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Title: Relation between reactivity and electronic structure for α'L-, β- and γ-dicalcium silicate: A first-principles study

The effect of the electronic structures of α'L-, β-, and γ-dicalcium silicate (α'L-, β- and γ-C₂S, C = CaO, S = SiO₂) on hydration reactivity have been investigated by first-principles calculations. Active O atoms with larger charge densities are found in α'L- and β-C₂S, while they are absent in γ-C₂S. The local density of states of valence band maximum in α'L- and β-C₂S is highly localized around active O atoms, whereas that in γ-C₂S is homogeneously dispersed. For the active O-2p orbital in α'L- and β-C₂S, the highest orbital energy in the partial density of states is about 0.31 eV higher than that of the inactive O in γ-C₂S. These differences make the active O atoms of α'L- and β-C₂S more susceptible to electrophilic attack and result in higher hydration reactivity for α'L- and β-C₂S.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ; ;  [1] ;  [2] ;  [1] ;  [3]
  1. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Materials Science and Engineering, Nanjing University of Technology, Nanjing, 210009 (China)
  2. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093 (China)
  3. (United States)
Publication Date:
OSTI Identifier:
22323130
Resource Type:
Journal Article
Resource Relation:
Journal Name: Cement and Concrete Research; Journal Volume: 57; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ATOMS; CALCIUM OXIDES; CALCIUM SILICATES; CHARGE DENSITY; DENSITY; ELECTRONIC STRUCTURE; EV RANGE; HYDRATION; REACTIVITY; SILICA; SILICON OXIDES