Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data

A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from pair distribution function data is introduced. The implementation of SAPA is demonstrated in the TOPAS-Academic software using the freely available online software ISODISTO...

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Detalles Bibliográficos
Autores principales: Bird, Tobias A., Herlihy, Anna, Senn, Mark S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Short Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493621/
https://www.ncbi.nlm.nih.gov/pubmed/34667453
http://dx.doi.org/10.1107/S1600576721008499
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author Bird, Tobias A.
Herlihy, Anna
Senn, Mark S.
author_facet Bird, Tobias A.
Herlihy, Anna
Senn, Mark S.
author_sort Bird, Tobias A.
collection PubMed
description A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from pair distribution function data is introduced. The implementation of SAPA is demonstrated in the TOPAS-Academic software using the freely available online software ISODISTORT, and scripts for converting the output from ISODISTORT to a SAPA input file for TOPAS are provided. Finally, two examples are provided to show how SAPA can evaluate the nature of both dynamic distortions in ScF(3) and the distortions which act as an order parameter for the phase transitions in BaTiO(3).
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spelling pubmed-84936212021-10-18 Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data Bird, Tobias A. Herlihy, Anna Senn, Mark S. J Appl Crystallogr Short Communications A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from pair distribution function data is introduced. The implementation of SAPA is demonstrated in the TOPAS-Academic software using the freely available online software ISODISTORT, and scripts for converting the output from ISODISTORT to a SAPA input file for TOPAS are provided. Finally, two examples are provided to show how SAPA can evaluate the nature of both dynamic distortions in ScF(3) and the distortions which act as an order parameter for the phase transitions in BaTiO(3). International Union of Crystallography 2021-09-13 /pmc/articles/PMC8493621/ /pubmed/34667453 http://dx.doi.org/10.1107/S1600576721008499 Text en © Bird, Herlihy and Senn 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Short Communications
Bird, Tobias A.
Herlihy, Anna
Senn, Mark S.
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title_full Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title_fullStr Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title_full_unstemmed Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title_short Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
title_sort symmetry-adapted pair distribution function analysis (sapa): a novel approach to evaluating lattice dynamics and local distortions from total scattering data
topic Short Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493621/
https://www.ncbi.nlm.nih.gov/pubmed/34667453
http://dx.doi.org/10.1107/S1600576721008499
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