Ab initio molecular dynamics study of liquid sodium and cesium up to critical point
Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient...
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| creator | Yuryev, Anatoly A. Ural Federal University, Vira st. 19, 620002, Yekaterinburg Gelchinski, Boris R. |
| description | Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature. |
| doi_str_mv | 10.1063/1.4928263 |
| format | Conference Proceeding |
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We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/1.4928263</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>CESIUM ; COMPUTERIZED SIMULATION ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; CORRELATION FUNCTIONS ; Critical point ; CRITICAL TEMPERATURE ; DENSITY ; Electron states ; LIQUID METALS ; Liquid sodium ; Molecular dynamics ; MOLECULAR DYNAMICS METHOD ; POTASSIUM ; SELF-DIFFUSION ; SODIUM ; SPECIFIC HEAT</subject><ispartof>AIP Conference Proceedings, 2015, Vol.1673 (1)</ispartof><rights>2015 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c251t-f5675f787eea50fecc631ee6713487dc7864e4c99abfbafb3731ec0a74c367713</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,309,310,314,780,784,789,790,885,23930,23931,25140,27924,27925</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22488749$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Yuryev, Anatoly A.</creatorcontrib><creatorcontrib>Ural Federal University, Vira st. 19, 620002, Yekaterinburg</creatorcontrib><creatorcontrib>Gelchinski, Boris R.</creatorcontrib><title>Ab initio molecular dynamics study of liquid sodium and cesium up to critical point</title><title>AIP Conference Proceedings</title><description>Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature.</description><subject>CESIUM</subject><subject>COMPUTERIZED SIMULATION</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>CORRELATION FUNCTIONS</subject><subject>Critical point</subject><subject>CRITICAL TEMPERATURE</subject><subject>DENSITY</subject><subject>Electron states</subject><subject>LIQUID METALS</subject><subject>Liquid sodium</subject><subject>Molecular dynamics</subject><subject>MOLECULAR DYNAMICS METHOD</subject><subject>POTASSIUM</subject><subject>SELF-DIFFUSION</subject><subject>SODIUM</subject><subject>SPECIFIC HEAT</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2015</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNpFjktLxDAYRYMoOI4u_AcB1x3zapIuh8EXDLhQwV1JvyaYoU06TbKYf29FwdW9cA-Hi9AtJRtKJL-nG9EwzSQ_Qyta17RSkspztCKkERUT_PMSXaV0IIQ1SukVett22AeffcRjHCyUwcy4PwUzekg45dKfcHR48Mfie5xi78uITegx2PRTy4RzxDAvBjADnqIP-RpdODMke_OXa_Tx-PC-e672r08vu-2-AlbTXLlaqtopraw1NXEWQHJqrVSUC616UFoKK6BpTOc64zqulhmIUQK4VAu1Rne_3piybxP4bOELYggWcsuY0FqJ5p-a5ngsNuX2EMsclmMto0xQojWV_BtZgV0w</recordid><startdate>20150817</startdate><enddate>20150817</enddate><creator>Yuryev, Anatoly A.</creator><creator>Ural Federal University, Vira st. 19, 620002, Yekaterinburg</creator><creator>Gelchinski, Boris R.</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>OTOTI</scope></search><sort><creationdate>20150817</creationdate><title>Ab initio molecular dynamics study of liquid sodium and cesium up to critical point</title><author>Yuryev, Anatoly A. ; Ural Federal University, Vira st. 19, 620002, Yekaterinburg ; Gelchinski, Boris R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c251t-f5675f787eea50fecc631ee6713487dc7864e4c99abfbafb3731ec0a74c367713</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2015</creationdate><topic>CESIUM</topic><topic>COMPUTERIZED SIMULATION</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>CORRELATION FUNCTIONS</topic><topic>Critical point</topic><topic>CRITICAL TEMPERATURE</topic><topic>DENSITY</topic><topic>Electron states</topic><topic>LIQUID METALS</topic><topic>Liquid sodium</topic><topic>Molecular dynamics</topic><topic>MOLECULAR DYNAMICS METHOD</topic><topic>POTASSIUM</topic><topic>SELF-DIFFUSION</topic><topic>SODIUM</topic><topic>SPECIFIC HEAT</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yuryev, Anatoly A.</creatorcontrib><creatorcontrib>Ural Federal University, Vira st. 19, 620002, Yekaterinburg</creatorcontrib><creatorcontrib>Gelchinski, Boris R.</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yuryev, Anatoly A.</au><au>Ural Federal University, Vira st. 19, 620002, Yekaterinburg</au><au>Gelchinski, Boris R.</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Ab initio molecular dynamics study of liquid sodium and cesium up to critical point</atitle><btitle>AIP Conference Proceedings</btitle><date>2015-08-17</date><risdate>2015</risdate><volume>1673</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><abstract>Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. 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| fulltext | fulltext |
| identifier | ISSN: 0094-243X |
| ispartof | AIP Conference Proceedings, 2015, Vol.1673 (1) |
| issn | 0094-243X 1551-7616 |
| language | eng |
| recordid | cdi_osti_scitechconnect_22488749 |
| source | AIP Journals Complete |
| subjects | CESIUM COMPUTERIZED SIMULATION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CORRELATION FUNCTIONS Critical point CRITICAL TEMPERATURE DENSITY Electron states LIQUID METALS Liquid sodium Molecular dynamics MOLECULAR DYNAMICS METHOD POTASSIUM SELF-DIFFUSION SODIUM SPECIFIC HEAT |
| title | Ab initio molecular dynamics study of liquid sodium and cesium up to critical point |
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