Loading…
Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad
[Display omitted] We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities...
Saved in:
| Published in: | Computational materials science 2018-06, Vol.148 (C), p.231-241 |
|---|---|
| Main Authors: | , , , , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713 |
| container_end_page | 241 |
| container_issue | C |
| container_start_page | 231 |
| container_title | Computational materials science |
| container_volume | 148 |
| creator | Phillpot, Simon R. Antony, Andrew C. Shi, Linyuan Fullarton, Michele L. Liang, Tao Sinnott, Susan B. Zhang, Yongfeng Biner, S. Bulent |
| description | [Display omitted]
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system. |
| doi_str_mv | 10.1016/j.commatsci.2018.02.041 |
| format | article |
| fullrecord | <record><control><sourceid>elsevier_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_1477425</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0927025618301307</els_id><sourcerecordid>S0927025618301307</sourcerecordid><originalsourceid>FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713</originalsourceid><addsrcrecordid>eNqFkDtPwzAUhS0EEuXxG7CYYEi4tpM4GduIl9SqS5ktxw_qKokrx0Uqv55ERaxMd_nOObofQncEUgKkeNqlynedjINyKQVSpkBTyMgZmpGSVwmUQM7RDCrKE6B5cYmuhmEHY7Iq6Qxt6q0Mnwav99F17ttovJL9ES-8PuKHer1aPOK9j6aPTrYDtj7gwXWHVkbne-wt7g-qNTJgezAtlr3GqpX6Bl3YETe3v_cafbw8b-q3ZLl-fa_ny0SxisQkLzQUANAwzvJSZ6WieQ6NgpxVjS2ZzZmhptHALK-o1rJUDEhW2KYBqjlh1-j-1OuH6MQoIBq1Vb7vjYqCZJxnNB8hfoJU8MMQjBX74DoZjoKAmAyKnfgzKCaDAqgYDY7J-Slpxh--nAnThOmV0S5MC9q7fzt-AAI3fRo</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad</title><source>ScienceDirect Freedom Collection</source><creator>Phillpot, Simon R. ; Antony, Andrew C. ; Shi, Linyuan ; Fullarton, Michele L. ; Liang, Tao ; Sinnott, Susan B. ; Zhang, Yongfeng ; Biner, S. Bulent</creator><creatorcontrib>Phillpot, Simon R. ; Antony, Andrew C. ; Shi, Linyuan ; Fullarton, Michele L. ; Liang, Tao ; Sinnott, Susan B. ; Zhang, Yongfeng ; Biner, S. Bulent ; Idaho National Lab. (INL), Idaho Falls, ID (United States)</creatorcontrib><description>[Display omitted]
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2018.02.041</identifier><language>eng</language><publisher>United States: Elsevier B.V</publisher><subject>Atomistic simulation ; Charge Optimized Many Body potential ; MATERIALS SCIENCE ; Molecular dynamics ; Molecular dynamics Simulation ; Nuclear fuel ; Nuclear materials ; UO2 ; Zircaloy</subject><ispartof>Computational materials science, 2018-06, Vol.148 (C), p.231-241</ispartof><rights>2018 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713</citedby><cites>FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1477425$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Phillpot, Simon R.</creatorcontrib><creatorcontrib>Antony, Andrew C.</creatorcontrib><creatorcontrib>Shi, Linyuan</creatorcontrib><creatorcontrib>Fullarton, Michele L.</creatorcontrib><creatorcontrib>Liang, Tao</creatorcontrib><creatorcontrib>Sinnott, Susan B.</creatorcontrib><creatorcontrib>Zhang, Yongfeng</creatorcontrib><creatorcontrib>Biner, S. Bulent</creatorcontrib><creatorcontrib>Idaho National Lab. (INL), Idaho Falls, ID (United States)</creatorcontrib><title>Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad</title><title>Computational materials science</title><description>[Display omitted]
