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CADEM: calculate X-ray diffraction of epitaxial multilayers
Epitaxial multilayers and superlattice (SL) structures are gaining increasing importance as they offer the opportunity to create artificial crystals with new functionalities. These crystals deviate from the parent bulk compounds not only in terms of the lattice constants but also in the symmetry cla...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5294394/ https://www.ncbi.nlm.nih.gov/pubmed/28190993 http://dx.doi.org/10.1107/S1600576716018379 |
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author | Komar, Paulina Jakob, Gerhard |
author_facet | Komar, Paulina Jakob, Gerhard |
author_sort | Komar, Paulina |
collection | PubMed |
description | Epitaxial multilayers and superlattice (SL) structures are gaining increasing importance as they offer the opportunity to create artificial crystals with new functionalities. These crystals deviate from the parent bulk compounds not only in terms of the lattice constants but also in the symmetry classification, which renders calculation of their X-ray diffraction (XRD) patterns tedious. Nevertheless, XRD is essential to get information on the multilayer/SL structure such as, for example, out-of-plane lattice constants, strain relaxation and period length of the crystalline SL. This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction theory, which calculates the XRD patterns of tailor-made multilayers and thus enables quantitative comparison of measured and calculated XRD data. As the multilayers are constructed layer by layer, the final material stack can be entirely arbitrary. Moreover, CADEM is very flexible and can be straightforwardly adapted to any material system. The source code of CADEM is available as supporting material for this article. |
format | Online Article Text |
id | pubmed-5294394 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-52943942017-02-10 CADEM: calculate X-ray diffraction of epitaxial multilayers Komar, Paulina Jakob, Gerhard J Appl Crystallogr Computer Programs Epitaxial multilayers and superlattice (SL) structures are gaining increasing importance as they offer the opportunity to create artificial crystals with new functionalities. These crystals deviate from the parent bulk compounds not only in terms of the lattice constants but also in the symmetry classification, which renders calculation of their X-ray diffraction (XRD) patterns tedious. Nevertheless, XRD is essential to get information on the multilayer/SL structure such as, for example, out-of-plane lattice constants, strain relaxation and period length of the crystalline SL. This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction theory, which calculates the XRD patterns of tailor-made multilayers and thus enables quantitative comparison of measured and calculated XRD data. As the multilayers are constructed layer by layer, the final material stack can be entirely arbitrary. Moreover, CADEM is very flexible and can be straightforwardly adapted to any material system. The source code of CADEM is available as supporting material for this article. International Union of Crystallography 2017-02-01 /pmc/articles/PMC5294394/ /pubmed/28190993 http://dx.doi.org/10.1107/S1600576716018379 Text en © Komar and Jakob 2017 http://creativecommons.org/licenses/by/2.0/uk/ 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.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Computer Programs Komar, Paulina Jakob, Gerhard CADEM: calculate X-ray diffraction of epitaxial multilayers |
title |
CADEM: calculate X-ray diffraction of epitaxial multilayers |
title_full |
CADEM: calculate X-ray diffraction of epitaxial multilayers |
title_fullStr |
CADEM: calculate X-ray diffraction of epitaxial multilayers |
title_full_unstemmed |
CADEM: calculate X-ray diffraction of epitaxial multilayers |
title_short |
CADEM: calculate X-ray diffraction of epitaxial multilayers |
title_sort | cadem: calculate x-ray diffraction of epitaxial multilayers |
topic | Computer Programs |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5294394/ https://www.ncbi.nlm.nih.gov/pubmed/28190993 http://dx.doi.org/10.1107/S1600576716018379 |
work_keys_str_mv | AT komarpaulina cademcalculatexraydiffractionofepitaxialmultilayers AT jakobgerhard cademcalculatexraydiffractionofepitaxialmultilayers |