|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||8th International Symposium on High Temperature Metallurgical Processing
||E-43: Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO–SiO2–B2O3
||Xiao-Ping Liang, Wei-Tong Du, Yu Wang
|On-Site Speaker (Planned)
The structural properties for ternary molten CaO–SiO<SUB>2</SUB>–B<SUB>2</SUB>O<SUB>3</SUB> system with varying B<SUB>2</SUB>O<SUB>3</SUB>/SiO<SUB>2</SUB> ratios at a fixed CaO content were calculated by molecular dynamics (MD) simulation. The simulation results revealed that with the increasing of B<SUB>2</SUB>O<SUB>3</SUB>/SiO<SUB>2</SUB> mole ratio, the bond length of B–O was approximately constant at 1.35 Å, and the coordination number for B (CNB–O) was observed to vary from 3.40 to 3.51, and the average angle of O–B–O increases from 105° to nearly 120°, implying that the geometric stability of structure is reducing sharply. Also Q<SUP>3</SUP> and Q<SUP>4</SUP> tetrahedral species (tetrahedron with three and four bridging oxygens respectively) decrease with the increasing of B<SUB>2</SUB>O<SUB>3</SUB>/SiO<SUB>2</SUB> mole ratio, and the degree of polymerization decrease linearly from 1.58 to 0.04, suggesting that B<SUB>2</SUB>O<SUB>3</SUB> may behave as a network-breaking basic oxide in the CaO–SiO<SUB>2</SUB>–B<SUB>2</SUB>O<SUB>3</SUB> system.
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