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G. Gruener, P. Odier, D. De Sousa Meneses, P. Florian and P. Richet, “Bulk and Local Dynamics in Glass-Forming Liquids: A Viscosity, Electrical Conductivity, and NMR Study of Aluminosilicate Melts,” Physical Review B, Vol. 64, No. 2, 2001, pp. 024206(1-5).

has been cited by the following article:

• TITLE: Investigation of Self-Diffusion and Structure in Calcium Aluminosilicate Slags by Molecular Dynamics Simulation

  AUTHORS: Kai Zheng, Feihua Yang, Xidong Wang, Zuotai Zhang

  KEYWORDS: Molecular Dynamics; Self-Diffusion; Degree of Polymerization; Structural Defects; Al2O3/SiO2 Ratio

  JOURNAL NAME: Materials Sciences and Applications, Vol.5 No.2, February 25, 2014

  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.