CaO-SiO2 Assessment using 3rd generation CALPHAD models.

Wahab Abdul; Chancel  Mawalala; Alexander Pisch; Marcus Campbell Bannerman

doi:10.1016/j.cemconres.2023.107309

CaO-SiO2 Assessment using 3rd generation CALPHAD models.

Wahab Abdul^* (Corresponding Author), Chancel Mawalala, Alexander Pisch, Marcus Campbell Bannerman

^*Corresponding author for this work

Université Grenoble Alpes

Research output: Contribution to journal › Article › peer-review

Abstract

This contribution reviews current best practices for thermodynamic model fitting in oxide systems and applies it to the most important binary-oxide system for cement clinker, CaO-SiO2. The thermodynamic properties of all solid phases are regressed simultaneously to maximize accuracy and a new Akaike-Information-Criterion led approach is used to model the liquid phase which results in a simpler model than previously published without sacrificing accuracy. Simplicity is vital as many higher-order systems will be built on this system to cover the full cement system. New heat capacity measurements for C3S2 and the C2S polymorphs as well as DFT calculations are presented and included in the new assessment. The assessment also distinguishes between the polymorphs of alite (C3S) even though data is limited, as this will also be important to capture in
higher-order systems. The oxide melt is modelled using an associate model and the full phase diagram is computed which compares favourably with all available experimental data.

Original language	English
Article number	107309
Number of pages	15
Journal	Cement and Concrete Research
Volume	173
Early online date	22 Aug 2023
DOIs	https://doi.org/10.1016/j.cemconres.2023.107309
Publication status	Published - 1 Nov 2023

Bibliographical note

Acknowledgements
The authors would like to acknowledge Dr Frank Bellmann for their correspondence
regarding the experimental data. Funding: This work was supported by Nanocem as part of the CP17 project.

Data Availability Statement

Data will be made available on request.

Supplementary data to this article can be found online at https://doi.org/10.1016/j.cemconres.2023.107309.

Keywords

Portland cement
Thermodynamic calculations
Calorimetry

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Abdul_etal_CCR_CaO-SiO2_Assessment_VOR
© 2023 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Final published version, 1.91 MBLicence: CC BY

Cite this

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title = "CaO-SiO2 Assessment using 3rd generation CALPHAD models.",

abstract = "This contribution reviews current best practices for thermodynamic model fitting in oxide systems and applies it to the most important binary-oxide system for cement clinker, CaO-SiO2. The thermodynamic properties of all solid phases are regressed simultaneously to maximize accuracy and a new Akaike-Information-Criterion led approach is used to model the liquid phase which results in a simpler model than previously published without sacrificing accuracy. Simplicity is vital as many higher-order systems will be built on this system to cover the full cement system. New heat capacity measurements for C3S2 and the C2S polymorphs as well as DFT calculations are presented and included in the new assessment. The assessment also distinguishes between the polymorphs of alite (C3S) even though data is limited, as this will also be important to capture inhigher-order systems. The oxide melt is modelled using an associate model and the full phase diagram is computed which compares favourably with all available experimental data. ",

keywords = "Portland cement, Thermodynamic calculations, Calorimetry",

author = "Wahab Abdul and Chancel Mawalala and Alexander Pisch and {Campbell Bannerman}, Marcus",

note = "Acknowledgements The authors would like to acknowledge Dr Frank Bellmann for their correspondence regarding the experimental data. Funding: This work was supported by Nanocem as part of the CP17 project.",

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AU - Abdul, Wahab

AU - Mawalala, Chancel

AU - Pisch, Alexander

AU - Campbell Bannerman, Marcus

N1 - Acknowledgements The authors would like to acknowledge Dr Frank Bellmann for their correspondence regarding the experimental data. Funding: This work was supported by Nanocem as part of the CP17 project.

PY - 2023/11/1

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N2 - This contribution reviews current best practices for thermodynamic model fitting in oxide systems and applies it to the most important binary-oxide system for cement clinker, CaO-SiO2. The thermodynamic properties of all solid phases are regressed simultaneously to maximize accuracy and a new Akaike-Information-Criterion led approach is used to model the liquid phase which results in a simpler model than previously published without sacrificing accuracy. Simplicity is vital as many higher-order systems will be built on this system to cover the full cement system. New heat capacity measurements for C3S2 and the C2S polymorphs as well as DFT calculations are presented and included in the new assessment. The assessment also distinguishes between the polymorphs of alite (C3S) even though data is limited, as this will also be important to capture inhigher-order systems. The oxide melt is modelled using an associate model and the full phase diagram is computed which compares favourably with all available experimental data.

AB - This contribution reviews current best practices for thermodynamic model fitting in oxide systems and applies it to the most important binary-oxide system for cement clinker, CaO-SiO2. The thermodynamic properties of all solid phases are regressed simultaneously to maximize accuracy and a new Akaike-Information-Criterion led approach is used to model the liquid phase which results in a simpler model than previously published without sacrificing accuracy. Simplicity is vital as many higher-order systems will be built on this system to cover the full cement system. New heat capacity measurements for C3S2 and the C2S polymorphs as well as DFT calculations are presented and included in the new assessment. The assessment also distinguishes between the polymorphs of alite (C3S) even though data is limited, as this will also be important to capture inhigher-order systems. The oxide melt is modelled using an associate model and the full phase diagram is computed which compares favourably with all available experimental data.

KW - Portland cement

KW - Thermodynamic calculations

KW - Calorimetry

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DO - 10.1016/j.cemconres.2023.107309

M3 - Article

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VL - 173

JO - Cement and Concrete Research

JF - Cement and Concrete Research

M1 - 107309

ER -

CaO-SiO2 Assessment using 3rd generation CALPHAD models.

Abstract

Bibliographical note

Data Availability Statement

Keywords

Access to Document

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Cite this