FAULTS: a program for refinement of structures with extended defects
The FAULTS program is a powerful tool for the refinement of diffraction patterns of materials with planar defects. A new release of the FAULTS program is herein presented, together with a number of new capabilities, aimed at improving the refinement process and evolving towards a more user‐friendly...
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| Veröffentlicht in: | Journal of applied crystallography 2016-12, Vol.49 (6), p.2259-2269 |
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| container_end_page | 2269 |
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| container_issue | 6 |
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| container_title | Journal of applied crystallography |
| container_volume | 49 |
| creator | Casas-Cabanas, Montse Reynaud, Marine Rikarte, Jokin Horbach, Pavel Rodríguez-Carvajal, Juan |
| description | The FAULTS program is a powerful tool for the refinement of diffraction patterns of materials with planar defects. A new release of the FAULTS program is herein presented, together with a number of new capabilities, aimed at improving the refinement process and evolving towards a more user‐friendly approach. These include the possibility to refine multiple sets of single‐crystal profiles of diffuse streaks, the visualization of the model structures, the possibility to add the diffracted intensities from secondary phases as background and the new DIFFaX2FAULTS converter, among others. Three examples related to battery materials are shown to illustrate the capabilities of the program.
FAULTS, an accessible program for refining X‐ray and neutron diffraction patterns of materials with planar defects, is introduced. |
| doi_str_mv | 10.1107/S1600576716014473 |
| format | Article |
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FAULTS, an accessible program for refining X‐ray and neutron diffraction patterns of materials with planar defects, is introduced.</description><subject>Accessibility</subject><subject>battery materials</subject><subject>Crystal defects</subject><subject>Crystallography</subject><subject>DIFFaX</subject><subject>Diffraction</subject><subject>diffuse scattering</subject><subject>Evolution</subject><subject>FAULTS</subject><subject>layered materials</subject><subject>manganese oxide</subject><subject>Neutron diffraction</subject><subject>neutron powder diffraction</subject><subject>Phases</subject><subject>planar defects</subject><subject>refinement</subject><subject>Single crystals</subject><subject>stacking faults</subject><subject>Streak</subject><subject>X-ray powder diffraction</subject><subject>X-rays</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqFkFFPwjAQgBejiYj-AN-a-OLLtO26lvpGpqACmgjoY1O2qw5hw3YL8O8tmTFGH3y5u16-73K9IDgl-IIQLC7HhGMcCy58JoyJaC9o7Vrhrrf_oz4MjpybY0y4oLQVXPe60-FkfIU0Wtny1eolMqVFFkxewBKKCpUGucrWaVVbcGidV28INhUUGWQoAwNp5Y6DA6MXDk6-cjuY9m4myW04fOzfJd1hmEaSyZDzLMUsk1TGJNNE-xhhhmMquabCGAaU8xho7B80E3IGhlJpeEeQGevQNGoH581cv-pHDa5Sy9ylsFjoAsraKdLhLBYEE-zRs1_ovKxt4bfzFOOYCi6Fp0hDpbZ0zn9arWy-1HarCFa7u6o_d_WObJx1voDt_4K6T57oIIkxk94NGzd3FWy-XW3fFReRiNXLQ1-NotEzG4ihSqJP6qGHKA</recordid><startdate>20161201</startdate><enddate>20161201</enddate><creator>Casas-Cabanas, Montse</creator><creator>Reynaud, Marine</creator><creator>Rikarte, Jokin</creator><creator>Horbach, Pavel</creator><creator>Rodríguez-Carvajal, Juan</creator><general>International Union of Crystallography</general><general>Blackwell Publishing Ltd</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-9298-2333</orcidid><orcidid>https://orcid.org/0000-0002-0156-8701</orcidid></search><sort><creationdate>20161201</creationdate><title>FAULTS: a program for refinement of structures with extended defects</title><author>Casas-Cabanas, Montse ; Reynaud, Marine ; Rikarte, Jokin ; Horbach, Pavel ; Rodríguez-Carvajal, Juan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3949-66dc04d92951da1a51d30405296a27ff4e2665e2527f2d79bef229f6871b482c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Accessibility</topic><topic>battery materials</topic><topic>Crystal defects</topic><topic>Crystallography</topic><topic>DIFFaX</topic><topic>Diffraction</topic><topic>diffuse scattering</topic><topic>Evolution</topic><topic>FAULTS</topic><topic>layered materials</topic><topic>manganese oxide</topic><topic>Neutron diffraction</topic><topic>neutron powder diffraction</topic><topic>Phases</topic><topic>planar defects</topic><topic>refinement</topic><topic>Single crystals</topic><topic>stacking faults</topic><topic>Streak</topic><topic>X-ray powder diffraction</topic><topic>X-rays</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Casas-Cabanas, Montse</creatorcontrib><creatorcontrib>Reynaud, Marine</creatorcontrib><creatorcontrib>Rikarte, Jokin</creatorcontrib><creatorcontrib>Horbach, Pavel</creatorcontrib><creatorcontrib>Rodríguez-Carvajal, Juan</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Casas-Cabanas, Montse</au><au>Reynaud, Marine</au><au>Rikarte, Jokin</au><au>Horbach, Pavel</au><au>Rodríguez-Carvajal, Juan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>FAULTS: a program for refinement of structures with extended defects</atitle><jtitle>Journal of applied crystallography</jtitle><addtitle>J. Appl. Cryst</addtitle><date>2016-12-01</date><risdate>2016</risdate><volume>49</volume><issue>6</issue><spage>2259</spage><epage>2269</epage><pages>2259-2269</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><abstract>The FAULTS program is a powerful tool for the refinement of diffraction patterns of materials with planar defects. A new release of the FAULTS program is herein presented, together with a number of new capabilities, aimed at improving the refinement process and evolving towards a more user‐friendly approach. These include the possibility to refine multiple sets of single‐crystal profiles of diffuse streaks, the visualization of the model structures, the possibility to add the diffracted intensities from secondary phases as background and the new DIFFaX2FAULTS converter, among others. Three examples related to battery materials are shown to illustrate the capabilities of the program.
FAULTS, an accessible program for refining X‐ray and neutron diffraction patterns of materials with planar defects, is introduced.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><doi>10.1107/S1600576716014473</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-9298-2333</orcidid><orcidid>https://orcid.org/0000-0002-0156-8701</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1600-5767 |
| ispartof | Journal of applied crystallography, 2016-12, Vol.49 (6), p.2259-2269 |
| issn | 1600-5767 0021-8898 1600-5767 |
| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | Accessibility battery materials Crystal defects Crystallography DIFFaX Diffraction diffuse scattering Evolution FAULTS layered materials manganese oxide Neutron diffraction neutron powder diffraction Phases planar defects refinement Single crystals stacking faults Streak X-ray powder diffraction X-rays |
| title | FAULTS: a program for refinement of structures with extended defects |
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