Molecular dynamics investigation of temperature dependent structural and fracture properties of amorphous silicon nitride

Abstract

Silicon nitride presents good mechanical properties and thermal stability at high temperature. As the experiments have limitations in the micro-/nanoscale characterisation of structural and fracture properties at high temperatures, atomistic simulation is the proper way to investigate the mechanism of this unique feature. In the present paper, the structural and fracture properties of amorphous silicon nitride (a-Si3N4) were studied at temperatures up to 1500 K. The simulation results consist of experiments on radial distribution function, temperature dependent yield stress and Young's modulus. Based on the structural and mechanical results of α-Si3N4 at different temperatures, the structure–property correlations were discussed.