<p>The local structure and transport properties of molten titanium slag have critical effects on the efficiency of reduction reaction and the effect of slag-iron separation. The effect of Ti<sub>2</sub>O<sub>3</sub> content on the local structure and transport properties of TiO<sub>2</sub>–Ti<sub>2</sub>O<sub>3</sub>–FeO System was studied by molecular dynamics simulations. The average bond lengths of Ti<sup>4+</sup>–O<sup>2−</sup>, Ti<sup>3+</sup>–O<sup>2−</sup>and Fe<sup>2+</sup>–O<sup>2−</sup> are 1.92, 2.07 and 2.04 Å, respectively. Ti<sup>4+</sup> and Ti<sup>3+</sup> ions are inclined to form [TiO<sub>6</sub>]<sup>8−</sup> and [TiO<sub>6</sub>]<sup>9−</sup> octahedra. [TiO<sub>6</sub>]<sup>8−</sup> and [TiO<sub>6</sub>]<sup>9−</sup> octahedra have two different connection modes: corner-sharing connection and edge-sharing connection. A small part of edge-sharing connections is transformed into corner-sharing connection for both [TiO<sub>6</sub>]<sup>8−</sup> and [TiO<sub>6</sub>]<sup>9−</sup>, reducing the overall structure strength of the system. For both [TiO<sub>6</sub>]<sup>8−</sup> and [TiO<sub>6</sub>]<sup>9−</sup>, the edge-sharing octahedral configuration is found to possess higher stability than the corner-sharing octahedral configuration. The diffusion coefficient decreases in the sequence: Fe<sup>2+</sup> &gt; Ti<sup>3+</sup> &gt; O<sup>2−</sup> &gt; Ti<sup>4+</sup>. When the Ti<sub>2</sub>O<sub>3</sub> content increases from 10 to 43 pct, tricluster oxygen and bridge oxygen gradually transform into free oxygen and non-bridge oxygen, reducing structure strength of the system, and the viscosity of the system decreases from 0.103 to 0.044 Pa·s. Raising Ti<sub>2</sub>O<sub>3</sub> content depolymerizes the system, thereby reducing its viscosity. This study provides a viable pathway toward the efficient production of high-quality titanium slag.</p>

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The Effect of Ti2O3 Content on the Local Structure and Transport Properties of TiO2–Ti2O3–FeO System: Insights from Molecular Dynamics Simulations

  • Mingcan Yao,
  • Jiahao Lin,
  • Haohui Ye,
  • Helin Fan,
  • Ruixiang Wang,
  • Zhifeng Xu

摘要

The local structure and transport properties of molten titanium slag have critical effects on the efficiency of reduction reaction and the effect of slag-iron separation. The effect of Ti2O3 content on the local structure and transport properties of TiO2–Ti2O3–FeO System was studied by molecular dynamics simulations. The average bond lengths of Ti4+–O2−, Ti3+–O2−and Fe2+–O2− are 1.92, 2.07 and 2.04 Å, respectively. Ti4+ and Ti3+ ions are inclined to form [TiO6]8− and [TiO6]9− octahedra. [TiO6]8− and [TiO6]9− octahedra have two different connection modes: corner-sharing connection and edge-sharing connection. A small part of edge-sharing connections is transformed into corner-sharing connection for both [TiO6]8− and [TiO6]9−, reducing the overall structure strength of the system. For both [TiO6]8− and [TiO6]9−, the edge-sharing octahedral configuration is found to possess higher stability than the corner-sharing octahedral configuration. The diffusion coefficient decreases in the sequence: Fe2+ > Ti3+ > O2− > Ti4+. When the Ti2O3 content increases from 10 to 43 pct, tricluster oxygen and bridge oxygen gradually transform into free oxygen and non-bridge oxygen, reducing structure strength of the system, and the viscosity of the system decreases from 0.103 to 0.044 Pa·s. Raising Ti2O3 content depolymerizes the system, thereby reducing its viscosity. This study provides a viable pathway toward the efficient production of high-quality titanium slag.