Effect of Fluorine on Melt Structure for CaO–SiO₂–CaF₂ and CaO–Al₂O₃–CaF₂ by Molecular Dynamics Simulations

• DOI: 10.2355/isijinternational.isijint-2020-002
• Publication Date: 2020-10-19T22:08:23Z
• Authors: Xiaobo Zhang; Chengjun Liu; Maofa Jiang
• Keywords: Coordination number; Fluorine; Tetrahedron; Ternary numeral system; Network Structure

The melt structure with fluorine addition has been investigated using molecular dynamics (MD) simulation for the CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 ternary slag system. By analyzing coordination number of network framework, results indicate that Si–O tetrahedron is more stable than Al–O tetrahedron. F− ions are dominantly coordinated Ca2+, there a dynamic equilibrium between Ca2+ anions (O2− F−) in both systems, total (CN) maintained 6 7. analysis distribution oxygen types demonstrates degree polymerization (DOP) system lower Although CaF2 can viscosity microscopic reasons completely different: system, actually acts as diluent, creates space where particles move longer. But depolymerize melt.