화학공학소재연구정보센터
Journal of Materials Science, Vol.35, No.15, 3727-3732, 2000
Predicted calcium titanate solution mechanisms in calcium aluminoferrite and related phases
Computer simulation, using an ionic, Born-like model, is used to investigate the accommodation of titanium impurities in Ca-Al-Fe-O phases. Specifically, calcium titanate solution in Al2O3, Fe2O3, CF, C2F, CA, C(2)A, C(3)A, and C(4)AF (where C denotes CaO) is considered. The simulations predict that titanium impurities are found preferentially in the ferrite phases. At sufficiently high concentrations, the solution involves the formation of clusters containing 3 to 6 ions that strongly resemble the structure of the calcium titanate phase. The calculations reveal that the compensation mechanism varies appreciably over the range of compounds considered.