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Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra

Amorphous alloys exhibit useful properties such as the excellent soft magnetic behaviour of Fe-based metallic glasses. The detailed structure of amorphous [Formula: see text] with x = 0.07, 0.10, and 0.20 is in this work explored through a synergetic combination of atomistic simulations and experime...

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Autores principales: Muscas, Giuseppe, Johansson, Robert, George, Sebastian, Ahlberg, Martina, Arvanitis, Dimitri, Ahuja, Rajeev, Scheicher, Ralph H., Jönsson, Petra E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10042867/
https://www.ncbi.nlm.nih.gov/pubmed/36973288
http://dx.doi.org/10.1038/s41598-023-32051-3
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author Muscas, Giuseppe
Johansson, Robert
George, Sebastian
Ahlberg, Martina
Arvanitis, Dimitri
Ahuja, Rajeev
Scheicher, Ralph H.
Jönsson, Petra E.
author_facet Muscas, Giuseppe
Johansson, Robert
George, Sebastian
Ahlberg, Martina
Arvanitis, Dimitri
Ahuja, Rajeev
Scheicher, Ralph H.
Jönsson, Petra E.
author_sort Muscas, Giuseppe
collection PubMed
description Amorphous alloys exhibit useful properties such as the excellent soft magnetic behaviour of Fe-based metallic glasses. The detailed structure of amorphous [Formula: see text] with x = 0.07, 0.10, and 0.20 is in this work explored through a synergetic combination of atomistic simulations and experimental characterisation. Thin-film samples were investigated using X-ray diffraction and extended X-ray absorption fine structure (EXAFS), while the corresponding atomic structures were simulated using an efficient first-principles-based method called stochastic quenching (SQ). The simulated local atomic arrangements are investigated by constructing the radial- and angular-distribution functions, as well as by Voronoi tesselation. The radial distribution functions are then used to construct a model to fit simultaneously the experimental EXAFS data of multiple samples with different compositions, creating a simple yet accurate description of the atomic structures valid for any composition in the range x = 0.07 to 0.20, using a minimal number of free parameters. This approach significantly improves the accuracy of the fitted parameters and allows us to relate the compositional dependence of the amorphous structures with the magnetic properties. The proposed EXAFS fitting process can be generalised to other amorphous systems, contributing to the understanding of structure-property relationships and the development of amorphous alloys with tailored functional properties.
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spelling pubmed-100428672023-03-29 Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra Muscas, Giuseppe Johansson, Robert George, Sebastian Ahlberg, Martina Arvanitis, Dimitri Ahuja, Rajeev Scheicher, Ralph H. Jönsson, Petra E. Sci Rep Article Amorphous alloys exhibit useful properties such as the excellent soft magnetic behaviour of Fe-based metallic glasses. The detailed structure of amorphous [Formula: see text] with x = 0.07, 0.10, and 0.20 is in this work explored through a synergetic combination of atomistic simulations and experimental characterisation. Thin-film samples were investigated using X-ray diffraction and extended X-ray absorption fine structure (EXAFS), while the corresponding atomic structures were simulated using an efficient first-principles-based method called stochastic quenching (SQ). The simulated local atomic arrangements are investigated by constructing the radial- and angular-distribution functions, as well as by Voronoi tesselation. The radial distribution functions are then used to construct a model to fit simultaneously the experimental EXAFS data of multiple samples with different compositions, creating a simple yet accurate description of the atomic structures valid for any composition in the range x = 0.07 to 0.20, using a minimal number of free parameters. This approach significantly improves the accuracy of the fitted parameters and allows us to relate the compositional dependence of the amorphous structures with the magnetic properties. The proposed EXAFS fitting process can be generalised to other amorphous systems, contributing to the understanding of structure-property relationships and the development of amorphous alloys with tailored functional properties. Nature Publishing Group UK 2023-03-27 /pmc/articles/PMC10042867/ /pubmed/36973288 http://dx.doi.org/10.1038/s41598-023-32051-3 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Muscas, Giuseppe
Johansson, Robert
George, Sebastian
Ahlberg, Martina
Arvanitis, Dimitri
Ahuja, Rajeev
Scheicher, Ralph H.
Jönsson, Petra E.
Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title_full Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title_fullStr Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title_full_unstemmed Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title_short Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra
title_sort unveiling the local structure of the amorphous metal [formula: see text] combining first-principles-based simulations and modelling of exafs spectra
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10042867/
https://www.ncbi.nlm.nih.gov/pubmed/36973288
http://dx.doi.org/10.1038/s41598-023-32051-3
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