Cristin-resultat-ID: 1923017
Sist endret: 9. desember 2021, 15:38
NVI-rapporteringsår: 2021
Resultat
Vitenskapelig artikkel
2021

Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations

Bidragsytere:
  • Ngoc Lan Mai
  • Nguyen-Hieu Hoang
  • Ha T. Do
  • Monika Pilz og
  • Thuat Trinh

Tidsskrift

Construction and Building Materials
ISSN 0950-0618
e-ISSN 1879-0526
NVI-nivå 2

Om resultatet

Vitenskapelig artikkel
Publiseringsår: 2021
Volum: 287
Sider: 1 - 15
Artikkelnummer: 122873
Open Access

Importkilder

Scopus-ID: 2-s2.0-85103108124

Beskrivelse Beskrivelse

Tittel

Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations

Sammendrag

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.

Bidragsytere

Ngoc Lan Mai

  • Tilknyttet:
    Forfatter
    ved Ton Duc Thang University

Nguyen-Hieu Hoang

  • Tilknyttet:
    Forfatter
    ved Materialer og nanoteknologi ved SINTEF AS

Ha T. Do

  • Tilknyttet:
    Forfatter
    ved Ton Duc Thang University
Aktiv cristin-person

Monika Pilz

  • Tilknyttet:
    Forfatter
    ved Materialer og nanoteknologi ved SINTEF AS

Thuat Trinh

  • Tilknyttet:
    Forfatter
    ved Institutt for bygg- og miljøteknikk ved Norges teknisk-naturvitenskapelige universitet
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