Study of the O Kα X-ray emission spectrum of the SiO2–CaO binary slag by DV-Xα molecular orbital calculation

Abstract O K α X-ray emission spectra of SiO2–CaO binary slags simulated by the DV-Xα molecular orbital calculation were compared with ones measured by EPMA. The composition of the slag has been incorporated in the calculation of the O2p partial density of states (PDOS). The calculated O2p PDOS as a function of the CaO content agreed well with the measured O K α X-ray emission spectra of the glassy state 62.4 mol% SiO2–37.6 mol% CaO and 43.3 mol% SiO2–56.7 mol% 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.