Native vacancy migrations in zircon
Energy minimization methods were used to simulate the migration of Zr, Si, and O vacancies in zircon (ZrSiO 4). Two sets of interatomic potentials were employed for comparison: one with O–Si–O three-body terms for the SiO 4, and one without. Results for Si were inconclusive, but consistent with main...
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| Veröffentlicht in: | Journal of nuclear materials 1999-07, Vol.273 (2), p.164-170 |
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| container_title | Journal of nuclear materials |
| container_volume | 273 |
| creator | Williford, R.E Weber, W.J Devanathan, R Cormack, A.N |
| description | Energy minimization methods were used to simulate the migration of Zr, Si, and O vacancies in zircon (ZrSiO
4). Two sets of interatomic potentials were employed for comparison: one with O–Si–O three-body terms for the SiO
4, and one without. Results for Si were inconclusive, but consistent with maintaining the integrity of the SiO
4 molecular units. Both Zr and O vacancies can migrate on three-dimensional sublattice networks, thus supporting the experimentally observed diffusional isotropy. The predicted Zr vacancy migration energy (1.16–1.38 eV) was in good agreement with experiment if supplemented by Zr vacancy formation via Schottky or Frenkel defects (6.21–12.28 eV/defect). Oxygen vacancy migration energies were predicted to be 0.99–1.16 eV, somewhat lower than the experimental value of 4.64 eV measured in natural zircons, which thus may include significant contributions from vacancy formation mechanisms at 3.31–6.52 eV/defect. |
| doi_str_mv | 10.1016/S0022-3115(99)00026-4 |
| format | Article |
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4). Two sets of interatomic potentials were employed for comparison: one with O–Si–O three-body terms for the SiO
4, and one without. Results for Si were inconclusive, but consistent with maintaining the integrity of the SiO
4 molecular units. Both Zr and O vacancies can migrate on three-dimensional sublattice networks, thus supporting the experimentally observed diffusional isotropy. The predicted Zr vacancy migration energy (1.16–1.38 eV) was in good agreement with experiment if supplemented by Zr vacancy formation via Schottky or Frenkel defects (6.21–12.28 eV/defect). Oxygen vacancy migration energies were predicted to be 0.99–1.16 eV, somewhat lower than the experimental value of 4.64 eV measured in natural zircons, which thus may include significant contributions from vacancy formation mechanisms at 3.31–6.52 eV/defect.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/S0022-3115(99)00026-4</identifier><identifier>CODEN: JNUMAM</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Applied sciences ; Energy ; Energy. Thermal use of fuels ; Exact sciences and technology ; Fission nuclear power plants ; Installations for energy generation and conversion: thermal and electrical energy ; MASS TRANSFER ; MATERIALS SCIENCE ; VACANCIES ; ZIRCON</subject><ispartof>Journal of nuclear materials, 1999-07, Vol.273 (2), p.164-170</ispartof><rights>1999 Elsevier Science B.V.</rights><rights>1999 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c393t-e3b699b4d2702a42013986f17f792cabd7e7e35e2bc736ce0ad5ab049f7a853</citedby><cites>FETCH-LOGICAL-c393t-e3b699b4d2702a42013986f17f792cabd7e7e35e2bc736ce0ad5ab049f7a853</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S0022-3115(99)00026-4$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,780,784,885,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=1803664$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/837770$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Williford, R.E</creatorcontrib><creatorcontrib>Weber, W.J</creatorcontrib><creatorcontrib>Devanathan, R</creatorcontrib><creatorcontrib>Cormack, A.N</creatorcontrib><creatorcontrib>Pacific Northwest National Lab., Richland, WA</creatorcontrib><creatorcontrib>Alfred University, Alfred, NY (US)</creatorcontrib><title>Native vacancy migrations in zircon</title><title>Journal of nuclear materials</title><description>Energy minimization methods were used to simulate the migration of Zr, Si, and O vacancies in zircon (ZrSiO
4). Two sets of interatomic potentials were employed for comparison: one with O–Si–O three-body terms for the SiO
4, and one without. Results for Si were inconclusive, but consistent with maintaining the integrity of the SiO
