikova, V.V., Kulygin, A.K. et al. Automation of the Method for Construction of the Radial Distribution Function for Studying the Structure of Amorphous Substances. J. Surf. Investig. 14, 1085–1091 (2020). https://doi.org/10.1134/S1027451020050201

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  • DOI: https://doi.org/10.1134/S1027451020050201

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