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.</description><subject>Atomistic simulation</subject><subject>Charge Optimized Many Body potential</subject><subject>MATERIALS SCIENCE</subject><subject>Molecular dynamics</subject><subject>Molecular dynamics Simulation</subject><subject>Nuclear fuel</subject><subject>Nuclear materials</subject><subject>UO2</subject><subject>Zircaloy</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNqFkDtPwzAUhS0EEuXxG7CYYEi4tpM4GduIl9SqS5ktxw_qKokrx0Uqv55ERaxMd_nOObofQncEUgKkeNqlynedjINyKQVSpkBTyMgZmpGSVwmUQM7RDCrKE6B5cYmuhmEHY7Iq6Qxt6q0Mnwav99F17ttovJL9ES-8PuKHer1aPOK9j6aPTrYDtj7gwXWHVkbne-wt7g-qNTJgezAtlr3GqpX6Bl3YETe3v_cafbw8b-q3ZLl-fa_ny0SxisQkLzQUANAwzvJSZ6WieQ6NgpxVjS2ZzZmhptHALK-o1rJUDEhW2KYBqjlh1-j-1OuH6MQoIBq1Vb7vjYqCZJxnNB8hfoJU8MMQjBX74DoZjoKAmAyKnfgzKCaDAqgYDY7J-Slpxh--nAnThOmV0S5MC9q7fzt-AAI3fRo</recordid><startdate>20180601</startdate><enddate>20180601</enddate><creator>Phillpot, Simon R.</creator><creator>Antony, Andrew C.</creator><creator>Shi, Linyuan</creator><creator>Fullarton, Michele L.</creator><creator>Liang, Tao</creator><creator>Sinnott, Susan B.</creator><creator>Zhang, Yongfeng</creator><creator>Biner, S. Bulent</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20180601</creationdate><title>Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad</title><author>Phillpot, Simon R. ; Antony, Andrew C. ; Shi, Linyuan ; Fullarton, Michele L. ; Liang, Tao ; Sinnott, Susan B. ; Zhang, Yongfeng ; Biner, S. Bulent</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Atomistic simulation</topic><topic>Charge Optimized Many Body potential</topic><topic>MATERIALS SCIENCE</topic><topic>Molecular dynamics</topic><topic>Molecular dynamics Simulation</topic><topic>Nuclear fuel</topic><topic>Nuclear materials</topic><topic>UO2</topic><topic>Zircaloy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Phillpot, Simon R.</creatorcontrib><creatorcontrib>Antony, Andrew C.</creatorcontrib><creatorcontrib>Shi, Linyuan</creatorcontrib><creatorcontrib>Fullarton, Michele L.</creatorcontrib><creatorcontrib>Liang, Tao</creatorcontrib><creatorcontrib>Sinnott, Susan B.</creatorcontrib><creatorcontrib>Zhang, Yongfeng</creatorcontrib><creatorcontrib>Biner, S. Bulent</creatorcontrib><creatorcontrib>Idaho National Lab. (INL), Idaho Falls, ID (United States)</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Phillpot, Simon R.</au><au>Antony, Andrew C.</au><au>Shi, Linyuan</au><au>Fullarton, Michele L.</au><au>Liang, Tao</au><au>Sinnott, Susan B.</au><au>Zhang, Yongfeng</au><au>Biner, S. Bulent</au><aucorp>Idaho National Lab. (INL), Idaho Falls, ID (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad</atitle><jtitle>Computational materials science</jtitle><date>2018-06-01</date><risdate>2018</risdate><volume>148</volume><issue>C</issue><spage>231</spage><epage>241</epage><pages>231-241</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>[Display omitted]
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.</abstract><cop>United States</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2018.02.041</doi><tpages>11</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0927-0256 |
| ispartof | Computational materials science, 2018-06, Vol.148 (C), p.231-241 |
| issn | 0927-0256 1879-0801 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1477425 |
| source | ScienceDirect Freedom Collection |
| subjects | Atomistic simulation Charge Optimized Many Body potential MATERIALS SCIENCE Molecular dynamics Molecular dynamics Simulation Nuclear fuel Nuclear materials UO2 Zircaloy |
| title | Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T19%3A12%3A15IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-elsevier_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Charge%20Optimized%20Many%20Body%20(COMB)%20potentials%20for%20simulation%20of%20nuclear%20fuel%20and%20clad&rft.jtitle=Computational%20materials%20science&rft.au=Phillpot,%20Simon%20R.&rft.aucorp=Idaho%20National%20Lab.%20(INL),%20Idaho%20Falls,%20ID%20(United%20States)&rft.date=2018-06-01&rft.volume=148&rft.issue=C&rft.spage=231&rft.epage=241&rft.pages=231-241&rft.issn=0927-0256&rft.eissn=1879-0801&rft_id=info:doi/10.1016/j.commatsci.2018.02.041&rft_dat=%3Celsevier_osti_%3ES0927025618301307%3C/elsevier_osti_%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c391t-56d06000b37358d48c2550bc0539bf83f53e2ebd03f792dda8c30146fbb02d713%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |