Molecular dynamics simulations of nanocarbons at high pressure and temperature
A molecular dynamics study of carbon nanoparticles (980 and 10,034 atoms) under high temperature (1000–7000 K) and high pressure (2–45 GPa) has been made using the reactive LCBOPII potential. The most stable structure of the small cluster is onion-like (encapsulated fullerenic) on the whole pressure...
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| Veröffentlicht in: | Carbon (New York) 2009-12, Vol.47 (15), p.3392-3402 |
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| container_title | Carbon (New York) |
| container_volume | 47 |
| creator | Chevrot, G. Bourasseau, E. Pineau, N. Maillet, J.-B. |
| description | A molecular dynamics study of carbon nanoparticles (980 and 10,034 atoms) under high temperature (1000–7000
K) and high pressure (2–45
GPa) has been made using the reactive LCBOPII potential. The most stable structure of the small cluster is onion-like (encapsulated fullerenic) on the whole pressure range, whereas a transition from onion-like to nanodiamond is observed for the big cluster as pressure increases from 2 to 45
GPa. The melting mechanism depends on the structure, initiated in the core in the case of an onion cluster and at the surface for the nanodiamond. A schematic phase diagram is proposed, that takes into account the finite size effects. |
| doi_str_mv | 10.1016/j.carbon.2009.06.061 |
| format | Article |
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K) and high pressure (2–45
GPa) has been made using the reactive LCBOPII potential. The most stable structure of the small cluster is onion-like (encapsulated fullerenic) on the whole pressure range, whereas a transition from onion-like to nanodiamond is observed for the big cluster as pressure increases from 2 to 45
GPa. The melting mechanism depends on the structure, initiated in the core in the case of an onion cluster and at the surface for the nanodiamond. A schematic phase diagram is proposed, that takes into account the finite size effects.</description><subject>Chemistry</subject><subject>Colloidal state and disperse state</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Exact sciences and technology</subject><subject>Fullerenes and related materials; diamonds, graphite</subject><subject>General and physical chemistry</subject><subject>Materials science</subject><subject>Physical and chemical studies. Granulometry. Electrokinetic phenomena</subject><subject>Physics</subject><subject>Specific materials</subject><issn>0008-6223</issn><issn>1873-3891</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp9kE9rHDEMxU1IIZu036AHX9LbbP1n1mNfAiUkbSFtL8nZaD2arJcZe2vNFvbbx2FCjoUHQuKnJ54Y-yzFWgppvu7XAco2p7USwq2FqZJnbCVtpxttnTxnKyGEbYxS-oJdEu1r21rZrtjvX3nEcByh8P6UYIqBOMWpDuaYE_E88AQpL_7EYea7-Lzjh4JEx4IcUs9nnA5YYK79R_ZhgJHw01u9Yk_3d4-3P5qHP99_3n57aII23dxYN7S2k5tWbTutgul7o4UWAYwCYTegtw6NcwgaNq0Vg3O9NKKXatDGotjoK_Zl8T2U_PeINPspUsBxhIT5SF5Xe9cpXcF2AUPJRAUHfyhxgnLyUvjX5_m9X8L51-d5YapkXbt-8wcKMA4FUoj0vqsqa2qAyt0sHNaw_yIWTyFiCtjHgmH2fY7_P_QCB2GHFA</recordid><startdate>20091201</startdate><enddate>20091201</enddate><creator>Chevrot, G.</creator><creator>Bourasseau, E.</creator><creator>Pineau, N.</creator><creator>Maillet, J.-B.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20091201</creationdate><title>Molecular dynamics simulations of nanocarbons at high pressure and temperature</title><author>Chevrot, G. ; Bourasseau, E. ; Pineau, N. ; Maillet, J.-B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c367t-89f4871542b732c6dd63030ca62a085a3b9e699ea3a5480f99d160d12f368e053</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Chemistry</topic><topic>Colloidal state and disperse state</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Exact sciences and technology</topic><topic>Fullerenes and related materials; diamonds, graphite</topic><topic>General and physical chemistry</topic><topic>Materials science</topic><topic>Physical and chemical studies. Granulometry. Electrokinetic phenomena</topic><topic>Physics</topic><topic>Specific materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chevrot, G.</creatorcontrib><creatorcontrib>Bourasseau, E.</creatorcontrib><creatorcontrib>Pineau, N.</creatorcontrib><creatorcontrib>Maillet, J.-B.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Carbon (New York)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chevrot, G.</au><au>Bourasseau, E.</au><au>Pineau, N.</au><au>Maillet, J.-B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular dynamics simulations of nanocarbons at high pressure and temperature</atitle><jtitle>Carbon (New York)</jtitle><date>2009-12-01</date><risdate>2009</risdate><volume>47</volume><issue>15</issue><spage>3392</spage><epage>3402</epage><pages>3392-3402</pages><issn>0008-6223</issn><eissn>1873-3891</eissn><coden>CRBNAH</coden><abstract>A molecular dynamics study of carbon nanoparticles (980 and 10,034 atoms) under high temperature (1000–7000
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Chemistry Colloidal state and disperse state Cross-disciplinary physics: materials science rheology Exact sciences and technology Fullerenes and related materials diamonds, graphite General and physical chemistry Materials science Physical and chemical studies. Granulometry. Electrokinetic phenomena Physics Specific materials |
| title | Molecular dynamics simulations of nanocarbons at high pressure and temperature |
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