Molecular dynamics of the oxynitride glasses

Abstract

Parameterisations of pair-potential functions were developed by means of ab-initio energy hyper-surface mapping of AI₂O₃, SiO₂Si₃N₄, and AIN crystals. Molecular dynamics simulation was then performed for the 19.1Si₃N₄80.9Al₂O₃ melt. The poor glass forming ability was confirmed by the phase separation, observed in simulated structure.