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Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations
Highlights A systematic DFT calculations for cement clinker phases are presented. Spin-polarized treatment is crucial for ferrite structure. The calculated elastic, thermodynamic properties agree well with experimental data. More insight into the atomic charge is provided.
Abstract Portland based cement is one of the most popular materials used in the civil and construction applications. Reliable computational methods to provide an insight into the underlying mechanics of the major phases of this material are of great interest for cement design. The present work investigated the performance of density functional theory (DFT) calculations using the PBE-D2 method to predict the mechanical, thermodynamic properties of four major phases namely Alite C3S, Belite C2S, tricalcium aluminate C3A and tetracalcium aluminoferrite C4AF. The calculated elastic properties were in a good agreement with available experimental data. In addition, a deeper insight into the electron density of state, spin-polarization, atomic charge, as well as free energy and entropy properties were also presented. Further development is necessary to improve the established DFT models for predicting the mechanical properties of the ferrite phase of Portland clinker.
Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations
Highlights A systematic DFT calculations for cement clinker phases are presented. Spin-polarized treatment is crucial for ferrite structure. The calculated elastic, thermodynamic properties agree well with experimental data. More insight into the atomic charge is provided.
Abstract Portland based cement is one of the most popular materials used in the civil and construction applications. Reliable computational methods to provide an insight into the underlying mechanics of the major phases of this material are of great interest for cement design. The present work investigated the performance of density functional theory (DFT) calculations using the PBE-D2 method to predict the mechanical, thermodynamic properties of four major phases namely Alite C3S, Belite C2S, tricalcium aluminate C3A and tetracalcium aluminoferrite C4AF. The calculated elastic properties were in a good agreement with available experimental data. In addition, a deeper insight into the electron density of state, spin-polarization, atomic charge, as well as free energy and entropy properties were also presented. Further development is necessary to improve the established DFT models for predicting the mechanical properties of the ferrite phase of Portland clinker.
Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations
Mai, Ngoc Lan (author) / Hoang, Nguyen-Hieu (author) / Do, Ha T. (author) / Pilz, Monika (author) / Trinh, Thuat T. (author)
2021-02-25
Article (Journal)
Electronic Resource
English
PORTLAND CEMENT CLINKER, CEMENT COMPOSITION, AND METHOD FOR PRODUCING PORTLAND CEMENT CLINKER
| European Patent Office | 2025
PORTLAND CEMENT CLINKER, CEMENT COMPOSITION, AND METHOD FOR PRODUCING PORTLAND CEMENT CLINKER
| European Patent Office | 2024
PORTLAND CEMENT CLINKER, CEMENT COMPOSITION AND METHOD FOR PRODUCING PORTLAND CEMENT CLINKER
| European Patent Office | 2024