Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions
► We perform MD simulation of UO2 nanocrystals melting (in range of 768–49152 ions). ► T(P) melting curves intersect zero near −20GPa and saturate near 25GPa. ► Reciprocal size dependences of nanocrystal melting point decrease nonlinearly. ► Linear and parabolic extrapolations to macroscopic values...
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| Veröffentlicht in: | Journal of nuclear materials 2012-08, Vol.427 (1-3), p.311-322 |
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| creator | Boyarchenkov, A.S. Potashnikov, S.I. Nekrasov, K.A. Kupryazhkin, A.Ya |
| description | ► We perform MD simulation of UO2 nanocrystals melting (in range of 768–49152 ions). ► T(P) melting curves intersect zero near −20GPa and saturate near 25GPa. ► Reciprocal size dependences of nanocrystal melting point decrease nonlinearly. ► Linear and parabolic extrapolations to macroscopic values are considered. ► Melting point and density jump are reproduced, but heat of fusion is underestimated.
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near −20GPa, saturated near 25GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768–49152 particles (volume range of 10–1000nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting. |
| doi_str_mv | 10.1016/j.jnucmat.2012.05.023 |
| format | Article |
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Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near −20GPa, saturated near 25GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768–49152 particles (volume range of 10–1000nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/j.jnucmat.2012.05.023</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Approximation ; Boundary conditions ; Density ; Mathematical analysis ; Melting ; Molecular dynamics ; Nanocrystals ; Simulation</subject><ispartof>Journal of nuclear materials, 2012-08, Vol.427 (1-3), p.311-322</ispartof><rights>2012 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c418t-3dfbd1299671a31fe8054b0415484742643fab88a48807e635ac81c270f4720e3</citedby><cites>FETCH-LOGICAL-c418t-3dfbd1299671a31fe8054b0415484742643fab88a48807e635ac81c270f4720e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jnucmat.2012.05.023$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Boyarchenkov, A.S.</creatorcontrib><creatorcontrib>Potashnikov, S.I.</creatorcontrib><creatorcontrib>Nekrasov, K.A.</creatorcontrib><creatorcontrib>Kupryazhkin, A.Ya</creatorcontrib><title>Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions</title><title>Journal of nuclear materials</title><description>► We perform MD simulation of UO2 nanocrystals melting (in range of 768–49152 ions). ► T(P) melting curves intersect zero near −20GPa and saturate near 25GPa. ► Reciprocal size dependences of nanocrystal melting point decrease nonlinearly. ► Linear and parabolic extrapolations to macroscopic values are considered. ► Melting point and density jump are reproduced, but heat of fusion is underestimated.
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near −20GPa, saturated near 25GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768–49152 particles (volume range of 10–1000nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting.</description><subject>Approximation</subject><subject>Boundary conditions</subject><subject>Density</subject><subject>Mathematical analysis</subject><subject>Melting</subject><subject>Molecular dynamics</subject><subject>Nanocrystals</subject><subject>Simulation</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqFkctq5DAQRcWQwHQenzCgZTZ2Si9bXg0h5DGQIZtkLdRSeVBjSz2SHei_j5rOPquCqnMvFIeQXwxaBqy73bW7uLrZLi0HxltQLXDxg2yY7kUjNYczsgHgvBGMqZ_kopQdAKgB1IaEv2lCt042U3-Idg6u0BLmulhCijSN9P2V02hjcvlQFjsVOuO0hPiPrtFjpqGkyqKnNnq6xxySD45uU73afKAuRR-OVeWKnI81jtdf85K8Pz683T83L69Pf-7vXhonmV4a4cetZ3wYup5ZwUbUoOQWJFNSy17yTorRbrW2UmvosRPKOs0c72GUPQcUl-Tm1LvP6f-KZTFzKA6nyUZMazFMCRgGyeXwPQqacyb6TldUnVCXUykZR7PPYa4fVsgcLZid-bJgjhYMKFMt1NzvUw7ryx8BsykuYHToQ0a3GJ_CNw2fznuTuQ</recordid><startdate>201208</startdate><enddate>201208</enddate><creator>Boyarchenkov, A.S.</creator><creator>Potashnikov, S.I.</creator><creator>Nekrasov, K.A.</creator><creator>Kupryazhkin, A.Ya</creator><general>Elsevier B.V</general><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><scope>7SC</scope><scope>JQ2</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>201208</creationdate><title>Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions</title><author>Boyarchenkov, A.S. ; Potashnikov, S.I. ; Nekrasov, K.A. ; Kupryazhkin, A.Ya</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c418t-3dfbd1299671a31fe8054b0415484742643fab88a48807e635ac81c270f4720e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Approximation</topic><topic>Boundary conditions</topic><topic>Density</topic><topic>Mathematical analysis</topic><topic>Melting</topic><topic>Molecular dynamics</topic><topic>Nanocrystals</topic><topic>Simulation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Boyarchenkov, A.S.</creatorcontrib><creatorcontrib>Potashnikov, S.I.</creatorcontrib><creatorcontrib>Nekrasov, K.A.</creatorcontrib><creatorcontrib>Kupryazhkin, A.Ya</creatorcontrib><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><collection>Computer and Information Systems Abstracts</collection><collection>ProQuest Computer Science Collection</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Boyarchenkov, A.S.</au><au>Potashnikov, S.I.</au><au>Nekrasov, K.A.</au><au>Kupryazhkin, A.Ya</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions</atitle><jtitle>Journal of nuclear materials</jtitle><date>2012-08</date><risdate>2012</risdate><volume>427</volume><issue>1-3</issue><spage>311</spage><epage>322</epage><pages>311-322</pages><issn>0022-3115</issn><eissn>1873-4820</eissn><abstract>► We perform MD simulation of UO2 nanocrystals melting (in range of 768–49152 ions). ► T(P) melting curves intersect zero near −20GPa and saturate near 25GPa. ► Reciprocal size dependences of nanocrystal melting point decrease nonlinearly. ► Linear and parabolic extrapolations to macroscopic values are considered. ► Melting point and density jump are reproduced, but heat of fusion is underestimated.
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near −20GPa, saturated near 25GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768–49152 particles (volume range of 10–1000nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.jnucmat.2012.05.023</doi><tpages>12</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Approximation Boundary conditions Density Mathematical analysis Melting Molecular dynamics Nanocrystals Simulation |
| title | Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions |
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