Calculation of metastable immiscibility region in the Al2O3–SiO2system using molecular dynamics simulation

Abstract

The metastable immiscibility region in the Al2O3–SiO2system was calculated by conventional thermodynamic equations using thermodynamic parameters obtained from molecular dynamics simulation. The calculated miscibility gap has a consolute temperature of around 1500 °C at the critical composition of about 20 mol% Al2O3and spreads more widely towards the Al2O3-rich composition side than the SiO2-rich side. The calculated miscibility gap in this study showed a fair agreement with that reported by Banet al.[T. Ban, S. Hayashi, A. Yasumori, and K. Okada, J. Mater. Res.11,1421 (1996)] calculated by a regular solution model, but the present calculated region is somewhat narrower in the Al2O3-rich composition side than that reported by Banet al.