Abstract
AbstractAiming to improve the density of calcium hexaaluminate (CA6), Zr4+ doped CA6 with the structural formula of CaAl11.73◊0.25Zr0.02O18.41◊0.59 (CaAl11.73Zr0.02O18.41) was successfully synthesized at 1600℃ for 4 h in air. The effect of Zr4+ doping on the crystal structure of CA6 was investigated using first principle calculation, structure refinement in combination with experimental characterization. The results suggest that Zr4+ prefers to substitute the Al3+ at Al3 site, which can increase the lattice parameter of c‐axis and the amount of Al vacancies. The average thickness of Zr4+ doped CA6 is increased by approximate 36% in comparison with the pure one. In addition, molecular dynamics (MD) simulation indicates that Zr4+ doping can reduce the wettability of CA6 to slag to some extent. The reaction test method was carried out and it shows that CA6 with Zr4+ doping possesses better slag penetration resistance. Based on this, the reaction mechanism is also discussed.
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