Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide
The changes induced by a surface in the atomic diffusion in Li2O are studied by molecular dynamics, using a rigid-ion potential model fitted to ab initio data. The properties of the {111} surface are investigated plane by plane at a temperature selected in the superionic phase. The Frenkel defect at...
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| Veröffentlicht in: | Surface science 2013-01, Vol.607, p.118-123 |
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| creator | Hayoun, Marc Meyer, Madeleine |
| description | The changes induced by a surface in the atomic diffusion in Li2O are studied by molecular dynamics, using a rigid-ion potential model fitted to ab initio data. The properties of the {111} surface are investigated plane by plane at a temperature selected in the superionic phase. The Frenkel defect atomic-fraction and the lithium-ion migration are enhanced mainly in the topmost two planes. The equality of the interstitial and vacancy atomic-fractions found in the bulk is not observed in these planes. The surface migration predominantly occurs by two types of nearest-neighbor atomic jumps via a vacancy mechanism. A geometrical model of the atomic jump-frequency profile allows us to estimate the reduction of the vacancy migration-energy at the surface. We also find a spontaneous 1×2 reconstruction of the {110} surface.
► We investigate by molecular dynamics the changes induced by a surface in atomic diffusion in lithium oxide. ► Our results are analyzed plane by plane in the direction perpendicular to the {111} surface. ► The equality of the interstitial and vacancy atomic-fractions found in the bulk is not verified in the topmost two planes. ► The highest lithium jump-frequency is not obtained in the terminal plane but in the following one. |
| doi_str_mv | 10.1016/j.susc.2012.07.027 |
| format | Article |
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► We investigate by molecular dynamics the changes induced by a surface in atomic diffusion in lithium oxide. ► Our results are analyzed plane by plane in the direction perpendicular to the {111} surface. ► The equality of the interstitial and vacancy atomic-fractions found in the bulk is not verified in the topmost two planes. ► The highest lithium jump-frequency is not obtained in the terminal plane but in the following one.</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/j.susc.2012.07.027</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Conductors (devices) ; Cross-disciplinary physics: materials science; rheology ; Diffusion ; Diffusion mechanism ; Estimates ; Exact sciences and technology ; Frenkel defect ; Frenkel defects ; Lithium oxide ; Migration ; Molecular dynamics ; Physics ; Planes ; Reconstruction ; Superionic conductor ; Surface ; Vacancy</subject><ispartof>Surface science, 2013-01, Vol.607, p.118-123</ispartof><rights>2012 Elsevier B.V.</rights><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-f13735389a7c4ed15363e61b106e5d06223a7da63f410208a53dca78fba225b23</citedby><cites>FETCH-LOGICAL-c363t-f13735389a7c4ed15363e61b106e5d06223a7da63f410208a53dca78fba225b23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.susc.2012.07.027$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,4024,27923,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=26576258$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Hayoun, Marc</creatorcontrib><creatorcontrib>Meyer, Madeleine</creatorcontrib><title>Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide</title><title>Surface science</title><description>The changes induced by a surface in the atomic diffusion in Li2O are studied by molecular dynamics, using a rigid-ion potential model fitted to ab initio data. The properties of the {111} surface are investigated plane by plane at a temperature selected in the superionic phase. The Frenkel defect atomic-fraction and the lithium-ion migration are enhanced mainly in the topmost two planes. The equality of the interstitial and vacancy atomic-fractions found in the bulk is not observed in these planes. The surface migration predominantly occurs by two types of nearest-neighbor atomic jumps via a vacancy mechanism. A geometrical model of the atomic jump-frequency profile allows us to estimate the reduction of the vacancy migration-energy at the surface. We also find a spontaneous 1×2 reconstruction of the {110} surface.
