Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study. (July 2018)

• Record Type: Journal Article
• Authors: Tao, Yong; Zhang, Wenqin; Shang, Dechen; Xia, Zhongsheng; Li, Neng; Ching, Wai-Yim; Wang, Fazhou; Hu, Shuguang
• Is Part Of: Cement and concrete research. Volume 109(2018)
• Page Start: 19
• Page End: 29
• Publication Date: 2018-07
• Subjects: Clinker -- Crystal structure -- Manganese substitution -- Electronic structure -- Ab initio calculation; Cement -- Periodicals; Cement -- Research -- Periodicals; Concrete -- Periodicals; Concrete -- Research -- Periodicals; Ciment -- Périodiques; Béton -- Périodiques; Cement; Concrete; Periodicals; 620.135
• DOI: 10.1016/j.cemconres.2018.04.003
• Languages: English
• ISSNs: 0008-8846

Abstract

Abstract: Understanding the dopant behavior in cement clinker has been an important issue due to the increasing use of alternative fuels and secondary raw materials for cement manufacturing following the rising demand for reduction of CO2 emissions and energy consumption. In this work, state-of-the-art ab initio calculations have been employed to systematically investigate manganese (Mn) doping mechanism in four dominant clinker phases. Corresponding experimental studies are incorporated to verify simulated results. A conspicuous preference of Mn for occupying the Fe site in ferrite is found based on formation energy analyses, which is in accord with our experiments and vast literatures. More in-depth analyses indicate the Mn doping mechanism follows the "electronic structure matching" principle, which influences the stability of doped structures by inducing localized coordination distortions. The work provides a fundamental perspective to investigate doped clinker, which facilitates the searching for other doping species, thereby designing steerable doping-enhanced cement. Graphical abstract: This study provides a comprehensive and fundamental understanding of atomic doping mechanism in complex cement clinker systems, taking manganese doping as an example. Unlabelled Image Highlights: The element distributions of manganese in clinker are successfully predicted by atomic simulations. Occupying preference of Mn in clinker follows the "electronic properties matching" principle.