Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
| Autor: | Jérôme Claverie, João M.M. Cordeiro, Siham Kamali-Bernard, Fabrice Bernard |
|---|---|
| Přispěvatelé: | Universidade Estadual Paulista Júlio de Mesquita Filho = São Paulo State University (UNESP), Laboratoire de Génie Civil et Génie Mécanique (LGCGM), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES), Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPqCoordenação de Aperfeiçoamento de Pessoal de Nível Superior, CAPES: 88881.188619/2018-01, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Institut National des Sciences Appliquées (INSA), INSA Rennes, Universidade Estadual Paulista (Unesp) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Thermal properties 0211 other engineering and technologies Thermodynamics Young's modulus Mechanical properties 02 engineering and technology Condensed Matter - Soft Condensed Matter Molecular dynamics Crystal symbols.namesake [SPI]Engineering Sciences [physics] Physics - Chemical Physics 021105 building & construction General Materials Science Anisotropy Elastic modulus Condensed Matter - Materials Science Isotropy Tricalcium silicate Cleavage (crystal) Building and Construction 021001 nanoscience & nanotechnology symbols Cleavage energy 0210 nano-technology Crystal shape Monoclinic crystal system |
| Zdroj: | Cement and Concrete Research Cement and Concrete Research, Elsevier, 2021, 140, pp.106269. ⟨10.1016/j.cemconres.2020.106269⟩ Cement and Concrete Research, 2021, 140, pp.106269. ⟨10.1016/j.cemconres.2020.106269⟩ Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| ISSN: | 0008-8846 |
| DOI: | 10.1016/j.cemconres.2020.106269⟩ |
| Popis: | The two most common polymorphs in industrial alite, $M_1$ and $M_3$, 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 Young's modulus reveal isotropic and anisotropic spacial distribution for $M_1$ and $M_3$ respectively. A more isotropic compressive strength is also reported for $M_1$ when compared to $M_3$ 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 $M_1$ crystal possesses 3 independent facets, against seven for the $M_3$ polymorph. Comment: 21 pages, 7 figures |
| Databáze: | OpenAIRE |
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