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首页> 外文期刊>ISIJ international >Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy
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Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

机译：FeO-SiO 2 –V 2 O 3 炉渣的分子动力学模拟和FT-IR光谱表征

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摘要

The structure of FeO–SiO_(2)–V_(2)O_(3) slags with compositions of (1-x)(1.5FeO·SiO_(2))·xV_(2)O_(3) (x=0–20% mole fraction) was investigated in the molten and quenched states by using molecular dynamics (MD) simulations and Fourier transform infrared (FT-IR) spectroscopy. An empirical potential for the multi-component system has been developed in this work for performing MD simulations. The local atomic structures and the micro-heterogeneity in the molten slag have been systematically investigated using MD simulations. The bond length of V–O varies from 1.92 to 1.96 ? and the averaged coordination number of V (CN_(V–O)) increases from 4.50 to 4.96 with the addition of V_(2)O_(3). The simulation results revealed that the average Si–O–Si bond angle and the degree of polymerization both decrease with increasing amount of V_(2)O_(3), implying that V_(2)O_(3) may behave as a network-modifying basic oxide in the FeO–SiO_(2)–V_(2)O_(3) system. This was further confirmed by the FT-IR spectrum analysis, which shows that the silicate network dissociates with the presence of V_(2)O_(3).
机译：FeO–SiO_（2）–V_（2）O_（3）渣的结构为（1-x）（1.5FeO·SiO_（2））·xV_（2）O_（3）（x = 0–通过使用分子动力学（MD）模拟和傅里叶变换红外（FT-IR）光谱研究了在熔融和淬灭状态下20％的摩尔分数）。在这项工作中，开发了用于执行MD模拟的多组件系统的经验潜力。使用MD模拟系统地研究了熔渣中的局部原子结构和微观非均质性。 V–O的键长从1.92到1.96？随着V_（2）O_（3）的增加，V的平均配位数（CN_（V–O））从4.50增加到4.96。仿真结果表明，平均Si–O–Si键角和聚合度均随V_（2）O_（3）的增加而减小，这表明V_（2）O_（3）可能表现为网络-在FeO–SiO_（2）–V_（2）O_（3）系统中修改碱性氧化物。 FT-IR光谱分析进一步证实了这一点，该分析表明硅酸盐网络与V_（2）O_（3）的存在解离。

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