Hydration of tricalcium aluminate (C3A) in the presence and absence of gypsum—studied by Raman spectroscopy and X-ray diffraction

Black, Leon; Breen, Chris; Yarwood, J.; Deng, Changsheng; Phipps, Jonathan; Maitland, Geoffrey C.

doi:10.1039/b509904h

Cited by 165 publications

(121 citation statements)

References 22 publications

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“…The spectrum was mainly composed by a broad band centred at 3440 cm -1 (FWHM of 173 cm -1 ) attributed to the water symmetric stretching mode and a sharper signal centred at 3638 cm -1 (FWHM of 33 cm -1 ) attributed to the hydroxyl symmetric stretching mode. The main features of the spectrum and the attribution agreed with those from Deb et al (2003) and Black et al (2006b). A third weak band was observed at 3165 cm -1 (FWHM of 30 cm -1 ).…”

Section: The Hydrogen Bond Network Vibrationssupporting

confidence: 77%

“…Figure 1 shows the recorded spectrum of ettringite with the assignments. Among the previously published Raman spectra of ettringite, those from Jallad et al (2001), Sahu et al (2002), Deb et al (2003) and Black et al (2006a and2006b) are similar to our data, contrary to the first reported spectra on ettringite by Myneni et al (1998) Myneni et al, 1998).…”

Section: Resultscontrasting

confidence: 56%

“…Two shoulders at 3300 cm -1 and 3400 cm -1 were observed on the broad vibration band of water molecules. The different components of this broad signal were attributed to the presence of different kinds of water (free and bound) in ettringite as mentioned by Black et al (2006b). The empirical Falk law (Falk, 1975) can be used to deduce the lengths of the hydrogen bonds (oxygen hydrogen bond donor to oxygen hydrogen bond acceptor interatomic distances) from the position of its corresponding stretching vibration.…”

Section: The Hydrogen Bond Network Vibrationsmentioning

confidence: 99%

“…However some studies report the use of Raman spectroscopy to investigate cementitious hydrates: namely to distinguish thaumasite Ca 6 Si 2 (OH) 12 ·(CO 3 ) 2 ·(SO 4 ) 2 ·24H 2 O from ettringite Ca 6 Al 2 (OH) 12 ·(SO 4 ) 3 ·26H 2 O, (Brough and Atkinson, 2001-Jallad et al, 2001-Sahu et al, 2002 and to characterize the C-S-H, calcium silicate hydrate, phase (Kirkpatrick et al, 1997). The last two years there has been an increasing interest in applying Raman analyses on wet hydrating samples as mentioned by Skibsted and Hall (2007) and indicating by the numerous recent literature: hydration/carbonation of aluminate phases (Black et al, 2006a and2006b), silicate phases (Ibanez et al, 2007), portlandite (El-Turki et al, 2007) and cement (Martinez-Ramirez et al, 2006-Gastaldi et al, 2007, structural features of C-S-H , corrosion (Poupard et al, 2006) and sulfate-attack (Ma et al, 2006) of concrete. The aim of our study was to use the well known sulfated hydrated cementitious materials (ettringite and monosulfoaluminate Ca 4 Al 2 (OH) 12 ·SO 4 ·6H 2 O) to explore the possibilities given by Raman spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

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A Raman Study of the Sulfated Cement Hydrates: Ettringite and Monosulfoaluminate

Renaudin

Segni

Mentel

et al. 2007

ACT

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Ettringite (the AFt Ca 6 Al 2 (OH) 12 ·(SO 4 ) 3 ·26H 2 O compound) and monosulfoaluminate (the AFm Ca 4 Al 2 (OH) 12 ·SO 4 ·6H 2 O compound) phases were synthesised by the coprecipitation method and studied by micro-Raman spectroscopy. Hydrogen bond network, involving sulfate anions, ensures the cohesion of the structure of these two compounds; the columnar struture of ettringite as well as the lamellar structure of monosulfoaluminate. Raman spectroscopy has been used as a probe to investigate mainly the inter-columnar and the inter-lamellar regions of the structures. Raman spectra allowed the characterization of the local environment of sulfate anions and the hydrogen bond networks. A significant asset brought by Raman spectroscopy is the ability to work on hydrated cement products without specific sample preparation; i.e. without a risk to dammage these hydrated compounds. Several examples of the possibilities brought by Raman spectroscopy in cement chemistry are given in this paper. A space group redetermination of the ettringite structure was performed on the basis of the point symmetry of sulfate tetrahedra. The inter-columnar region of ettringite was compared to the inter-lamellar region of monosulfoaluminate as these two structural parts contain the same species. The thermal behaviors at the beginning of the dehydration (up to 390 K) and the iron substitution in ettringite were also investigated.