4 molecular units. Both Zr and O vacancies can migrate on three-dimensional sublattice networks, thus supporting the experimentally observed diffusional isotropy. The predicted Zr vacancy migration energy (1.16–1.38 eV) was in good agreement with experiment if supplemented by Zr vacancy formation via Schottky or Frenkel defects (6.21–12.28 eV/defect). Oxygen vacancy migration energies were predicted to be 0.99–1.16 eV, somewhat lower than the experimental value of 4.64 eV measured in natural zircons, which thus may include significant contributions from vacancy formation mechanisms at 3.31–6.52 eV/defect.</description><subject>Applied sciences</subject><subject>Energy</subject><subject>Energy. Thermal use of fuels</subject><subject>Exact sciences and technology</subject><subject>Fission nuclear power plants</subject><subject>Installations for energy generation and conversion: thermal and electrical energy</subject><subject>MASS TRANSFER</subject><subject>MATERIALS SCIENCE</subject><subject>VACANCIES</subject><subject>ZIRCON</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1999</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LxDAQhoMouK7-BKGiiB6q-WiS5rTI4hcseljvIU2nGum2a9JdWH-96XbRo6dhhmfmHR6ETgm-IZiI2znGlKaMEH6l1DWOnUizPTQiuWRpllO8j0a_yCE6CuEzQlxhPkLnL6Zza0jWxprGbpKFe_dx0jYhcU3y7bxtm2N0UJk6wMmujtH84f5t-pTOXh-fp3ez1DLFuhRYIZQqspJKTE1GMWEqFxWRlVTUmqKUIIFxoIWVTFjApuSmwJmqpMk5G6Oz4WobOqeDdR3Yj5jegO10zqSUODKXA7P07dcKQqcXLlioa9NAuwo6JnOSZySCfACtb0PwUOmldwvjN5pg3UvTW2m6N6KV0ltpOot7F7sAE6ypKx-luPC3nGMmRI9NBgyijrUD3_8LjYXS-f7dsnX_BP0AMuJ-iA</recordid><startdate>19990701</startdate><enddate>19990701</enddate><creator>Williford, R.E</creator><creator>Weber, W.J</creator><creator>Devanathan, R</creator><creator>Cormack, A.N</creator><general>Elsevier B.V</general><general>Elsevier</general><general>Elsevier Science B.V</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><scope>OTOTI</scope></search><sort><creationdate>19990701</creationdate><title>Native vacancy migrations in zircon</title><author>Williford, R.E ; Weber, W.J ; Devanathan, R ; Cormack, A.N</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c393t-e3b699b4d2702a42013986f17f792cabd7e7e35e2bc736ce0ad5ab049f7a853</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1999</creationdate><topic>Applied sciences</topic><topic>Energy</topic><topic>Energy. Thermal use of fuels</topic><topic>Exact sciences and technology</topic><topic>Fission nuclear power plants</topic><topic>Installations for energy generation and conversion: thermal and electrical energy</topic><topic>MASS TRANSFER</topic><topic>MATERIALS SCIENCE</topic><topic>VACANCIES</topic><topic>ZIRCON</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Williford, R.E</creatorcontrib><creatorcontrib>Weber, W.J</creatorcontrib><creatorcontrib>Devanathan, R</creatorcontrib><creatorcontrib>Cormack, A.N</creatorcontrib><creatorcontrib>Pacific Northwest National Lab., Richland, WA</creatorcontrib><creatorcontrib>Alfred University, Alfred, NY (US)</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>OSTI.GOV</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Williford, R.E</au><au>Weber, W.J</au><au>Devanathan, R</au><au>Cormack, A.N</au><aucorp>Pacific Northwest National Lab., Richland, WA</aucorp><aucorp>Alfred University, Alfred, NY (US)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Native vacancy migrations in zircon</atitle><jtitle>Journal of nuclear materials</jtitle><date>1999-07-01</date><risdate>1999</risdate><volume>273</volume><issue>2</issue><spage>164</spage><epage>170</epage><pages>164-170</pages><issn>0022-3115</issn><eissn>1873-4820</eissn><coden>JNUMAM</coden><abstract>Energy minimization methods were used to simulate the migration of Zr, Si, and O vacancies in zircon (ZrSiO
4). Two sets of interatomic potentials were employed for comparison: one with O–Si–O three-body terms for the SiO
4, and one without. Results for Si were inconclusive, but consistent with maintaining the integrity of the SiO
4 molecular units. Both Zr and O vacancies can migrate on three-dimensional sublattice networks, thus supporting the experimentally observed diffusional isotropy. The predicted Zr vacancy migration energy (1.16–1.38 eV) was in good agreement with experiment if supplemented by Zr vacancy formation via Schottky or Frenkel defects (6.21–12.28 eV/defect). Oxygen vacancy migration energies were predicted to be 0.99–1.16 eV, somewhat lower than the experimental value of 4.64 eV measured in natural zircons, which thus may include significant contributions from vacancy formation mechanisms at 3.31–6.52 eV/defect.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/S0022-3115(99)00026-4</doi><tpages>7</tpages></addata></record> |
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| ispartof | Journal of nuclear materials, 1999-07, Vol.273 (2), p.164-170 |
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| source | Access via ScienceDirect (Elsevier) |
| subjects | Applied sciences Energy Energy. Thermal use of fuels Exact sciences and technology Fission nuclear power plants Installations for energy generation and conversion: thermal and electrical energy MASS TRANSFER MATERIALS SCIENCE VACANCIES ZIRCON |
| title | Native vacancy migrations in zircon |
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