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 Computer Optics, 2017, Volume 41, Issue 3, Pages 453–460 (Mi co405)

NUMERICAL METHODS AND DATA ANALYSIS

Research of an algorithm for crystal lattice parameter identification based on the gradient steepest descent method

A. S. Shirokaneva, D. V. Kirshab, A. V. Kupriyanovab

a Samara National Research University, Samara, Russia
b Image Processing Systems Institute of the RAS - Branch of the FSRC "Crystallography and Photonics" RAS, Samara, Russia

Abstract: In the analysis of a crystalline substance, the problem of crystal lattice parameter identification is of a great interest. However, the existing methods for solving this problem, such as the Bravais cell parameters estimation method and Wigner-Seitz cell volume estimation method, do not provide the required level of accuracy. Aiming to address the problem of low identification accuracy, the paper proposes an algorithm for crystal lattice parameter identification based on the gradient steepest descent method. The study of the feasibility of the structure parameter identification is carried out using a large set of distorted lattices. The results obtained show a significant increase in the identification accuracy in comparison with the above-mentioned parameter identification methods.

Keywords: parametric identification, unit cell, crystal lattice, Bravais cell, Wigner-Seitz cell, gradient steepest descent method.

 Funding Agency Grant Number Ministry of Education and Science of the Russian Federation Russian Foundation for Basic Research 15-29-03823_îôè_ì15-29-07077_îôè_ì16-41-630761-ð_à16-29-11698-îôè_ì17-01-00972_à This work was partially supported by the Ministry of Education and Science of the Russian Federation within the Program of increasing the SSAU's competitiveness among the world’s leading scientific and educational centers for the years 2013-2020; by the Russian Foundation for Basic Research grants (# 15-29-03823, # 15-29-07077, # 16-41-630761; # 16-29-11698, # 17-01-00972); by the ONIT RAS program # 6 “Bioinformatics, modern information technologies and mathematical methods in medicine” 2017.

DOI: https://doi.org/10.18287/2412-6179-2017-41-3-453-460

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Accepted:05.07.2017

Citation: A. S. Shirokanev, D. V. Kirsh, A. V. Kupriyanov, “Research of an algorithm for crystal lattice parameter identification based on the gradient steepest descent method”, Computer Optics, 41:3 (2017), 453–460

Citation in format AMSBIB
\Bibitem{ShiKirKup17} \by A.~S.~Shirokanev, D.~V.~Kirsh, A.~V.~Kupriyanov \paper Research of an algorithm for crystal lattice parameter identification based on the gradient steepest descent method \jour Computer Optics \yr 2017 \vol 41 \issue 3 \pages 453--460 \mathnet{http://mi.mathnet.ru/co405} \crossref{https://doi.org/10.18287/2412-6179-2017-41-3-453-460}