Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties
A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+⋯O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2−⋯O2− potential i...
Gespeichert in:
| Veröffentlicht in: | Journal of nuclear materials 2014-05, Vol.448 (1-3), p.20-25 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 25 |
|---|---|
| container_issue | 1-3 |
| container_start_page | 20 |
| container_title | Journal of nuclear materials |
| container_volume | 448 |
| creator | Read, Mark S.D. Walker, Scott R. Jackson, Robert A. |
| description | A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+⋯O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2−⋯O2− potential is transferred from an earlier publication on UO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. Calculations are then presented of the intrinsic defect formation energies and predictions of the expected type of intrinsic disorder made. |
| doi_str_mv | 10.1016/j.jnucmat.2014.01.020 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1567065692</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0022311514000312</els_id><sourcerecordid>1567065692</sourcerecordid><originalsourceid>FETCH-LOGICAL-c372t-875fae8d94a0fcf7cbc0d42e4c54e83c67351b132dbc5fc25382047a3d9f4b473</originalsourceid><addsrcrecordid>eNqFkE9rGzEQxZfSQN0kH6GgS6GX3Yz-rdanUtK0DQR6ac5ClkZEZi1tJa1pv31lbHLtaQbmzXu8X9d9oDBQoOPdftjH1R5MHRhQMQAdgMGbbkMnxXsxMXjbbQAY6zml8l33vpQ9AMgtyE13_Io5HE0NKZLkCcYXEy06sqSKsQYzF-JTJsu81hTDeiAupD_BITHRkfqCxJrZrvOrQdtqsOdziDWHWIIlDj3aSpacFsw1YLnprnzzxtvLvO6evz38uv_RP_38_nj_5am3XLHaT0p6g5PbCgPeemV3FpxgKKwUOHE7Ki7pjnLmdlZ6yyRvbYUy3G292AnFr7tPZ98W_XvFUvUhFIvzbCKmtWgqRwWjHLesSeVZanMqJaPXSw4Hk_9qCvrEWe_1hbM-cdZAdePc_j5eIkxpMHxuAEN5fWaT4GJUY9N9Puuw9T0GzLrYgCfYITc42qXwn6R_KQKZBg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1567065692</pqid></control><display><type>article</type><title>Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties</title><source>Elsevier ScienceDirect Journals</source><creator>Read, Mark S.D. ; Walker, Scott R. ; Jackson, Robert A.</creator><creatorcontrib>Read, Mark S.D. ; Walker, Scott R. ; Jackson, Robert A.</creatorcontrib><description>A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+⋯O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2−⋯O2− potential is transferred from an earlier publication on UO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. Calculations are then presented of the intrinsic defect formation energies and predictions of the expected type of intrinsic disorder made.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/j.jnucmat.2014.01.020</identifier><identifier>CODEN: JNUMAM</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Applied sciences ; Crystal defects ; Derivation ; Energy ; Exact sciences and technology ; Fittings ; Fuels ; Lattices ; Mathematical analysis ; Nuclear engineering ; Nuclear fuels ; Physical properties ; Plutonium dioxide ; Preparation and processing of nuclear fuels</subject><ispartof>Journal of nuclear materials, 2014-05, Vol.448 (1-3), p.20-25</ispartof><rights>2014 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-875fae8d94a0fcf7cbc0d42e4c54e83c67351b132dbc5fc25382047a3d9f4b473</citedby><cites>FETCH-LOGICAL-c372t-875fae8d94a0fcf7cbc0d42e4c54e83c67351b132dbc5fc25382047a3d9f4b473</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0022311514000312$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28434676$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Read, Mark S.D.</creatorcontrib><creatorcontrib>Walker, Scott R.</creatorcontrib><creatorcontrib>Jackson, Robert A.</creatorcontrib><title>Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties</title><title>Journal of nuclear materials</title><description>A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+⋯O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2−⋯O2− potential is transferred from an earlier publication on UO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. Calculations are then presented of the intrinsic defect formation energies and predictions of the expected type of intrinsic disorder made.