A reactive force-field for Zirconium and Hafnium Di-Boride
► Zirconium and Hafnium Di-boride are critical ultra-high temperature materials. ► Applications range from re-entry vehicles, hypersonic flights, etc. ► Finite temperature atomistics simulations are currently not possible. ► We develop interatomic potentials within the ReaxFF framework. ► This will...
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| Veröffentlicht in: | Computational materials science 2013-04, Vol.70, p.171-177 |
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| creator | Gouissem, Afif Fan, Wu van Duin, Adri C.T. Sharma, Pradeep |
| description | ► Zirconium and Hafnium Di-boride are critical ultra-high temperature materials. ► Applications range from re-entry vehicles, hypersonic flights, etc. ► Finite temperature atomistics simulations are currently not possible. ► We develop interatomic potentials within the ReaxFF framework. ► This will pave the way for also modeling chemical reactions.
Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework—thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures. |
| doi_str_mv | 10.1016/j.commatsci.2012.12.038 |
| format | Article |
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Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework—thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2012.12.038</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Chemical reactions ; Computer simulation ; Condensed matter: structure, mechanical and thermal properties ; Creep (materials) ; Crystal structure ; Elasticity, elastic constants ; Exact sciences and technology ; Hafnium ; High temperature materials ; Interatomic force-field ; Mathematical analysis ; Mechanical and acoustical properties of condensed matter ; Mechanical properties of solids ; Physics ; Quantum mechanics ; Zirconium</subject><ispartof>Computational materials science, 2013-04, Vol.70, p.171-177</ispartof><rights>2013 Elsevier B.V.</rights><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c411t-5aef4ff8846c76877002b8a1f251a4a36f376a164571d8458684e0952a55d4c93</citedby><cites>FETCH-LOGICAL-c411t-5aef4ff8846c76877002b8a1f251a4a36f376a164571d8458684e0952a55d4c93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.commatsci.2012.12.038$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,778,782,3539,27907,27908,45978</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27125780$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Gouissem, Afif</creatorcontrib><creatorcontrib>Fan, Wu</creatorcontrib><creatorcontrib>van Duin, Adri C.T.</creatorcontrib><creatorcontrib>Sharma, Pradeep</creatorcontrib><title>A reactive force-field for Zirconium and Hafnium Di-Boride</title><title>Computational materials science</title><description>► Zirconium and Hafnium Di-boride are critical ultra-high temperature materials. ► Applications range from re-entry vehicles, hypersonic flights, etc. ► Finite temperature atomistics simulations are currently not possible. ► We develop interatomic potentials within the ReaxFF framework. ► This will pave the way for also modeling chemical reactions.
Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework—thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.</description><subject>Chemical reactions</subject><subject>Computer simulation</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Creep (materials)</subject><subject>Crystal structure</subject><subject>Elasticity, elastic constants</subject><subject>Exact sciences and technology</subject><subject>Hafnium</subject><subject>High temperature materials</subject><subject>Interatomic force-field</subject><subject>Mathematical analysis</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mechanical properties of solids</subject><subject>Physics</subject><subject>Quantum mechanics</subject><subject>Zirconium</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LAzEQhoMoWKu_wb0IXnZNsvlab7V-VCh40YuXELMTSNnd1GRb8N-bWum1MDBzeN4Z5kHomuCKYCLuVpUNfW_GZH1FMaFVLlyrEzQhSjYlVpicogluqCwx5eIcXaS0wjnZKDpB97MigrGj30LhQrRQOg9du5uLTx9tGPymL8zQFgvj_uZHXz6E6Fu4RGfOdAmu_vsUfTw_vc8X5fLt5XU-W5aWETKW3IBjzinFhJVCSYkx_VKGOMqJYaYWrpbCEMG4JK1iXAnFADecGs5bZpt6im73e9cxfG8gjbr3yULXmQHCJun8Ca2xbCg9jtaSCq4aLjMq96iNIaUITq-j70380QTrnVi90gexeidW58pic_Lm_4hJ1nQumsH6dIhTSSiXCmdutucgy9l6iDpvgsFC6yPYUbfBH731C9vsj8U</recordid><startdate>20130401</startdate><enddate>20130401</enddate><creator>Gouissem, Afif</creator><creator>Fan, Wu</creator><creator>van Duin, Adri C.T.</creator><creator>Sharma, Pradeep</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20130401</creationdate><title>A reactive force-field for Zirconium and Hafnium Di-Boride</title><author>Gouissem, Afif ; Fan, Wu ; van Duin, Adri C.T. ; Sharma, Pradeep</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c411t-5aef4ff8846c76877002b8a1f251a4a36f376a164571d8458684e0952a55d4c93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Chemical reactions</topic><topic>Computer simulation</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Creep (materials)</topic><topic>Crystal structure</topic><topic>Elasticity, elastic constants</topic><topic>Exact sciences and technology</topic><topic>Hafnium</topic><topic>High temperature materials</topic><topic>Interatomic force-field</topic><topic>Mathematical analysis</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Mechanical properties of solids</topic><topic>Physics</topic><topic>Quantum mechanics</topic><topic>Zirconium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gouissem, Afif</creatorcontrib><creatorcontrib>Fan, Wu</creatorcontrib><creatorcontrib>van Duin, Adri C.T.</creatorcontrib><creatorcontrib>Sharma, Pradeep</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gouissem, Afif</au><au>Fan, Wu</au><au>van Duin, Adri C.T.</au><au>Sharma, Pradeep</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A reactive force-field for Zirconium and Hafnium Di-Boride</atitle><jtitle>Computational materials science</jtitle><date>2013-04-01</date><risdate>2013</risdate><volume>70</volume><spage>171</spage><epage>177</epage><pages>171-177</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>► Zirconium and Hafnium Di-boride are critical ultra-high temperature materials. ► Applications range from re-entry vehicles, hypersonic flights, etc. ► Finite temperature atomistics simulations are currently not possible. ► We develop interatomic potentials within the ReaxFF framework. ► This will pave the way for also modeling chemical reactions.
Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework—thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2012.12.038</doi><tpages>7</tpages></addata></record> |
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| subjects | Chemical reactions Computer simulation Condensed matter: structure, mechanical and thermal properties Creep (materials) Crystal structure Elasticity, elastic constants Exact sciences and technology Hafnium High temperature materials Interatomic force-field Mathematical analysis Mechanical and acoustical properties of condensed matter Mechanical properties of solids Physics Quantum mechanics Zirconium |
| title | A reactive force-field for Zirconium and Hafnium Di-Boride |
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