Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with ...Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice, the results of the study are relevant to the significant changes in transport phenomenon caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. The cooperative movement between O atoms and network formers is discussed since [AlO4] and [SiO4] tetrahedra are the elementary structural units in the CaO-Al2O3-SiO2 (CAS) slag system. The diffusivities for four atomic types are affected by the degree of polymerization (DOP) of slag network characterized by the proportions of non-bridging oxygen (NBO) and Qn species in the system. On the other hand, a sudden increase in 5-coordinated Al as network modifiers in high alumina regions slightly increases the self-diffusion coefficient for Al. As another structural defect, oxygen tricluster plays an important role in the behavior of self-diffusion for O atoms, while the diffusivity for Ca is deeply influenced by its bonding and coordinating conditions.展开更多
Due to the high content of the Al-TRIP steel, Al reacts with SiO2 in the mold slag during the casting process, which results in the increase of ωAl2O3 /ωSiO2 ratio and the Al2O3 content, respectively; the characteri...Due to the high content of the Al-TRIP steel, Al reacts with SiO2 in the mold slag during the casting process, which results in the increase of ωAl2O3 /ωSiO2 ratio and the Al2O3 content, respectively; the characteristic of heat transfer through the slag film is then changed, which influences the smooth operation of the continuous casting process. The heat flux simulator of mold slag film was used to study the change tendency of the heat flux density through slag film and the results were discussed; at the same time, the characteristics of the crystals in the No. 15 mold slag were determined by BSE and XRD. The results obtained show that heat flux density decreases with the increase of ωAl2O3 /ωSiO2 ratio. Heat flux density increases with the increase of Li2O and/or B2O3 content in the mold slag which contains 30 % of Al2 O3. Compared with the heat flux density of common slag of peritectic steel, a suitable mold slag containing 4% of B2O3 and 4% of Li2O is designed. The heat flux density is 0. 645 MW/m^2 when ωAl2O3 /ωSiO2 = 1. 46. Under this experimental condition, the CaF2 crystals precipitate in the mold slag used for Al-TRIP steel.展开更多
文摘Molecular dynamics simulation is applied to investigate the mechanism and variation of self-diffusion in calcium aluminosilicate slags. The self-diffusion coefficients are calculated for eleven slag compositions with varying Al2O3/SiO2 ratios at a fixed CaO content. In practice, the results of the study are relevant to the significant changes in transport phenomenon caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. The cooperative movement between O atoms and network formers is discussed since [AlO4] and [SiO4] tetrahedra are the elementary structural units in the CaO-Al2O3-SiO2 (CAS) slag system. The diffusivities for four atomic types are affected by the degree of polymerization (DOP) of slag network characterized by the proportions of non-bridging oxygen (NBO) and Qn species in the system. On the other hand, a sudden increase in 5-coordinated Al as network modifiers in high alumina regions slightly increases the self-diffusion coefficient for Al. As another structural defect, oxygen tricluster plays an important role in the behavior of self-diffusion for O atoms, while the diffusivity for Ca is deeply influenced by its bonding and coordinating conditions.
基金Item Sponsored by National Natural Science Foundation of China (50874125)
文摘Due to the high content of the Al-TRIP steel, Al reacts with SiO2 in the mold slag during the casting process, which results in the increase of ωAl2O3 /ωSiO2 ratio and the Al2O3 content, respectively; the characteristic of heat transfer through the slag film is then changed, which influences the smooth operation of the continuous casting process. The heat flux simulator of mold slag film was used to study the change tendency of the heat flux density through slag film and the results were discussed; at the same time, the characteristics of the crystals in the No. 15 mold slag were determined by BSE and XRD. The results obtained show that heat flux density decreases with the increase of ωAl2O3 /ωSiO2 ratio. Heat flux density increases with the increase of Li2O and/or B2O3 content in the mold slag which contains 30 % of Al2 O3. Compared with the heat flux density of common slag of peritectic steel, a suitable mold slag containing 4% of B2O3 and 4% of Li2O is designed. The heat flux density is 0. 645 MW/m^2 when ωAl2O3 /ωSiO2 = 1. 46. Under this experimental condition, the CaF2 crystals precipitate in the mold slag used for Al-TRIP steel.
