Atomic-level insights into the influence of zinc incorporation on clinker hydration reactivity
Yong Tao,
Wenqin Zhang,
Neng Li,
Wai-Yim Ching,
Fazhou Wang,
Shuguang Hu
Affiliations
Yong Tao
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China
Wenqin Zhang
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China; Corresponding author. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China.
Neng Li
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China
Wai-Yim Ching
Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO, 64110, USA
Fazhou Wang
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China
Shuguang Hu
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China; School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China
The issues of chemical doping effects on cement clinker properties have long been investigated but are not fully understood. This work aims to provide an atomic-level understanding of the essential relations between clinker reactivity and its electronic structure and clarify the mechanism of doping effect on clinker reactivity. The Fukui functions reveal that zinc doping reduces the number of reactive sites and effective charges of silicate and aluminate phases dramatically, which accounts for the significant hydration retardation as observed in previous experiments. However, Zn doping scarcely changes the number of reactive sites but increases the effective charges and the total localization index of the ferrite phase due to the strong localization capacity of Fe 3d states, which implies a slight reactivity promotion. The comprehensive and in-depth methodology demonstrated in this paper is significant to facilitate the innovation of cementitious materials with desirable properties.
