Calculation of metastable immiscibility region in the Al_2O_3-SiO_2 system using molecular dynamics simulation

摘要

The metastable immiscibility region in the Al_2O_3-SiO. system was calculated by conventional thermodynamic equations using thermodynamic parameters obtained from molecular dynamics simulation. The calculated miscibility gap has a consolute temperature of around l500 deg C at the critical composition of about 20 moI Al_2O_3 and spreads more widely towards the Al_2O_3-rich composition side than the SiO_2-rich side. The calculated miscibility gap in this study showed a fair agreement with that reported by Ban et al. [T. Ban, S. Hayashi, A. Yasumori, and K. Okada, J. Mater. Res. 11, l421 (l996)1 calculated by a regular solution model, but the present calculated region is somewhat narrower in the Al_2O_3-rich composition side than that reported by Ban et al