Unified interatomic potential for zircon, zirconia and silica systems
Abstract
We report the development of a unified force field with high transferability and reliability to model both structures and mechanical properties of ZrSiO4, ZrO2 and SiO2 based on the success of the BKS potential for SiO2 (van Beest et al., Phys. Rev. Lett., 1990, 64, 1955). The thermal expansion, relative stability and phase transition properties are consistent with