</description><subject>Applied sciences</subject><subject>Crystal defects</subject><subject>Derivation</subject><subject>Energy</subject><subject>Exact sciences and technology</subject><subject>Fittings</subject><subject>Fuels</subject><subject>Lattices</subject><subject>Mathematical analysis</subject><subject>Nuclear engineering</subject><subject>Nuclear fuels</subject><subject>Physical properties</subject><subject>Plutonium dioxide</subject><subject>Preparation and processing of nuclear fuels</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkE9rGzEQxZfSQN0kH6GgS6GX3Yz-rdanUtK0DQR6ac5ClkZEZi1tJa1pv31lbHLtaQbmzXu8X9d9oDBQoOPdftjH1R5MHRhQMQAdgMGbbkMnxXsxMXjbbQAY6zml8l33vpQ9AMgtyE13_Io5HE0NKZLkCcYXEy06sqSKsQYzF-JTJsu81hTDeiAupD_BITHRkfqCxJrZrvOrQdtqsOdziDWHWIIlDj3aSpacFsw1YLnprnzzxtvLvO6evz38uv_RP_38_nj_5am3XLHaT0p6g5PbCgPeemV3FpxgKKwUOHE7Ki7pjnLmdlZ6yyRvbYUy3G292AnFr7tPZ98W_XvFUvUhFIvzbCKmtWgqRwWjHLesSeVZanMqJaPXSw4Hk_9qCvrEWe_1hbM-cdZAdePc_j5eIkxpMHxuAEN5fWaT4GJUY9N9Puuw9T0GzLrYgCfYITc42qXwn6R_KQKZBg</recordid><startdate>20140501</startdate><enddate>20140501</enddate><creator>Read, Mark S.D.</creator><creator>Walker, Scott R.</creator><creator>Jackson, Robert A.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>FR3</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20140501</creationdate><title>Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties</title><author>Read, Mark S.D. ; Walker, Scott R. ; Jackson, Robert A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-875fae8d94a0fcf7cbc0d42e4c54e83c67351b132dbc5fc25382047a3d9f4b473</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Applied sciences</topic><topic>Crystal defects</topic><topic>Derivation</topic><topic>Energy</topic><topic>Exact sciences and technology</topic><topic>Fittings</topic><topic>Fuels</topic><topic>Lattices</topic><topic>Mathematical analysis</topic><topic>Nuclear engineering</topic><topic>Nuclear fuels</topic><topic>Physical properties</topic><topic>Plutonium dioxide</topic><topic>Preparation and processing of nuclear fuels</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Read, Mark S.D.</creatorcontrib><creatorcontrib>Walker, Scott R.</creatorcontrib><creatorcontrib>Jackson, Robert A.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Read, Mark S.D.</au><au>Walker, Scott R.</au><au>Jackson, Robert A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties</atitle><jtitle>Journal of nuclear materials</jtitle><date>2014-05-01</date><risdate>2014</risdate><volume>448</volume><issue>1-3</issue><spage>20</spage><epage>25</epage><pages>20-25</pages><issn>0022-3115</issn><eissn>1873-4820</eissn><coden>JNUMAM</coden><abstract>A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+⋯O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2−⋯O2− potential is transferred from an earlier publication on UO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. Calculations are then presented of the intrinsic defect formation energies and predictions of the expected type of intrinsic disorder made.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jnucmat.2014.01.020</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0022-3115 |
| ispartof | Journal of nuclear materials, 2014-05, Vol.448 (1-3), p.20-25 |
| issn | 0022-3115 1873-4820 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1567065692 |
| source | Elsevier ScienceDirect Journals |
| subjects | Applied sciences Crystal defects Derivation Energy Exact sciences and technology Fittings Fuels Lattices Mathematical analysis Nuclear engineering Nuclear fuels Physical properties Plutonium dioxide Preparation and processing of nuclear fuels |
| title | Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T16%3A36%3A00IST&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=Derivation%20of%20enhanced%20potentials%20for%20plutonium%20dioxide%20and%20the%20calculation%20of%20lattice%20and%20intrinsic%20defect%20properties&rft.jtitle=Journal%20of%20nuclear%20materials&rft.au=Read,%20Mark%20S.D.&rft.date=2014-05-01&rft.volume=448&rft.issue=1-3&rft.spage=20&rft.epage=25&rft.pages=20-25&rft.issn=0022-3115&rft.eissn=1873-4820&rft.coden=JNUMAM&rft_id=info:doi/10.1016/j.jnucmat.2014.01.020&rft_dat=%3Cproquest_cross%3E1567065692%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=1567065692&rft_id=info:pmid/&rft_els_id=S0022311514000312&rfr_iscdi=true |