First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

Detalhes bibliográficos
Autor(a) principal: Perottoni, Claudio Antonio
Data de Publicação: 2002
Outros Autores: Jornada, Joao Alziro Herz da
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/103930
Resumo: In this paper we present results obtained from first-principles calculations concerning the crystal structure and elastic properties of a three-dimensional-polymerized fullerite. The orthorhombic structure we studied was first proposed on the basis of an x-ray-diffraction analysis of samples quenched from high-pressure and high-temperature conditions. The single-crystal bulk modulus for the optimized structure is 302 GPa, and Hill’s average shear modulus for the polycrystalline aggregate is 301 GPa. Our results indicate that this orthorhombic fullerite should be hard, but not harder than diamond (a Knoop hardness of about 30 GPa), with a fracture toughness probably higher than that for diamond.
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spelling Perottoni, Claudio AntonioJornada, Joao Alziro Herz da2014-09-30T02:12:36Z20021098-0121http://hdl.handle.net/10183/103930000318042In this paper we present results obtained from first-principles calculations concerning the crystal structure and elastic properties of a three-dimensional-polymerized fullerite. The orthorhombic structure we studied was first proposed on the basis of an x-ray-diffraction analysis of samples quenched from high-pressure and high-temperature conditions. The single-crystal bulk modulus for the optimized structure is 302 GPa, and Hill’s average shear modulus for the polycrystalline aggregate is 301 GPa. Our results indicate that this orthorhombic fullerite should be hard, but not harder than diamond (a Knoop hardness of about 30 GPa), with a fracture toughness probably higher than that for diamond.application/pdfengPhysical review. B, Condensed matter and materials physics. Woodbury. Vol. 65, no. 22 (June 2002), 224208 6p.Cálculos de primeiros princípiosMódulos elásticosFulerenosDurezaMódulo de cisalhamentoDifração de raios XFirst-principles calculation of the structure and elastic properties of a 3D-polymerized fulleriteEstrangeiroinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSORIGINAL000318042.pdf000318042.pdfTexto completo (inglês)application/pdf270160http://www.lume.ufrgs.br/bitstream/10183/103930/1/000318042.pdf5542089128c8c3c3d1aa6be5aabbb35aMD51TEXT000318042.pdf.txt000318042.pdf.txtExtracted Texttext/plain31789http://www.lume.ufrgs.br/bitstream/10183/103930/2/000318042.pdf.txt3160e32fd59e209beaf22ac99d0a2923MD52THUMBNAIL000318042.pdf.jpg000318042.pdf.jpgGenerated Thumbnailimage/jpeg1992http://www.lume.ufrgs.br/bitstream/10183/103930/3/000318042.pdf.jpgb7a3cae27ea38bb9c917024f17579901MD5310183/1039302018-10-08 08:38:51.571oai:www.lume.ufrgs.br:10183/103930Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2018-10-08T11:38:51Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
title First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
spellingShingle First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
Perottoni, Claudio Antonio
Cálculos de primeiros princípios
Módulos elásticos
Fulerenos
Dureza
Módulo de cisalhamento
Difração de raios X
title_short First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
title_full First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
title_fullStr First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
title_full_unstemmed First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
title_sort First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite
author Perottoni, Claudio Antonio
author_facet Perottoni, Claudio Antonio
Jornada, Joao Alziro Herz da
author_role author
author2 Jornada, Joao Alziro Herz da
author2_role author
dc.contributor.author.fl_str_mv Perottoni, Claudio Antonio
Jornada, Joao Alziro Herz da
dc.subject.por.fl_str_mv Cálculos de primeiros princípios
Módulos elásticos
Fulerenos
Dureza
Módulo de cisalhamento
Difração de raios X
topic Cálculos de primeiros princípios
Módulos elásticos
Fulerenos
Dureza
Módulo de cisalhamento
Difração de raios X
description In this paper we present results obtained from first-principles calculations concerning the crystal structure and elastic properties of a three-dimensional-polymerized fullerite. The orthorhombic structure we studied was first proposed on the basis of an x-ray-diffraction analysis of samples quenched from high-pressure and high-temperature conditions. The single-crystal bulk modulus for the optimized structure is 302 GPa, and Hill’s average shear modulus for the polycrystalline aggregate is 301 GPa. Our results indicate that this orthorhombic fullerite should be hard, but not harder than diamond (a Knoop hardness of about 30 GPa), with a fracture toughness probably higher than that for diamond.
publishDate 2002
dc.date.issued.fl_str_mv 2002
dc.date.accessioned.fl_str_mv 2014-09-30T02:12:36Z
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/103930
dc.identifier.issn.pt_BR.fl_str_mv 1098-0121
dc.identifier.nrb.pt_BR.fl_str_mv 000318042
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url http://hdl.handle.net/10183/103930
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartof.pt_BR.fl_str_mv Physical review. B, Condensed matter and materials physics. Woodbury. Vol. 65, no. 22 (June 2002), 224208 6p.
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