Ab initio simulations on migration paths of interstitial oxygen in corundum
Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO−Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regul...
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| Veröffentlicht in: | Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2016-05, Vol.374, p.29-34 |
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| container_title | Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms |
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| creator | Zhukovskii, Yuri F. Platonenko, Alexander Piskunov, Sergei Kotomin, Eugene A. |
| description | Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO−Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg−Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2×2×1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3eV. |
| doi_str_mv | 10.1016/j.nimb.2015.08.087 |
| format | Article |
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The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg−Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2×2×1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3eV.</description><identifier>ISSN: 0168-583X</identifier><identifier>EISSN: 1872-9584</identifier><identifier>DOI: 10.1016/j.nimb.2015.08.087</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Computer simulation ; Corundum ; Crystal defects ; Hybrid DFT-LCAO calculations ; Interstitials ; Mathematical analysis ; Migration ; Oxygen ; Oxygen interstitial ; Sporting goods ; Transition states of migration ; α-Al2O3 (corundum, sapphire)</subject><ispartof>Nuclear instruments & methods in physics research. 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Section B, Beam interactions with materials and atoms</title><description>Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO−Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg−Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2×2×1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3eV.</description><subject>Computer simulation</subject><subject>Corundum</subject><subject>Crystal defects</subject><subject>Hybrid DFT-LCAO calculations</subject><subject>Interstitials</subject><subject>Mathematical analysis</subject><subject>Migration</subject><subject>Oxygen</subject><subject>Oxygen interstitial</subject><subject>Sporting goods</subject><subject>Transition states of migration</subject><subject>α-Al2O3 (corundum, sapphire)</subject><issn>0168-583X</issn><issn>1872-9584</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp9kEtLxDAUhYMoOD7-gKsu3bTmMWkScDMMvnDAjYK70Ca3Y4Y2GZNWnH9vxnHt5VxucvlOIAehK4Irgkl9s6m8G9qKYsIrLLPEEZoRKWipuJwfo1mGZMklez9FZyltcC7O-Aw9L9rCeTe6UCQ3TH2TTz4VwReDW8ffW7Ftxo-86jI4Qkxjppu-CN-7Nfi8K0yIk7fTcIFOuqZPcPk3z9Hb_d3r8rFcvTw8LRer0jDGxlJIJogwtpkLDvPWKI7BqM4KZU0tmaW0JZQIrCgGylvcMVwLkLbOrVTdsnN0fXh3G8PnBGnUg0sG-r7xEKakicQSq1pJklF6QE0MKUXo9Da6oYk7TbDeJ6c3ep-c3ienscwS2XR7MEH-xJeDqJNx4A1YF8GM2gb3n_0HavJ36Q</recordid><startdate>20160501</startdate><enddate>20160501</enddate><creator>Zhukovskii, Yuri F.</creator><creator>Platonenko, Alexander</creator><creator>Piskunov, Sergei</creator><creator>Kotomin, Eugene A.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20160501</creationdate><title>Ab initio simulations on migration paths of interstitial oxygen in corundum</title><author>Zhukovskii, Yuri F. ; Platonenko, Alexander ; Piskunov, Sergei ; Kotomin, Eugene A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c333t-783717cda475e4bc950ec9fd79dc683d22b12170920e25b0f3067e8d6e8d996b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Computer simulation</topic><topic>Corundum</topic><topic>Crystal defects</topic><topic>Hybrid DFT-LCAO calculations</topic><topic>Interstitials</topic><topic>Mathematical analysis</topic><topic>Migration</topic><topic>Oxygen</topic><topic>Oxygen interstitial</topic><topic>Sporting goods</topic><topic>Transition states of migration</topic><topic>α-Al2O3 (corundum, sapphire)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhukovskii, Yuri F.</creatorcontrib><creatorcontrib>Platonenko, Alexander</creatorcontrib><creatorcontrib>Piskunov, Sergei</creatorcontrib><creatorcontrib>Kotomin, Eugene A.</creatorcontrib><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhukovskii, Yuri F.</au><au>Platonenko, Alexander</au><au>Piskunov, Sergei</au><au>Kotomin, Eugene A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio simulations on migration paths of interstitial oxygen in corundum</atitle><jtitle>Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms</jtitle><date>2016-05-01</date><risdate>2016</risdate><volume>374</volume><spage>29</spage><epage>34</epage><pages>29-34</pages><issn>0168-583X</issn><eissn>1872-9584</eissn><abstract>Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO−Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg−Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2×2×1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3eV.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.nimb.2015.08.087</doi><tpages>6</tpages></addata></record> |
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| source | Elsevier ScienceDirect Journals |
| subjects | Computer simulation Corundum Crystal defects Hybrid DFT-LCAO calculations Interstitials Mathematical analysis Migration Oxygen Oxygen interstitial Sporting goods Transition states of migration α-Al2O3 (corundum, sapphire) |
| title | Ab initio simulations on migration paths of interstitial oxygen in corundum |
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