Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS s...
Gespeichert in:
| Veröffentlicht in: | Journal of physics. Conference series 2016-05, Vol.712 (1), p.12009 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 1 |
| container_start_page | 12009 |
| container_title | Journal of physics. Conference series |
| container_volume | 712 |
| creator | Bocharov, Dmitry Krack, Matthias Kalinko, Aleksandr Purans, Juris Rocca, Francesco Ali, Shehab E. Kuzmin, Alexei |
| description | Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An expansion of the ScF6 octahedra is found upon increasing temperature despite of the overall NTE of the crystal. |
| doi_str_mv | 10.1088/1742-6596/712/1/012009 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2575112432</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2575112432</sourcerecordid><originalsourceid>FETCH-LOGICAL-c397t-ba6a2e8b07c1facd30d2394aa35c9bda4cf7700ff354e046e336342bca54ea1c3</originalsourceid><addsrcrecordid>eNo9kMtOwzAQRS0EEqXwC8gS6xC_EifLqmoBUYlFQbCzHD_AVRIXO1n073EU1NnMzL1XM9IB4B6jR4yqKseckaws6jLnmOQ4R5ggVF-Axdm4PM9VdQ1uYjwgRFPxBfhcNdD1bnAedr41amxlgPrUy86pCKPrkpDMPkJv4fBj4F7B18zobwM3X6vtfpKjkr12YweH4Gw7-uC0uQVXVrbR3P33JfjYbt7Xz9nu7ellvdplitZ8yBpZSmKqBnGFrVSaIk1ozaSkhaobLZmynCNkLS2YQaw0lJaUkUbJtEus6BI8zHePwf-OJg7i4MfQp5eCFLzAmDBKUqqcUyr4GIOx4hhcJ8NJYCQmiGLiIyZWIkEUWMwQ6R8WG2T7</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2575112432</pqid></control><display><type>article</type><title>Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride</title><source>IOP Publishing Free Content</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>IOPscience extra</source><source>Alma/SFX Local Collection</source><source>Free Full-Text Journals in Chemistry</source><creator>Bocharov, Dmitry ; Krack, Matthias ; Kalinko, Aleksandr ; Purans, Juris ; Rocca, Francesco ; Ali, Shehab E. ; Kuzmin, Alexei</creator><creatorcontrib>Bocharov, Dmitry ; Krack, Matthias ; Kalinko, Aleksandr ; Purans, Juris ; Rocca, Francesco ; Ali, Shehab E. ; Kuzmin, Alexei</creatorcontrib><description>Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An expansion of the ScF6 octahedra is found upon increasing temperature despite of the overall NTE of the crystal.</description><identifier>ISSN: 1742-6588</identifier><identifier>EISSN: 1742-6596</identifier><identifier>DOI: 10.1088/1742-6596/712/1/012009</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Anisotropy ; Fluorine ; Molecular dynamics ; Physics ; Scandium ; Thermal expansion</subject><ispartof>Journal of physics. Conference series, 2016-05, Vol.712 (1), p.12009</ispartof><rights>2016. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c397t-ba6a2e8b07c1facd30d2394aa35c9bda4cf7700ff354e046e336342bca54ea1c3</citedby><cites>FETCH-LOGICAL-c397t-ba6a2e8b07c1facd30d2394aa35c9bda4cf7700ff354e046e336342bca54ea1c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Bocharov, Dmitry</creatorcontrib><creatorcontrib>Krack, Matthias</creatorcontrib><creatorcontrib>Kalinko, Aleksandr</creatorcontrib><creatorcontrib>Purans, Juris</creatorcontrib><creatorcontrib>Rocca, Francesco</creatorcontrib><creatorcontrib>Ali, Shehab E.</creatorcontrib><creatorcontrib>Kuzmin, Alexei</creatorcontrib><title>Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride</title><title>Journal of physics. Conference series</title><description>Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An expansion of the ScF6 octahedra is found upon increasing temperature despite of the overall NTE of the crystal.