Calculation and Verification for the Thermodynamic Data of 3CaO·3Al2O3·CaSO4

Wang, Wenlong; Chen, Xiao; Chen, Ying; Dong, Yong; Ma, Chunyuan

doi:10.1016/s1004-9541(11)60011-6

Cited by 33 publications

(11 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This calculated value is compared to the experimental data in Table 4. Our value agrees with the calorimetric one from (Costa et al, 1972) and the estimations from (Wang et al, 2011) and (Sharp et al, 1988). All other experimental values are considerably more negative.…”

Section: Resultssupporting

confidence: 93%

See 1 more Smart Citation

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory

Pisch

Pasturel

2019

Advances in Cement Research

View full text Add to dashboard Cite

The heat of formation of ye'elimite Ca4Al6O12.SO4 was calculated using density functional theory (DFT). The crystallographic ground state of ye'elimite is the orthorhombic Pcc2 modification in agreement with experimental information. Three different many-body interaction functionals were used for DFT calculations: the generalised gradient approximation (GGA), the Armiento/Mattsson 2005 functional (AM05) and the strongly constrained and appropriately normed function (SCAN). The best results were obtained with the Scan functional and a heat of formation at 298K of-35.5 kJ/mol referred to pure CaO, Al2O3 and CaSO4 was found. All other reported modifications of ye'elimite (cubic, tetragonal, monoclinic) are unstable with endothermic heat of transformations ranging from +18 to +78 kJ/mol.

show abstract

Section: Resultssupporting

confidence: 93%

“…Wang et al, 2011) used two different empirical methods based on relative contribution of ions and functional groups to derive the heat and entropy of formation as well as the heat capacity at constant pressure.…”

mentioning

confidence: 99%

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory

Pisch

Pasturel

2019

Advances in Cement Research

View full text Add to dashboard Cite

show abstract

“…Regarding thermodynamic modelling of CSA-based systems still some gaps are existing. There are several thermodynamic datasets for ye'elimite available in literature [32,[203][204][205], which need to be critically reviewed before including a consistent data set into thermodynamic databases. Such data would be needed e.g.…”

Section: Limitations Of Thermodynamicsmentioning

confidence: 99%

Advances in understanding ye'elimite-rich cements

Haha

Winnefeld²,

Pisch³

2019

Cement and Concrete Research

118

View full text Add to dashboard Cite

In this review, we discuss the recent advances in understanding ye'elimite-rich cements. These cements can be classified as follows:(1) low belite one namely called calcium sulphoaluminate cements (CSA) where the main use is in special applications or when combined with OPC and calcium sulphate sources in structural application (2) High belite one namely Belite Ye'elimite ferrite cement (BYF) where their development as an alternative low carbon binders is aimed to replace Portland clinker in structural applications.The main hydrating phase at early age in both systems is ye'elimite. Its formation, its reactivity and its extent of reaction and space filling when hydrating define the properties of the cement. Recent advances in understanding these properties are critically analyzed.Recent activities on the clinker formation and production at laboratory and industrial scale are reported. Additionally, the effects of aluminates rich minerals are reviewed in detail, with a focus on their influence on the hydration mechanism and the resulting hydrates assemblage and its stability in ye'elimite rich systems. Applicability of thermodynamic calculation and its limitations are discussed to underline the role of the environment at each reaction step on the hydrates assemblage.

show abstract

“…Through the expansion of the thermodynamic database with some key minerals, such as 3CaO•3Al 2 O 3 •CaSO 4 , it became possible to model the sulfoaluminate cement system. 23,29 In the calculation, the chemical compositions of the clinker samples (Table 3) were set as the initial reactants. All of the solid phases in the CaO−SiO 2 −Al 2 O 3 −Fe 2 O 3 −TiO 2 −SO 3 system were taken into consideration as possible resultants in the calculation.…”

Section: Modelingmentioning

confidence: 99%

Experimental Investigation and Modeling of Sulfoaluminate Cement Preparation Using Desulfurization Gypsum and Red Mud

Wang

Zhu

et al. 2013

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

Desulfurization gypsum, the byproduct from wet flue gas desulfurization, and red mud, from the production of aluminum oxide, are two bulk industrial solid wastes that trigger many local environmental problems in China. This study aims to jointly utilize them. Through experimentation and modeling using FactSage, it has been found to be feasible to prepare sulfoaluminate cement using these wastes. The calcination temperature in the preparation was as low as 1250–1300 °C, and the main mineral phases of the cement clinker were 3CaO·3Al2O3, CaSO4, β-2CaO·SiO2, and 2CaO·Fe2O3. The cement clinkers tested showed excellent mechanical strength performances. This process was found to be an efficient way to consume industrial solid wastes, with the total proportion of desulfurization gypsum and red mud over 70–90% by mass in the raw materials. The sulfoaluminate cement products have outstanding cost superiority over Portland cement because of their low material costs, low material pretreatment costs, and low calcination temperature. Moreover, this technology could bring about immense environmental and social benefits in terms of waste consumption, energy conservation, and CO2 reductions. This technology has considerable prospects, and it is worth undertaking further research into its potential applications.

show abstract

Calculation and Verification for the Thermodynamic Data of 3CaO·3Al2O3·CaSO4

Cited by 33 publications

References 12 publications

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory

Advances in understanding ye'elimite-rich cements

Experimental Investigation and Modeling of Sulfoaluminate Cement Preparation Using Desulfurization Gypsum and Red Mud

Contact Info

Product

Resources

About

Calculation and Verification for the Thermodynamic Data of 3CaO·3Al2O3·CaSO4

Cited by 33 publications

References 12 publications

On the heat of formation of ye'elimite Ca4Al6O12.SO4 using density functional theory

On the heat of formation of ye'elimite Ca4Al6O12.SO4 using density functional theory

Advances in understanding ye'elimite-rich cements

Experimental Investigation and Modeling of Sulfoaluminate Cement Preparation Using Desulfurization Gypsum and Red Mud

Contact Info

Product

Resources

About

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory

On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory