Abstract
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.
Highlights
Aluminate and aluminosilicate melts are of great importance in both geology and industry because they are the most frequently used components of glasses, ceramics and molten slags
MD (Molecular Dynamic) simulation is applied to the calcium aluminosilicate (CAS) slags at a fixed CaO content of 30% and various molar ratios between SiO2 (64% to 24%) and Al2O3 (6% to 46%) to promote understanding the cooperative mechanism of self-diffusivity of different atom species and the change of self-diffusion coefficients of four types of atoms with varying Al2O3/SiO2 ratios
Molecular dynamics simulation was applied to CaO-SiO2Al2O3 ternary slags with 11 different compositions to study the self-diffusion of the systems
Summary
Aluminate and aluminosilicate melts are of great importance in both geology and industry because they are the most frequently used components of glasses, ceramics and molten slags. MD (Molecular Dynamic) simulation is applied to the CAS slags at a fixed CaO content of 30% and various molar ratios between SiO2 (64% to 24%) and Al2O3 (6% to 46%) to promote understanding the cooperative mechanism of self-diffusivity of different atom species and the change of self-diffusion coefficients of four types of atoms with varying Al2O3/SiO2 ratios. These studies may provide some clues to the approach of controlling the slags used in casting steels containing high amount of aluminum
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