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.
Full text not available from this repository. (Request a copy)Abstract
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 |
|---|---|
| Publication: | ACI MATERIALS JOURNAL |
| Publisher: | AMER CONCRETE INST |
| 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 |
Actions (login required)
 |
View Item |
