Simulation of material properties of amorphous carbon nitride with different nitrogen concentrations

Abstract

A theoretical model is proposed to simulate the structures of amorphous carbon nitride. An understanding of amorphous carbon nitride structures and properties is helpful for the synthesis and applications of this novel material. The influence of the nitrogen concentration on the cohesive energy, bulk modulus, and vibration density spectra was studied. An expression for the total cohesive energy of an atom group was established. The material structure can be simulated by minimizing the total energy of the atoms in the group. From the simulated structure of the material, many properties can be predicted. The results show that either high or low nitrogen concentrations in the carbon nitride led to a high bulk modulus. The vibrational spectra of carbon and nitrogen atoms depend on the nitrogen concentration. This theoretical model may help to identify an appropriate process to grow hard films with expected properties. © 1999 American Institute of Physics.