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分子轨道计算模拟了SiO_2-CaO二元渣的Si K_β和O K_α x射线发射光谱，并与EPMA测量结果进行了比较。将炉渣成分纳入了Si_<3p>和O_<2p>状态偏密度（PDOS）的计算。计算得到的Si_<3p>和O_<2p> PDOS随CaO含量的变化规律与实测的62.4mol%SiO_2-37.6mol%CaO和43.3mol%SiO_2-56.7mol%CaO二元渣的Si K_β和O K_α x射线发射光谱吻合较好。本方法提供了一种有用的方法来澄清渣中离子构型随金属氧化物含量的变化，并理解碱度的概念。

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.