Simulation for thermal processing of amorphous carbon nitride

A simulation model is established to study the amorphous structure of carbo n nitride under thermal processing. The method of our simulation involves t he consideration of material cohesive energy, which can determine the confi guration of atoms in the matrix. The thermal treatment of the material is c onsidered as a Markov process with a transition possibility determined by G ibbs distribution. Upon the simulated structure of amorphous carbon nitride matrix, the bulk modulus of the material can be calculated. More detailed study such as sp(3)/sp(2) ratio of carbon and nitrogen vibration density sp ectra of the material can be calculated by counting atoms with different ty pe and vibration frequency. The influence of an annealing process on the pr operties of amorphous carbon nitride has been shown. According to our simul ation, annealing can increase the number of sp(2) hybridised carbon atoms a nd lower the bulk modulus. The simulation method can provide a way to study the novel material properties and the results can help experimentalists de sign their synthesis process.