Abstract
The doping mechanism of Ba in sulfoaluminate cement (SAC) clinker was systematically studied. Results from density functional theoretical simulations, backscattered electron diffraction and X-ray diffraction show that Ba ions prefer to incorporate into the mineral C4A3S¯ by substituting Ca atoms while little enter into the other two minerals, C2S and C4AF. Such doping preference was also certified by the results of individual mineral of C4A3S¯ and C4AF, respectively. Further analyses from partial density of states, electron density difference and local distortions indicate that the Ba-doping preference in C4A3S¯ is attributed to the efficiency of newly formed bonds, which is enhanced by electronic structure matching and small local distortions. The understandings are essential in guiding the production of Ba-bearing SAC clinker by utilizing industrial barium slags, thus should be very important in sustainable production of SAC clinkers, environmental governance and industrial collaborative disposal of waste.
Published Version
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