An ab initio study on the transition paths from graphite to diamond under pressure
We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase transition from graphite to cubic diamond, we analyze in detail how the π bonds transit to the σ bonds in an electronic structure. Meanwhile, a new tr...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2013-04, Vol.25 (14), p.145402-145402 |
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| container_end_page | 145402 |
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| container_issue | 14 |
| container_start_page | 145402 |
| container_title | Journal of physics. Condensed matter |
| container_volume | 25 |
| creator | Dong, Xiao Zhou, Xiang-Feng Qian, Guang-Rui Zhao, Zhisheng Tian, Yongjun Wang, Hui-Tian |
| description | We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase transition from graphite to cubic diamond, we analyze in detail how the π bonds transit to the σ bonds in an electronic structure. Meanwhile, a new transition path with a lower energy barrier for the transformation from graphite to hexagonal diamond is discovered. The path has its own peculiar sp2-sp3 bonding configurations, serving as a transition state. Further calculation suggests that the sp2-sp3 transition state represents an expected general phenomenon for cold-compressed graphite. |
| doi_str_mv | 10.1088/0953-8984/25/14/145402 |
| format | Article |
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Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase transition from graphite to cubic diamond, we analyze in detail how the π bonds transit to the σ bonds in an electronic structure. Meanwhile, a new transition path with a lower energy barrier for the transformation from graphite to hexagonal diamond is discovered. The path has its own peculiar sp2-sp3 bonding configurations, serving as a transition state. Further calculation suggests that the sp2-sp3 transition state represents an expected general phenomenon for cold-compressed graphite.</description><subject>Bonding</subject><subject>Condensed matter</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Diamonds</subject><subject>Electronic structure</subject><subject>Equations of state, phase equilibria, and phase transitions</subject><subject>Exact sciences and technology</subject><subject>Graphite</subject><subject>Mathematical analysis</subject><subject>Phase transformations</subject><subject>Physics</subject><subject>Solid-solid transitions</subject><subject>Specific phase transitions</subject><subject>Transformations</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNqFkEtLxDAQgIMouj7-guQieKmbZ5MeRXzBgiAK3kLaTN3INqlJe_Df27KrHoWBgZlvHnwInVNyRYnWS1JJXuhKiyWTSyqmkIKwPbSgvKRFKfTbPlr8QkfoOOcPQojQXByiI8aF0lSXC_R8HbCtsQ9-8BHnYXRfOAY8rAEPyYY8lwPu7bDOuE2xw-_J9ms_TO2InbddDA6PwUHCfYKcxwSn6KC1mwxnu3yCXu9uX24eitXT_ePN9apopi-GoqobxRk0mgqnoIWWtE6RqnaNZLatqQXJuHUEBOOloqC45Ap0LSppOXc1P0GX2719ip8j5MF0Pjew2dgAccyGlqziUlZa_Y9yWnKlqCATWm7RJsWcE7SmT76z6ctQYmb1ZrZqZquGSUOF2aqfBs93N8a6A_c79uN6Ai52gM2N3bST3sbnP04xqng5c2zL-dibjzimMFn87_o33xua4g</recordid><startdate>20130410</startdate><enddate>20130410</enddate><creator>Dong, Xiao</creator><creator>Zhou, Xiang-Feng</creator><creator>Qian, Guang-Rui</creator><creator>Zhao, Zhisheng</creator><creator>Tian, Yongjun</creator><creator>Wang, Hui-Tian</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20130410</creationdate><title>An ab initio study on the transition paths from graphite to diamond under pressure</title><author>Dong, Xiao ; Zhou, Xiang-Feng ; Qian, Guang-Rui ; Zhao, Zhisheng ; Tian, Yongjun ; Wang, Hui-Tian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c483t-9bc732ec814d7efef0fd709bdc52afb1ae523ad0e423671e73537e8b495a33db3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Bonding</topic><topic>Condensed matter</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Diamonds</topic><topic>Electronic structure</topic><topic>Equations of state, phase equilibria, and phase transitions</topic><topic>Exact sciences and technology</topic><topic>Graphite</topic><topic>Mathematical analysis</topic><topic>Phase transformations</topic><topic>Physics</topic><topic>Solid-solid transitions</topic><topic>Specific phase transitions</topic><topic>Transformations</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dong, Xiao</creatorcontrib><creatorcontrib>Zhou, Xiang-Feng</creatorcontrib><creatorcontrib>Qian, Guang-Rui</creatorcontrib><creatorcontrib>Zhao, Zhisheng</creatorcontrib><creatorcontrib>Tian, Yongjun</creatorcontrib><creatorcontrib>Wang, Hui-Tian</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dong, Xiao</au><au>Zhou, Xiang-Feng</au><au>Qian, Guang-Rui</au><au>Zhao, Zhisheng</au><au>Tian, Yongjun</au><au>Wang, Hui-Tian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>An ab initio study on the transition paths from graphite to diamond under pressure</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2013-04-10</date><risdate>2013</risdate><volume>25</volume><issue>14</issue><spage>145402</spage><epage>145402</epage><pages>145402-145402</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. 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| subjects | Bonding Condensed matter Condensed matter: structure, mechanical and thermal properties Diamonds Electronic structure Equations of state, phase equilibria, and phase transitions Exact sciences and technology Graphite Mathematical analysis Phase transformations Physics Solid-solid transitions Specific phase transitions Transformations |
| title | An ab initio study on the transition paths from graphite to diamond under pressure |
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