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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorINSA Rennes-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorClaverie, Jérôme [UNESP]-
Autor(es): dc.creatorKamali-Bernard, Siham-
Autor(es): dc.creatorCordeiro, João Manuel Marques [UNESP]-
Autor(es): dc.creatorBernard, Fabrice-
Data de aceite: dc.date.accessioned2022-02-22T00:52:30Z-
Data de disponibilização: dc.date.available2022-02-22T00:52:30Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-01-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.cemconres.2020.106269-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/208133-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/208133-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionLaboratory of Civil Engineering and Mechanical Engineering (LGCGM) INSA Rennes-
Descrição: dc.descriptionDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)-
Descrição: dc.descriptionCAPES: 88881.188619/2018-01-
Idioma: dc.languageen-
Relação: dc.relationCement and Concrete Research-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectCleavage energy-
Palavras-chave: dc.subjectCrystal shape-
Palavras-chave: dc.subjectMechanical properties-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectThermal properties-
Palavras-chave: dc.subjectTricalcium silicate-
Título: dc.titleAssessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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