Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

Handle URI:
http://hdl.handle.net/10754/598126
Title:
Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations
Authors:
Moon, Juhyuk; Yoon, Seyoon; Wentzcovitch, Renata M.; Clark, Simon M.; Monteiro, Paulo J.M.
Abstract:
The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.
Citation:
Moon J, Yoon S, Wentzcovitch RM, Clark SM, Monteiro PJM (2012) Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations. J Am Ceram Soc 95: 2972–2978. Available: http://dx.doi.org/10.1111/j.1551-2916.2012.05301.x.
Publisher:
Wiley-Blackwell
Journal:
Journal of the American Ceramic Society
KAUST Grant Number:
KUS-l1-004021
Issue Date:
4-Jun-2012
DOI:
10.1111/j.1551-2916.2012.05301.x
Type:
Article
ISSN:
0002-7820
Sponsors:
Supported in part by Award No. KUS-l1-004021, made by King Abdullah University of Science and Technology (KAUST).The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. RMW was supported by NSF/EAR 1047629. The UC Berkeley Molecular Graphics and Computation Facility is supported by NSF/CHE-0840505.
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Full metadata record

DC FieldValue Language
dc.contributor.authorMoon, Juhyuken
dc.contributor.authorYoon, Seyoonen
dc.contributor.authorWentzcovitch, Renata M.en
dc.contributor.authorClark, Simon M.en
dc.contributor.authorMonteiro, Paulo J.M.en
dc.date.accessioned2016-02-25T13:13:09Zen
dc.date.available2016-02-25T13:13:09Zen
dc.date.issued2012-06-04en
dc.identifier.citationMoon J, Yoon S, Wentzcovitch RM, Clark SM, Monteiro PJM (2012) Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations. J Am Ceram Soc 95: 2972–2978. Available: http://dx.doi.org/10.1111/j.1551-2916.2012.05301.x.en
dc.identifier.issn0002-7820en
dc.identifier.doi10.1111/j.1551-2916.2012.05301.xen
dc.identifier.urihttp://hdl.handle.net/10754/598126en
dc.description.abstractThe structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.en
dc.description.sponsorshipSupported in part by Award No. KUS-l1-004021, made by King Abdullah University of Science and Technology (KAUST).The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. RMW was supported by NSF/EAR 1047629. The UC Berkeley Molecular Graphics and Computation Facility is supported by NSF/CHE-0840505.en
dc.publisherWiley-Blackwellen
dc.titleElastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculationsen
dc.typeArticleen
dc.identifier.journalJournal of the American Ceramic Societyen
dc.contributor.institutionDepartment of Civil and Environmental Engineering; University of California; Berkeley; California; 94720en
dc.contributor.institutionDepartment of Chemical Engineering and Materials Science; University of Minnesota; Minneapolis; Minnesota; 55455en
kaust.grant.numberKUS-l1-004021en
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