Study of Ionic Configuration and Reactivity of Slag Used for Iron and Steel Making by Measurement of EPMA Spectrum and Its Molecular orbital Calculation

用DV-X α分子轨道计算方法计算了SiO_2-CaO二元渣系的Si K_β和O K_α X射线发射谱，并与电子探针（EPMA）测量的结果进行了比较，在计算Si_2-CaO二元渣系的Si K_β和O K_<3p>α<2p>偏态密度（PDOS）时考虑了渣系的成分。计算得到的<3p>Si_2和O_<2p>PDOS随CaO含量的变化关系与测定的62.4mol%SiO_2-37.6mol%CaO和43.3mol%SiO_2-56.7mol%CaO二元渣系玻璃态的SiK_β和OK_α X射线发射谱符合得很好。本方法被发现提供了一个有用的手段，澄清的离子配置的变化与金属氧化物含量的渣，也理解的概念的碱度。

Si K_β and O K_α X-ray emission spectra of SiO_2-CaO binary slags simulated by theDV-Xα molecular orbital calculation were compared with ones measured by EPMA.The composition of the slag has been incorporated in the calculation of the Si_<3p> and O_<2p> partial density of states (PDOS). The calculated Si_<3p> and O_<2p> PDOS as a function of the CaO content agreed well with the measured Si K_β and O K_α X-ray emission spectra of the glassy state 62.4mol%SiO_2-37.6mol%CaO and 43.3mol%SiO_2-56.7mol%CaO binary slags. The present method was found to provide a useful means of clarifying the change in ionic configuration of the slag with metal oxide content, and also of understanding the concept of basicity.