First-principles study on structural stability of belite

Ryoji Sakurada, Yoshiyuki Kawazoe, Abhishek Kumar Singh

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


A first-principles study was carried out to investigate the stability of the crystal structure of beta-form belite (β-C2S) substituted by Sr atoms as trace impurities for Ca atoms in CaOx polyhedra. The effect of the connection types of CaOx polyhedral, in the form of common-edge bond and common-face bond, upon the crystal stability is described. The Ca-Ca interatomic distance closely relates to the hydraulic activity of β-C2S. The β-C2S substituted by an Sr atom for Ca(1) atoms having seven Ca-O bonds is energetically more stable than that substituted by an Sr atom for Ca(2) atoms having eight Ca-O bonds. The Sr-doped β-C2S having a common face bond with SrOx polyhedra is energetically more favorable and results in structural stability compared with that having a common edge bond with SrOx polyhedra.

Original languageEnglish
Pages (from-to)85-93
Number of pages9
JournalACI Materials Journal
Issue number1
Publication statusPublished - 2015 Jan 1


  • Belite
  • Bond valence
  • Crystal stability
  • First principles study
  • Hydraulic activity

ASJC Scopus subject areas

  • Civil and Structural Engineering
  • Building and Construction
  • Materials Science(all)

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