Modeling of the ZrO2-SiO2-Al2O3 phase diagram using simulation by the 3D computer model and the NUCLEA database

Abstract

The reliability of modeling of the ZrO2-SiO2-Al2O3 phase diagram up to the temperature 3000 K (melting of ZrO2) was illustrated using simulation by the three-dimensional (3D) computer model in comparison with the results of calculation by the NUCLEA database. For this purpose, the 3D computer model with three polymorphic modifications of ZrO2 and four modifications of SiO2 has been designed. The satisfactory agreement between both approaches as well as experimental studies of the ZrO2-SiO2-Al2O3 phase diagram was demonstrated while considering the features of isothermal sections and isopleths in the system under study.