Combining Raman Spectroscopy, DFT Calculations, and Atomic Force Microscopy in the Study of Clinker Materials
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Centre of Excellence for Advanced Materials and Sensing Devices, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia
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Institut IGH d.d., Janka Rakuše 1, 10000 Zagreb, Croatia
*
Author to whom correspondence should be addressed.
Academic Editor: Lizhi Sun
Materials 2021, 14(13), 3648; https://doi.org/10.3390/ma14133648
Received: 21 May 2021
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Revised: 18 June 2021
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Accepted: 24 June 2021
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Published: 30 June 2021
(This article belongs to the Special Issue Collection of Papers in Materials Science from Croatia)
Raman spectroscopy and Raman mapping analysis, combined with density functional theory calculations were applied to the problem of differentiating similar clinker materials such as alite and belite. The Portland cement clinker 217 (further: clinker) was analysed using colocalised Raman mapping and atomic force microscopy mapping, which provided both spatial and chemical information simultaneously. The main constituents found in the clinker were alite, belite, portlandite, amorphous calcium carbonate, and gypsum. Since phonon bands of alite and belite greatly overlap, and their distinction is important for the hydration process during cement setting, we provided the calculated phonon density of states for alite Ca3SiO5 (<M>Pc structure) and belite Ca2SiO4 (β P21/n structure) here for the first time. Both calculated phonon densities have similar distribution of phonon modes, with a gap between 560 and 810 cm−1. A comparison of the calculated phonon frequencies for Ca3SiO5 and Ca2SiO4 shows that the lowest calculated phonon frequency of β-Ca2SiO4 lies at 102 cm−1, while for <M>Pc alite the lowest phonon frequency is predicted at 27 cm−1. Low frequency Raman spectroscopy could therefore be used for a clearer distinction of these two species in a clinker material.
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Keywords:
Portland cement clinker; Raman mapping; alite; belite; phonon density of states; CRYSTAL09
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MDPI and ACS Style
Mohaček-Grošev, V.; Đuroković, M.; Maksimović, A. Combining Raman Spectroscopy, DFT Calculations, and Atomic Force Microscopy in the Study of Clinker Materials. Materials 2021, 14, 3648. https://doi.org/10.3390/ma14133648
AMA Style
Mohaček-Grošev V, Đuroković M, Maksimović A. Combining Raman Spectroscopy, DFT Calculations, and Atomic Force Microscopy in the Study of Clinker Materials. Materials. 2021; 14(13):3648. https://doi.org/10.3390/ma14133648
Chicago/Turabian StyleMohaček-Grošev, Vlasta, Marija Đuroković, and Aleksandar Maksimović. 2021. "Combining Raman Spectroscopy, DFT Calculations, and Atomic Force Microscopy in the Study of Clinker Materials" Materials 14, no. 13: 3648. https://doi.org/10.3390/ma14133648
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