THEORETICAL-STUDY OF SI K-BETA X-RAY-FLUORESCENCE SPECTRUM OF SIO2-NA2O BINARY SLAG BY DV-X-ALPHA MOLECULAR-ORBITAL CALCULATION

A new method has been developed to simulate Si K beta X-ray fluorescen ce spectra of SiO2-Na2O binary slags using the DV-X alpha molecular or bital calculation. The composition of the slag has been incorporated f or the first rime in the calculation of the Si-3p partial density of s tates (PDOS). The calculated Si-3p PDOS dealing with the Na2O content agreed well with the experimental Si K beta X-ray fluorescence spectra of the 50 mol%SiO2-50 mol%Na2O and 33.3 mol%SiO2-66.7 mol%Na2O binary slags. The present method was found to provide a very useful means of clarifying the change in shape of the X-ray fluorescence spectrum of the slag with the metal oxide content, and also of understanding the c oncept of basicity at the same time.