Loading…
Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression
We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock...
Saved in:
| Published in: | The Journal of chemical physics 2008-05, Vol.128 (18), p.184701-184701-6 |
|---|---|
| Main Authors: | , , , , , , |
| Format: | Article |
| Language: | |
| Citations: | Items that this one cites |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | |
|---|---|
| cites | cdi_FETCH-scitation_primary_10_1063_1_2913201Ultrafast_transforma3 |
| container_end_page | 184701-6 |
| container_issue | 18 |
| container_start_page | 184701 |
| container_title | The Journal of chemical physics |
| container_volume | 128 |
| creator | Mundy, Christopher J. Curioni, Alessandro Goldman, Nir Will Kuo, I.-F. Reed, Evan J. Fried, Laurence E. Ianuzzi, Marcella |
| description | We report herein
ab initio
molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of
12
km
∕
s
(longitudinal
stress
>
130
GPa
), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond. |
| doi_str_mv | 10.1063/1.2913201 |
| format | article |
| fullrecord | <record><control><sourceid>scitation</sourceid><recordid>TN_cdi_scitation_primary_10_1063_1_2913201Ultrafast_transforma</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>scitation_primary_10_1063_1_2913201Ultrafast_transforma</sourcerecordid><originalsourceid>FETCH-scitation_primary_10_1063_1_2913201Ultrafast_transforma3</originalsourceid><addsrcrecordid>eNqlj0FuwjAQRa0KJEJhwQ3mAoGZpEqaLipVCNQDtGvLjeNimtiRxyy4PQEh6J7V33y9_74QC8IlYZGvaJlVlGdITyIhfK3SsqhwJBLEjNKqwGIipsx7RKQye0mE-W5jUEZxhCEdGx86Fa134A38BtXvbGwgetBWdd7pN_hwoH7AOju0gONBH_83D043AXjn6z-ofdeHhnmgzcTYqJab-TWfxft287X-TLm28bIn-2A7FY6SUJ6fSJLXJzdDeTfMHwacABFSYMw</addsrcrecordid><sourcetype>Publisher</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression</title><source>American Institute of Physics (AIP) Publications</source><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><creator>Mundy, Christopher J. ; Curioni, Alessandro ; Goldman, Nir ; Will Kuo, I.-F. ; Reed, Evan J. ; Fried, Laurence E. ; Ianuzzi, Marcella</creator><creatorcontrib>Mundy, Christopher J. ; Curioni, Alessandro ; Goldman, Nir ; Will Kuo, I.-F. ; Reed, Evan J. ; Fried, Laurence E. ; Ianuzzi, Marcella</creatorcontrib><description>We report herein
ab initio
molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of
12
km
∕
s
(longitudinal
stress
>
130
GPa
), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2913201</identifier><identifier>CODEN: JCPSA6</identifier><publisher>American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2008-05, Vol.128 (18), p.184701-184701-6</ispartof><rights>2008 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-scitation_primary_10_1063_1_2913201Ultrafast_transforma3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,778,780,791,27901,27902</link.rule.ids></links><search><creatorcontrib>Mundy, Christopher J.</creatorcontrib><creatorcontrib>Curioni, Alessandro</creatorcontrib><creatorcontrib>Goldman, Nir</creatorcontrib><creatorcontrib>Will Kuo, I.-F.</creatorcontrib><creatorcontrib>Reed, Evan J.</creatorcontrib><creatorcontrib>Fried, Laurence E.</creatorcontrib><creatorcontrib>Ianuzzi, Marcella</creatorcontrib><title>Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression</title><title>The Journal of chemical physics</title><description>We report herein
ab initio
molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of
12
km
∕
s
(longitudinal
stress
>
130
GPa
), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><sourceid/><recordid>eNqlj0FuwjAQRa0KJEJhwQ3mAoGZpEqaLipVCNQDtGvLjeNimtiRxyy4PQEh6J7V33y9_74QC8IlYZGvaJlVlGdITyIhfK3SsqhwJBLEjNKqwGIipsx7RKQye0mE-W5jUEZxhCEdGx86Fa134A38BtXvbGwgetBWdd7pN_hwoH7AOju0gONBH_83D043AXjn6z-ofdeHhnmgzcTYqJab-TWfxft287X-TLm28bIn-2A7FY6SUJ6fSJLXJzdDeTfMHwacABFSYMw</recordid><startdate>20080508</startdate><enddate>20080508</enddate><creator>Mundy, Christopher J.</creator><creator>Curioni, Alessandro</creator><creator>Goldman, Nir</creator><creator>Will Kuo, I.-F.</creator><creator>Reed, Evan J.</creator><creator>Fried, Laurence E.</creator><creator>Ianuzzi, Marcella</creator><general>American Institute of Physics</general><scope/></search><sort><creationdate>20080508</creationdate><title>Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression</title><author>Mundy, Christopher J. ; Curioni, Alessandro ; Goldman, Nir ; Will Kuo, I.-F. ; Reed, Evan J. ; Fried, Laurence E. ; Ianuzzi, Marcella</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-scitation_primary_10_1063_1_2913201Ultrafast_transforma3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><creationdate>2008</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mundy, Christopher J.</creatorcontrib><creatorcontrib>Curioni, Alessandro</creatorcontrib><creatorcontrib>Goldman, Nir</creatorcontrib><creatorcontrib>Will Kuo, I.-F.</creatorcontrib><creatorcontrib>Reed, Evan J.</creatorcontrib><creatorcontrib>Fried, Laurence E.</creatorcontrib><creatorcontrib>Ianuzzi, Marcella</creatorcontrib><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mundy, Christopher J.</au><au>Curioni, Alessandro</au><au>Goldman, Nir</au><au>Will Kuo, I.-F.</au><au>Reed, Evan J.</au><au>Fried, Laurence E.</au><au>Ianuzzi, Marcella</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression</atitle><jtitle>The Journal of chemical physics</jtitle><date>2008-05-08</date><risdate>2008</risdate><volume>128</volume><issue>18</issue><spage>184701</spage><epage>184701-6</epage><pages>184701-184701-6</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We report herein
ab initio
molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of
12
km
∕
s
(longitudinal
stress
>
130
GPa
), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.</abstract><pub>American Institute of Physics</pub><doi>10.1063/1.2913201</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2008-05, Vol.128 (18), p.184701-184701-6 |
| issn | 0021-9606 1089-7690 |
| language | |
| recordid | cdi_scitation_primary_10_1063_1_2913201Ultrafast_transforma |
| source | American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list) |
| title | Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-11T01%3A11%3A47IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-scitation&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Ultrafast%20transformation%20of%20graphite%20to%20diamond:%20An%20ab%20initio%20studyof%20graphite%20under%20shock%20compression&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Mundy,%20Christopher%20J.&rft.date=2008-05-08&rft.volume=128&rft.issue=18&rft.spage=184701&rft.epage=184701-6&rft.pages=184701-184701-6&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.2913201&rft_dat=%3Cscitation%3Escitation_primary_10_1063_1_2913201Ultrafast_transforma%3C/scitation%3E%3Cgrp_id%3Ecdi_FETCH-scitation_primary_10_1063_1_2913201Ultrafast_transforma3%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 |