Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations

Detalhes bibliográficos
Autor(a) principal: Claverie, Jérôme [UNESP]
Data de Publicação: 2021
Outros Autores: Kamali-Bernard, Siham, Cordeiro, João Manuel Marques [UNESP], Bernard, Fabrice
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.cemconres.2020.106269
http://hdl.handle.net/11449/208133
Resumo: The two most common polymorphs in industrial alite, M1 and M3, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. The calculated homogenized elastic moduli and specific heat were found in good agreement with experimental measurements. A comparative analysis of spacial Youngs modulus reveal isotropic and anisotropic spacial distribution for M1 and M3 respectively. A more isotropic compressive strength is also reported for M1 when compared to M3 polymorph. Cleavage energies computation allowed to proposed equilibrium shapes for both polymorph, with significant differences. While the lowest cleavage energies were found along (100) and (001) for both polymorphs, the constructed M1 crystal possesses 3 independent facets, against seven for the M3 polymorph.
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spelling Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulationsCleavage energyCrystal shapeMechanical propertiesMolecular dynamicsThermal propertiesTricalcium silicateThe two most common polymorphs in industrial alite, M1 and M3, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. The calculated homogenized elastic moduli and specific heat were found in good agreement with experimental measurements. A comparative analysis of spacial Youngs modulus reveal isotropic and anisotropic spacial distribution for M1 and M3 respectively. A more isotropic compressive strength is also reported for M1 when compared to M3 polymorph. Cleavage energies computation allowed to proposed equilibrium shapes for both polymorph, with significant differences. While the lowest cleavage energies were found along (100) and (001) for both polymorphs, the constructed M1 crystal possesses 3 independent facets, against seven for the M3 polymorph.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Laboratory of Civil Engineering and Mechanical Engineering (LGCGM) INSA RennesDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)Department of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)CAPES: 88881.188619/2018-01INSA RennesUniversidade Estadual Paulista (Unesp)Claverie, Jérôme [UNESP]Kamali-Bernard, SihamCordeiro, João Manuel Marques [UNESP]Bernard, Fabrice2021-06-25T11:06:54Z2021-06-25T11:06:54Z2021-02-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.cemconres.2020.106269Cement and Concrete Research, v. 140.0008-8846http://hdl.handle.net/11449/20813310.1016/j.cemconres.2020.1062692-s2.0-85095916726Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengCement and Concrete Researchinfo:eu-repo/semantics/openAccess2024-07-10T14:07:57Zoai:repositorio.unesp.br:11449/208133Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:03:53.337599Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
title Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
spellingShingle Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
Claverie, Jérôme [UNESP]
Cleavage energy
Crystal shape
Mechanical properties
Molecular dynamics
Thermal properties
Tricalcium silicate
title_short Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
title_full Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
title_fullStr Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
title_full_unstemmed Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
title_sort Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
author Claverie, Jérôme [UNESP]
author_facet Claverie, Jérôme [UNESP]
Kamali-Bernard, Siham
Cordeiro, João Manuel Marques [UNESP]
Bernard, Fabrice
author_role author
author2 Kamali-Bernard, Siham
Cordeiro, João Manuel Marques [UNESP]
Bernard, Fabrice
author2_role author
author
author
dc.contributor.none.fl_str_mv INSA Rennes
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Claverie, Jérôme [UNESP]
Kamali-Bernard, Siham
Cordeiro, João Manuel Marques [UNESP]
Bernard, Fabrice
dc.subject.por.fl_str_mv Cleavage energy
Crystal shape
Mechanical properties
Molecular dynamics
Thermal properties
Tricalcium silicate
topic Cleavage energy
Crystal shape
Mechanical properties
Molecular dynamics
Thermal properties
Tricalcium silicate
description The two most common polymorphs in industrial alite, M1 and M3, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. The calculated homogenized elastic moduli and specific heat were found in good agreement with experimental measurements. A comparative analysis of spacial Youngs modulus reveal isotropic and anisotropic spacial distribution for M1 and M3 respectively. A more isotropic compressive strength is also reported for M1 when compared to M3 polymorph. Cleavage energies computation allowed to proposed equilibrium shapes for both polymorph, with significant differences. While the lowest cleavage energies were found along (100) and (001) for both polymorphs, the constructed M1 crystal possesses 3 independent facets, against seven for the M3 polymorph.
publishDate 2021
dc.date.none.fl_str_mv 2021-06-25T11:06:54Z
2021-06-25T11:06:54Z
2021-02-01
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1016/j.cemconres.2020.106269
Cement and Concrete Research, v. 140.
0008-8846
http://hdl.handle.net/11449/208133
10.1016/j.cemconres.2020.106269
2-s2.0-85095916726
url http://dx.doi.org/10.1016/j.cemconres.2020.106269
http://hdl.handle.net/11449/208133
identifier_str_mv Cement and Concrete Research, v. 140.
0008-8846
10.1016/j.cemconres.2020.106269
2-s2.0-85095916726
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Cement and Concrete Research
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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