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First-Principles Study on Structural Stability of Belite

Sakurada, Ryoji and Kawazoe, Yoshiyuki and Singh, Abhishek Kumar (2015) First-Principles Study on Structural Stability of Belite. In: ACI MATERIALS JOURNAL, 112 (1). pp. 85-93.

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Official URL: http://dx.doi.org/ 10.14359/51687128


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

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the AMER CONCRETE INST, 38800 COUNTRY CLUB DR, FARMINGTON HILLS, MI 48331 USA
Keywords: belite; bond valence; crystal stability; first principles study; hydraulic activity
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 19 Mar 2015 12:08
Last Modified: 19 Mar 2015 12:08
URI: http://eprints.iisc.ac.in/id/eprint/51052

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