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TiO2-FeO-Ti2O3體系熔體局域結構和輸運性質的機器學習分子動力學模擬

Machine Learning Molecular Dynamics Simulations of Local Structure and Transport Properties of TiO2-FeO-Ti2O3 Melt

  • 摘要: 鈦鐵礦還原熔煉過程存在反應速率不高、渣鐵分離不好、鈦渣質量不優的問題。鈦渣熔體輸運性質的調控是實現高品質鈦渣高效制備的關鍵。本論文采用神經網絡訓練得到機器學習勢函數,并根據原子力和體系能量驗證其準確性。本論文采用獲取的機器學習勢函數,開展了TiO2-FeO-Ti2O3體系的局域結構和輸運性質的分子動力學模擬。結果表明:TiO68-八面體和TiO69-八面體參與網絡骨架的構建,TiO68-八面體的穩定性大于TiO69-八面體。不同FeO含量下,體系中TiO68-和TiO69-占比都占主導地位。當FeO含量從5%增加到19%時,體系中團簇氧和橋氧向非橋氧和自由氧轉變,體系的DSC值從1.37降低到0.62,Q4、Q5和Q6轉變為Q0、Q1、Q2和Q3,DOP值從4.34降低到1.84。當FeO含量從5%增加到19%時,體系的復雜度和聚合度降低,網絡骨架的整體強度降低,體系的黏度值從0.043 Pa·s降低到0.037 Pa·s。本論文的研究結果將為高品質鈦渣的低碳、高效制備奠定理論和技術基礎。

     

    Abstract: There are some problems in the reduction smelting process of ilmenite, such as low reaction rate, poor separation of slag and iron, and inferior quality of titanium slag. The control of the transport properties of titanium slag melt is the key to achieve the efficient preparation of high-quality titanium slag. This work uses neural network to obtain machine learning potential function, and verifies its accuracy according to atomic force and system energy. In this work, the molecular dynamics simulation of the local structure and transport properties of TiO2-FeO-Ti2O3 system is studied by using the obtained machine learning potential function. The results show that TiO68- octahedron and TiO69- octahedron are involved in the construction of network skeleton, and the stability of TiO68- octahedron is higher than that of TiO69- octahedron. Under different FeO contents, the proportions of TiO68- and TiO69- octahedron in the system are dominant. When the content of FeO increases from 5% to 19%, the tricluster oxygen and bridge oxygen in the system are transformed into non-bridge oxygen and free oxygen, the DSC value of the system decreases from 1.37 to 0.62, Q4, Q5 and Q6 are transformed into Q0, Q1, Q2 and Q3, the DOP value decreases from 4.34 to 1.84. When the content of FeO increases from 5% to 19%, the complexity and polymerization degree of the system decrease, the overall strength of the network skeleton decreases, and the viscosity value of the system decreases from 0.043 Pa·s to 0.037 Pa·s. The results will lay a theoretical and technical foundation for the low-carbon and efficient preparation of high-quality titanium slag.

     

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