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Pregled bibliografske jedinice broj: 1133496

Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials


Mohaček Grošev, Vlasta; Đuroković, Marija; Maksimović, Aleksandar
Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials // Materials, 14 (2021), 13; 3648, 14 doi:10.3390/ma14133648 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1133496 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials

Autori
Mohaček Grošev, Vlasta ; Đuroković, Marija ; Maksimović, Aleksandar

Izvornik
Materials (1996-1944) 14 (2021), 13; 3648, 14

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Portland cement clinker ; Raman mapping ; alite ; belite ; phonon density of states ; CRYSTAL09

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Građevinarstvo



POVEZANOST RADA


Projekti:
EK-EFRR-KK.01.1.1.01.0001 - Potpora vrhunskim istraživanjima Centra izvrsnosti za napredne materijale i senzore (Ivanda, Mile; Jakšić, Milko; Stipčević, Mario; Kralj, Marko, EK - KK.01.1.1.01) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
INSTITUT IGH, d.d.

Citiraj ovu publikaciju:

Mohaček Grošev, Vlasta; Đuroković, Marija; Maksimović, Aleksandar
Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials // Materials, 14 (2021), 13; 3648, 14 doi:10.3390/ma14133648 (međunarodna recenzija, članak, znanstveni)
Mohaček Grošev, V., Đuroković, M. & Maksimović, A. (2021) Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials. Materials, 14 (13), 3648, 14 doi:10.3390/ma14133648.
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and \DJurokovi\'{c}, Marija and Maksimovi\'{c}, Aleksandar}, year = {2021}, pages = {14}, DOI = {10.3390/ma14133648}, chapter = {3648}, keywords = {Portland cement clinker, Raman mapping, alite, belite, phonon density of states, CRYSTAL09}, journal = {Materials}, doi = {10.3390/ma14133648}, volume = {14}, number = {13}, issn = {1996-1944}, title = {Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials}, keyword = {Portland cement clinker, Raman mapping, alite, belite, phonon density of states, CRYSTAL09}, chapternumber = {3648} }
@article{article, author = {Moha\v{c}ek Gro\v{s}ev, Vlasta and \DJurokovi\'{c}, Marija and Maksimovi\'{c}, Aleksandar}, year = {2021}, pages = {14}, DOI = {10.3390/ma14133648}, chapter = {3648}, keywords = {Portland cement clinker, Raman mapping, alite, belite, phonon density of states, CRYSTAL09}, journal = {Materials}, doi = {10.3390/ma14133648}, volume = {14}, number = {13}, issn = {1996-1944}, title = {Combining Raman spectroscopy, DFT calculations and atomic force microscopy in the study of clinker materials}, keyword = {Portland cement clinker, Raman mapping, alite, belite, phonon density of states, CRYSTAL09}, chapternumber = {3648} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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