一种实验炼钢渣的穆斯堡尔谱研究

Mossbauer study of an experimental steelmaking slag

一种实验炼钢渣不同炉次样品的室温透射穆斯堡尔谱由两组裂距较大的四极分裂双峰和一组裂距较小的双峰组成,它们分别相应于具有不同微观环境的Fe^(2+)和Fe^(3+)。参照文献中已知Fe_xO的穆斯堡尔谱数据,可确定该渣中的主要含铁相为Fe_xO。X射线衍射相分析给出相同的结果。按亚谱的面积比计算出Fe^(2+)和Fe^(3+)的相对含量分别为85％和15％左右。进一步选取与样品晶体结构相联系的原子簇模型。用MS-X_α方法做出自洽场分子轨道理论计算所得铁离子处的电子密度值与实测穆斯堡尔谱的同质异能移基本符合。

The Mossbauer spectra of some slag samples were measured at room temperature. The spectra are fitted with three quadrupole split doublets which refer to Fe2+and Fe3+ with different micro-environments. According to the Mb s sbauer spectrum data of FexO in literatures, the main substance in the slag samples is considered to be FexO. An X-ray diffraction analysis gave the same result. The relative content of Fe2+ and Fe3+ ions in the slag, calculated according to the corresponding sub-spectra area ratio,is 85% and 15% respectively for some different samples. The SCF MS- Xα method was used to compute charge densities and electric field gradients at nuclear site. An agreement was obtained between the calculated charge densities and the measured isomer shifts. However, the calculation should be improved for a better consistence between the calculated electric field gradients and the measured quadrupole splits.