Theoretical Study of Si K_β X-ray Fluorescence Spectrum of SiO_2-Na_2O Binary Slag by DV-Xα Molecular Orbital Calculation
A new method has been developed to simulate Si <I>K</I><SUB>β</SUB> X-ray fluorescence spectra of SiO<SUB>2</SUB>–Na<SUB>2</SUB>O binary slags using the DV-Xα molecular orbital calculation. The composition of the slag has been incorporated for the first time in the calculation of the Si<SUB>3p</SUB> partial densitiy of states (PDOS). The calculated Si<SUB>3p</SUB> PDOS dealing with the Na<SUB>2</SUB>O content agreed well with the experimental Si <I>K</I><SUB>β</SUB> X-ray fluorescence spectra of the 50 mol%SiO<SUB>2</SUB>-50 mol%Na<SUB>2</SUB>O and 33.3 mol%SiO<SUB>2</SUB>-66.7 mol%Na<SUB>2</SUB>O 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 concept of basicity at the same time.
- Materials transactions, JIM
Materials transactions, JIM 38(8), 724-730, 1997-08
The Japan Institute of Metals