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Section: The Hydrogen Bond Network Vibrationssupporting

confidence: 77%

Section: Resultscontrasting

confidence: 56%

Section: The Hydrogen Bond Network Vibrationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A Raman Study of the Sulfated Cement Hydrates: Ettringite and Monosulfoaluminate

Renaudin

Segni

Mentel

et al. 2007

ACT

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“…IR 51 and Raman spectra 38 of tricalcium aluminate are also approximated in molecular dynamics simulation (Fig. 5).…”

Section: Vibration Propertiesmentioning

confidence: 99%

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

et al. 2014

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Tricalcium aluminate (C 3 A) is a major phase of Portland cement clinker and some dental root filling cements. An accurate all-atom force field is introduced to examine structural, surface, and hydration properties as well as organic interfaces to overcome challenges using current laboratory instrumentation. Molecular dynamics simulation demonstrates excellent agreement of computed structural, thermal, mechanical, and surface properties with available experimental data. The parameters are integrated into multiple potential energy expressions, including the PCFF, CVFF, CHARMM, AMBER, OPLS, and INTERFACE force fields. This choice enables the simulation of a wide range of inorganic-organic interfaces at the 1 to 100 nm scale at a million times lower computational cost than DFT methods. Molecular models of dry and partially hydrated surfaces are introduced to examine cleavage, agglomeration, and the role of adsorbed organic molecules. Cleavage of crystalline tricalcium aluminate requires approximately 1300 mJ m −2 and superficial hydration introduces an amorphous calcium hydroxide surface layer that reduces the agglomeration energy from approximately 850 mJ m −2 to 500 mJ m −2 , as well as to lower values upon surface displacement. The adsorption of several alcohols and amines was examined to understand their role as grinding aids and as hydration modifiers in cement. The molecules mitigate local electric fields through complexation of calcium ions, hydrogen bonds, and introduction of hydrophobicity upon binding. Molecularly thin layers of about 0.5 nm thickness reduce agglomeration energies to between 100 and 30 mJ m −2 . Molecule-specific trends were found to be similar for tricalcium aluminate and tricalcium silicate. The models allow quantitative predictions and are a starting point to provide fundamental understanding of the role of C 3 A and organic additives in cement. Extensions to impure phases and advanced hydration stages are feasible.

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Physicochemical properties and in vitro biocompatibility of a hydraulic calcium silicate/tricalcium aluminate cement for endodontic use

et al. 2012

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This study sought to prepare a calcium silicate cement (CSC) with varying additions of tricalcium aluminate (Ca(3)Al(2)O(6), C(3)A), and to find an optimal amount of C(3)A by evaluating the effect of C(3)A on the physicochemical and in vitro biological properties of the CS/C(3)A cement. The results indicated that the addition of C(3)A into CSC reduced the setting time and improved the compressive strength especially at the early stage of setting. However, the 15% C(3)A was too much for the CS/C(3)A system and did harm to its strength development. Furthermore, the CS/C(3)A cement was bioactive and biocompatible in vitro, and had a stimulatory effect on the cell growth, when the content of C(3)A was 5 or 10%. When compared with the commercially available Dycal(®), the CS/C(3)A cement was notably more compatible with the human dental pulp cells. Therefore, the CS/C(3)A cement with 5-10% C(3)A produced the best compromise between setting and in vitro biological properties, and may be a promising candidate for endodontic use.

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Hydration of tricalcium aluminate (C3A) in the presence and absence of gypsum—studied by Raman spectroscopy and X-ray diffraction

Cited by 165 publications

References 22 publications

A Raman Study of the Sulfated Cement Hydrates: Ettringite and Monosulfoaluminate

A Raman Study of the Sulfated Cement Hydrates: Ettringite and Monosulfoaluminate

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

Physicochemical properties and in vitro biocompatibility of a hydraulic calcium silicate/tricalcium aluminate cement for endodontic use

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