Structure refinement from precession electron diffraction data.
Identifieur interne : 000369 ( Main/Exploration ); précédent : 000368; suivant : 000370Structure refinement from precession electron diffraction data.
Auteurs : RBID : pubmed:23403968Abstract
Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two.
DOI: 10.1107/S010876731204946X
PubMed: 23403968
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Structure refinement from precession electron diffraction data.</title><author><name sortKey="Palatinus, Luk" uniqKey="Palatinus L">Lukáš Palatinus</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Physics of the AS CR, v.v.i., Na Slovance 2, 182 21 Prague, Czech Republic. palat@fzu.cz</nlm:affiliation><country xml:lang="fr">République tchèque</country><wicri:regionArea>Institute of Physics of the AS CR, v.v.i., Na Slovance 2, 182 21 Prague</wicri:regionArea></affiliation></author><author><name sortKey="Jacob, Damien" uniqKey="Jacob D">Damien Jacob</name></author><author><name sortKey="Cuvillier, Priscille" uniqKey="Cuvillier P">Priscille Cuvillier</name></author><author><name sortKey="Klementov, Mariana" uniqKey="Klementov M">Mariana Klementová</name></author><author><name sortKey="Sinkler, Wharton" uniqKey="Sinkler W">Wharton Sinkler</name></author><author><name sortKey="Marks, Laurence D" uniqKey="Marks L">Laurence D Marks</name></author></titleStmt><publicationStmt><date when="2013">2013</date><idno type="doi">10.1107/S010876731204946X</idno><idno type="RBID">pubmed:23403968</idno><idno type="pmid">23403968</idno><idno type="wicri:Area/Main/Corpus">000804</idno><idno type="wicri:Area/Main/Curation">000804</idno><idno type="wicri:Area/Main/Exploration">000369</idno></publicationStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="PubMed-not-MEDLINE"><PMID Version="1">23403968</PMID><DateCreated><Year>2013</Year><Month>02</Month><Day>13</Day></DateCreated><DateCompleted><Year>2013</Year><Month>06</Month><Day>28</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1600-5724</ISSN><JournalIssue CitedMedium="Internet"><Volume>69</Volume><Issue>Pt 2</Issue><PubDate><Year>2013</Year><Month>Mar</Month></PubDate></JournalIssue><Title>Acta crystallographica. Section A, Foundations of crystallography</Title><ISOAbbreviation>Acta Crystallogr., A, Found. Crystallogr.</ISOAbbreviation></Journal><ArticleTitle>Structure refinement from precession electron diffraction data.</ArticleTitle><Pagination><MedlinePgn>171-88</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1107/S010876731204946X</ELocationID><Abstract><AbstractText>Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Palatinus</LastName><ForeName>Lukáš</ForeName><Initials>L</Initials><Affiliation>Institute of Physics of the AS CR, v.v.i., Na Slovance 2, 182 21 Prague, Czech Republic. palat@fzu.cz</Affiliation></Author><Author ValidYN="Y"><LastName>Jacob</LastName><ForeName>Damien</ForeName><Initials>D</Initials></Author><Author ValidYN="Y"><LastName>Cuvillier</LastName><ForeName>Priscille</ForeName><Initials>P</Initials></Author><Author ValidYN="Y"><LastName>Klementová</LastName><ForeName>Mariana</ForeName><Initials>M</Initials></Author><Author ValidYN="Y"><LastName>Sinkler</LastName><ForeName>Wharton</ForeName><Initials>W</Initials></Author><Author ValidYN="Y"><LastName>Marks</LastName><ForeName>Laurence D</ForeName><Initials>LD</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2013</Year><Month>02</Month><Day>01</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>Acta Crystallogr A</MedlineTA><NlmUniqueID>8305825</NlmUniqueID><ISSNLinking>0108-7673</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">dynamical diffraction</Keyword><Keyword MajorTopicYN="N">orthopyroxene</Keyword><Keyword MajorTopicYN="N">precession electron diffraction</Keyword><Keyword MajorTopicYN="N">site occupancy</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2012</Year><Month>7</Month><Day>27</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2012</Year><Month>12</Month><Day>02</Day></PubMedPubDate><PubMedPubDate PubStatus="epublish"><Year>2013</Year><Month>2</Month><Day>01</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2013</Year><Month>2</Month><Day>14</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2013</Year><Month>2</Month><Day>14</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2013</Year><Month>2</Month><Day>14</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pii">S010876731204946X</ArticleId><ArticleId IdType="doi">10.1107/S010876731204946X</ArticleId><ArticleId IdType="pubmed">23403968</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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