Synchrotron total-scattering data applicable to dual-space structural analysis
Synchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space struc...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2021-05-01
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| Series: | IUCrJ |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252521001664 |
| _version_ | 1818498775876894720 |
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| author | Jonas Beyer Kenichi Kato Bo Brummerstedt Iversen |
| author_facet | Jonas Beyer Kenichi Kato Bo Brummerstedt Iversen |
| author_sort | Jonas Beyer |
| collection | DOAJ |
| description | Synchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space structural analysis through the atomic pair distribution function (PDF). Modelling of PXRD and PDF data is typically carried out separately, but employing a concurrent structural model to both direct- and reciprocal-space data has the possibility to enhance total-scattering data analysis. However, total-scattering measurements applicable to such dual-space analyses are technically demanding. Recently, the technical demands have been fulfilled by a MYTHEN microstrip detector system (OHGI), which meets the stringent requirements for both techniques with respect to Q range, Q resolution and dynamic range. In the present study, we evaluate the quality of total-scattering data obtained with OHGI by separate direct- and reciprocal-space analysis of Si. Excellent agreement between structural parameters in both spaces is found, demonstrating that the total-scattering data from OHGI can be utilized in dual-space structural analysis e.g. for in situ and operando measurements. |
| first_indexed | 2024-12-10T20:20:12Z |
| format | Article |
| id | doaj.art-3f35316a325c4f7fad275485c136309f |
| institution | Directory Open Access Journal |
| issn | 2052-2525 |
| language | English |
| last_indexed | 2024-12-10T20:20:12Z |
| publishDate | 2021-05-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj.art-3f35316a325c4f7fad275485c136309f2022-12-22T01:35:04ZengInternational Union of CrystallographyIUCrJ2052-25252021-05-018338739410.1107/S2052252521001664ro5024Synchrotron total-scattering data applicable to dual-space structural analysisJonas Beyer0Kenichi Kato1Bo Brummerstedt Iversen2Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C, 8000, DenmarkRIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo, 679-5148, JapanDepartment of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C, 8000, DenmarkSynchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space structural analysis through the atomic pair distribution function (PDF). Modelling of PXRD and PDF data is typically carried out separately, but employing a concurrent structural model to both direct- and reciprocal-space data has the possibility to enhance total-scattering data analysis. However, total-scattering measurements applicable to such dual-space analyses are technically demanding. Recently, the technical demands have been fulfilled by a MYTHEN microstrip detector system (OHGI), which meets the stringent requirements for both techniques with respect to Q range, Q resolution and dynamic range. In the present study, we evaluate the quality of total-scattering data obtained with OHGI by separate direct- and reciprocal-space analysis of Si. Excellent agreement between structural parameters in both spaces is found, demonstrating that the total-scattering data from OHGI can be utilized in dual-space structural analysis e.g. for in situ and operando measurements.http://scripts.iucr.org/cgi-bin/paper?S2052252521001664dual-space structural analysistotal-scattering datasynchrotronspair distribution functionspowder x-ray diffraction |
| spellingShingle | Jonas Beyer Kenichi Kato Bo Brummerstedt Iversen Synchrotron total-scattering data applicable to dual-space structural analysis IUCrJ dual-space structural analysis total-scattering data synchrotrons pair distribution functions powder x-ray diffraction |
| title | Synchrotron total-scattering data applicable to dual-space structural analysis |
| title_full | Synchrotron total-scattering data applicable to dual-space structural analysis |
| title_fullStr | Synchrotron total-scattering data applicable to dual-space structural analysis |
| title_full_unstemmed | Synchrotron total-scattering data applicable to dual-space structural analysis |
| title_short | Synchrotron total-scattering data applicable to dual-space structural analysis |
| title_sort | synchrotron total scattering data applicable to dual space structural analysis |
| topic | dual-space structural analysis total-scattering data synchrotrons pair distribution functions powder x-ray diffraction |
| url | http://scripts.iucr.org/cgi-bin/paper?S2052252521001664 |
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