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.