ABOUT THE INTERNATIONAL CONCRETE ABSTRACTS PORTAL

  • The International Concrete Abstracts Portal is an ACI led collaboration with leading technical organizations from within the international concrete industry and offers the most comprehensive collection of published concrete abstracts.

International Concrete Abstracts Portal

  


Title: First-Principles Study on Structural Stability of Belite

Author(s): Ryoji Sakurada, Yoshiyuki Kawazoe, and Abhishek Kumar Singh

Publication: Materials Journal

Volume: 112

Issue: 1

Appears on pages(s): 85-94

Keywords: belite; bond valence; crystal stability; first principles study; hydraulic activity

DOI: 10.14359/51687128

Date: 1/1/2015

Abstract:
A first-principles study was carried out to investigate the stability of the crystal structure of beta-form belite (ß-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 ß-C2S. The ß-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 ß-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.