Phase diagram of silicon from atomistic simulations

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Detalles Bibliográficos
Autores: Kaczmarski, Marcin, Bedoya-Martinez, O. Natalia, Hernández, Eduardo R.
Tipo de recurso: artículo
Fecha de publicación:2005
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/2964
Acceso en línea:http://hdl.handle.net/10261/2964
Access Level:acceso abierto
Palabra clave:Atomistic simulations
Phase diagrams of materials
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spelling Phase diagram of silicon from atomistic simulationsKaczmarski, MarcinBedoya-Martinez, O. NataliaHernández, Eduardo R.Atomistic simulationsPhase diagrams of materialshttp://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=PRLTAO&smode=strresults&sort=rel&maxdisp=25&threshold=0&allprl=1&pjournals=PRLTAO&pyears=aps2000s&possible1zone=multi&bool1=and&possible2=Kaczmarski&possible2zone=author&OUTLOG=NO&articlecategory=apsAllarticles&viewabs=PRLTAO&key=DISPLAY&docID=1&page=1&chapter=0In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from $-5$ to 20~GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond, liquid, $\beta$-Sn and $\mbox{Si}_{34}$ clathrate phases are reported. We have employed efficient simulation techniques to calculate free energies and to numerically integrate the Clausius-Clapeyron equation, combined with a tight binding model capable of an accuracy comparable to that of first-principles methods. The resulting phase diagram agrees well with the available experimental data.The use of computer facilities at $C^4$ (Centre de Computaci\`{o} i Comunicaci\`{o} de Catalunya), CESGA (CEntro de Supercomputaci\'{o}n de GAlicia), ICM (Interdisciplinary Center for Mathematical and Computer Modeling, Warsaw University), and TASK (Academic Computer Center, Gdansk) is gratefully acknowledged. This work has been funded by the Spanish Ministry of Science and Education (MEC) under project BFM2003-03372-C03.Peer reviewedAmerican Physical Society200820082005info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501120810 bytesapplication/pdfhttp://hdl.handle.net/10261/2964reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglésinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/29642026-05-22T06:33:51Z
dc.title.none.fl_str_mv Phase diagram of silicon from atomistic simulations
title Phase diagram of silicon from atomistic simulations
spellingShingle Phase diagram of silicon from atomistic simulations
Kaczmarski, Marcin
Atomistic simulations
Phase diagrams of materials
title_short Phase diagram of silicon from atomistic simulations
title_full Phase diagram of silicon from atomistic simulations
title_fullStr Phase diagram of silicon from atomistic simulations
title_full_unstemmed Phase diagram of silicon from atomistic simulations
title_sort Phase diagram of silicon from atomistic simulations
dc.creator.none.fl_str_mv Kaczmarski, Marcin
Bedoya-Martinez, O. Natalia
Hernández, Eduardo R.
author Kaczmarski, Marcin
author_facet Kaczmarski, Marcin
Bedoya-Martinez, O. Natalia
Hernández, Eduardo R.
author_role author
author2 Bedoya-Martinez, O. Natalia
Hernández, Eduardo R.
author2_role author
author
dc.subject.none.fl_str_mv Atomistic simulations
Phase diagrams of materials
topic Atomistic simulations
Phase diagrams of materials
description http://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=PRLTAO&smode=strresults&sort=rel&maxdisp=25&threshold=0&allprl=1&pjournals=PRLTAO&pyears=aps2000s&possible1zone=multi&bool1=and&possible2=Kaczmarski&possible2zone=author&OUTLOG=NO&articlecategory=apsAllarticles&viewabs=PRLTAO&key=DISPLAY&docID=1&page=1&chapter=0
publishDate 2005
dc.date.none.fl_str_mv 2005
2008
2008
dc.type.none.fl_str_mv info:eu-repo/semantics/article
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format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/2964
url http://hdl.handle.net/10261/2964
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 120810 bytes
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
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