► We investigate by molecular dynamics the changes induced by a surface in atomic diffusion in lithium oxide. ► Our results are analyzed plane by plane in the direction perpendicular to the {111} surface. ► The equality of the interstitial and vacancy atomic-fractions found in the bulk is not verified in the topmost two planes. ► The highest lithium jump-frequency is not obtained in the terminal plane but in the following one.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Conductors (devices)</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Diffusion</subject><subject>Diffusion mechanism</subject><subject>Estimates</subject><subject>Exact sciences and technology</subject><subject>Frenkel defect</subject><subject>Frenkel defects</subject><subject>Lithium oxide</subject><subject>Migration</subject><subject>Molecular dynamics</subject><subject>Physics</subject><subject>Planes</subject><subject>Reconstruction</subject><subject>Superionic conductor</subject><subject>Surface</subject><subject>Vacancy</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNp9kM1qHDEQhEVIIBsnL5CTLoZcZqyflTQTcjHGSQwGH5ychVZqES0zo7V6FLxvHy1rfIwuQqWqavoj5DNnPWdcX-17rOh7wbjomemZMG_Ihg9m7IRRw1uyYUyOnWZieE8-IO5ZO9tRbcj-sZboPFCIEfyKNC_UrXlOnoYUY8XUhNQ0ivUApb3aj89LqH7N5Su9pnOewNfJFRqOi2tBpLjWcKQ50imtf1KdaX5OAT6Sd9FNCJ9e7gvy-_vtr5uf3f3Dj7ub6_vOSy3XLnJppJLD6IzfQuCqqaD5jjMNKjAthHQmOC3jljPBBqdk8M4MceeEUDshL8iXc--h5KcKuNo5oYdpcgvkipaLQWqlxlE2qzhbfcmIBaI9lDS7crSc2RNYu7cnsPYE1jJjG9gWunzpd-jdFItbfMLXpNDKaKGG5vt29kFb9m-CYtEnWDyEVBpqG3L635h_Z5KPXQ</recordid><startdate>201301</startdate><enddate>201301</enddate><creator>Hayoun, Marc</creator><creator>Meyer, Madeleine</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</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></search><sort><creationdate>201301</creationdate><title>Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide</title><author>Hayoun, Marc ; Meyer, Madeleine</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-f13735389a7c4ed15363e61b106e5d06223a7da63f410208a53dca78fba225b23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Conductors (devices)</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Diffusion</topic><topic>Diffusion mechanism</topic><topic>Estimates</topic><topic>Exact sciences and technology</topic><topic>Frenkel defect</topic><topic>Frenkel defects</topic><topic>Lithium oxide</topic><topic>Migration</topic><topic>Molecular dynamics</topic><topic>Physics</topic><topic>Planes</topic><topic>Reconstruction</topic><topic>Superionic conductor</topic><topic>Surface</topic><topic>Vacancy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hayoun, Marc</creatorcontrib><creatorcontrib>Meyer, Madeleine</creatorcontrib><collection>Pascal-Francis</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>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hayoun, Marc</au><au>Meyer, Madeleine</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide</atitle><jtitle>Surface science</jtitle><date>2013-01</date><risdate>2013</risdate><volume>607</volume><spage>118</spage><epage>123</epage><pages>118-123</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>The changes induced by a surface in the atomic diffusion in Li2O are studied by molecular dynamics, using a rigid-ion potential model fitted to ab initio data. The properties of the {111} surface are investigated plane by plane at a temperature selected in the superionic phase. The Frenkel defect atomic-fraction and the lithium-ion migration are enhanced mainly in the topmost two planes. The equality of the interstitial and vacancy atomic-fractions found in the bulk is not observed in these planes. The surface migration predominantly occurs by two types of nearest-neighbor atomic jumps via a vacancy mechanism. A geometrical model of the atomic jump-frequency profile allows us to estimate the reduction of the vacancy migration-energy at the surface. We also find a spontaneous 1×2 reconstruction of the {110} surface.
► We investigate by molecular dynamics the changes induced by a surface in atomic diffusion in lithium oxide. ► Our results are analyzed plane by plane in the direction perpendicular to the {111} surface. ► The equality of the interstitial and vacancy atomic-fractions found in the bulk is not verified in the topmost two planes. ► The highest lithium jump-frequency is not obtained in the terminal plane but in the following one.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.susc.2012.07.027</doi><tpages>6</tpages></addata></record> |
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| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Conductors (devices) Cross-disciplinary physics: materials science rheology Diffusion Diffusion mechanism Estimates Exact sciences and technology Frenkel defect Frenkel defects Lithium oxide Migration Molecular dynamics Physics Planes Reconstruction Superionic conductor Surface Vacancy |
| title | Surface effects on atomic diffusion in a superionic conductor: A molecular dynamics study of lithium oxide |
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