</description><subject>Anisotropy</subject><subject>Fluorine</subject><subject>Molecular dynamics</subject><subject>Physics</subject><subject>Scandium</subject><subject>Thermal expansion</subject><issn>1742-6588</issn><issn>1742-6596</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNo9kMtOwzAQRS0EEqXwC8gS6xC_EifLqmoBUYlFQbCzHD_AVRIXO1n073EU1NnMzL1XM9IB4B6jR4yqKseckaws6jLnmOQ4R5ggVF-Axdm4PM9VdQ1uYjwgRFPxBfhcNdD1bnAedr41amxlgPrUy86pCKPrkpDMPkJv4fBj4F7B18zobwM3X6vtfpKjkr12YweH4Gw7-uC0uQVXVrbR3P33JfjYbt7Xz9nu7ellvdplitZ8yBpZSmKqBnGFrVSaIk1ozaSkhaobLZmynCNkLS2YQaw0lJaUkUbJtEus6BI8zHePwf-OJg7i4MfQp5eCFLzAmDBKUqqcUyr4GIOx4hhcJ8NJYCQmiGLiIyZWIkEUWMwQ6R8WG2T7</recordid><startdate>20160501</startdate><enddate>20160501</enddate><creator>Bocharov, Dmitry</creator><creator>Krack, Matthias</creator><creator>Kalinko, Aleksandr</creator><creator>Purans, Juris</creator><creator>Rocca, Francesco</creator><creator>Ali, Shehab E.</creator><creator>Kuzmin, Alexei</creator><general>IOP Publishing</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20160501</creationdate><title>Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride</title><author>Bocharov, Dmitry ; Krack, Matthias ; Kalinko, Aleksandr ; Purans, Juris ; Rocca, Francesco ; Ali, Shehab E. ; Kuzmin, Alexei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c397t-ba6a2e8b07c1facd30d2394aa35c9bda4cf7700ff354e046e336342bca54ea1c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Anisotropy</topic><topic>Fluorine</topic><topic>Molecular dynamics</topic><topic>Physics</topic><topic>Scandium</topic><topic>Thermal expansion</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bocharov, Dmitry</creatorcontrib><creatorcontrib>Krack, Matthias</creatorcontrib><creatorcontrib>Kalinko, Aleksandr</creatorcontrib><creatorcontrib>Purans, Juris</creatorcontrib><creatorcontrib>Rocca, Francesco</creatorcontrib><creatorcontrib>Ali, Shehab E.</creatorcontrib><creatorcontrib>Kuzmin, Alexei</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Journal of physics. Conference series</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bocharov, Dmitry</au><au>Krack, Matthias</au><au>Kalinko, Aleksandr</au><au>Purans, Juris</au><au>Rocca, Francesco</au><au>Ali, Shehab E.</au><au>Kuzmin, Alexei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride</atitle><jtitle>Journal of physics. Conference series</jtitle><date>2016-05-01</date><risdate>2016</risdate><volume>712</volume><issue>1</issue><spage>12009</spage><pages>12009-</pages><issn>1742-6588</issn><eissn>1742-6596</eissn><abstract>Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An expansion of the ScF6 octahedra is found upon increasing temperature despite of the overall NTE of the crystal.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><doi>10.1088/1742-6596/712/1/012009</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1742-6588 |
| ispartof | Journal of physics. Conference series, 2016-05, Vol.712 (1), p.12009 |
| issn | 1742-6588 1742-6596 |
| language | eng |
| recordid | cdi_proquest_journals_2575112432 |
| source | IOP Publishing Free Content; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; IOPscience extra; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Anisotropy Fluorine Molecular dynamics Physics Scandium Thermal expansion |
| title | Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-12T14%3A50%3A14IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Ab%20initio%20molecular%20dynamics%20simulations%20of%20the%20Sc%20K-edge%20EXAFS%20of%20scandium%20trifluoride&rft.jtitle=Journal%20of%20physics.%20Conference%20series&rft.au=Bocharov,%20Dmitry&rft.date=2016-05-01&rft.volume=712&rft.issue=1&rft.spage=12009&rft.pages=12009-&rft.issn=1742-6588&rft.eissn=1742-6596&rft_id=info:doi/10.1088/1742-6596/712/1/012009&rft_dat=%3Cproquest_cross%3E2575112432%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2575112432&rft_id=info:pmid/&rfr_iscdi=true |