Simulation Of Ti-Si-N Surface Growth With Kinetic Monte Carlo

Ti-Si-N films with high hardness, good oxidation resistance or thermal stability,and gradually become the focus in the superhard materials. So we study the basic theoryof the growths of Ti-Si-N thin films, which has a very important guiding significancefor the development of new performance functional materials and optimize the qualityand property of the conventional thin-film materials. But in the past, the preparationexperimental of Ti-Si-N thin film study did not get the best process conditions. Particlemigration processing will be simulated by computer simulation techniques in this topic,and we want to get the effects of processing parameters on Ti-Si-N film morphology.This paper mainly has the following several aspects of research work：Firstly, in this paper, we will introduce the research status and development trendof the Preparation of Ti-Si-N film at home and abroad, in order to compare with thesimulation results from this paper. Many of the potential function models is introduced,and the two body potential are compared with those of the multi-body potential MEAM,in order to illustrates the advantage of using multi-body potential MEAM. Expound thegrowth process of the monolayer film, and then introduced the particle migration ways,at the same time we established all kinds of migration methods with Arrhenius(Arrhenius equation), thus providing basis for the future program.Secondly, in this program, we build a40*40two-dimensional Kinetic MonteCarlo model. The program used the periodic boundary conditions. And we consideredthe behavior of particles in the diffusion of the substrate surface, edge diffusion of theisland and evaporation of particles, interatomic potential energy calculation is used to bemulti-body potential MEAM. Then we discussed the program algorithm and flowchart.In this paper,it is the first time to apply MEAM potential function in the simulation ofthe deposition process of Ti-Si-N thin film that based on dynamic Kinetic Monte Carlomethod.Finally, the initial growth of the (110) surface of Ti-Si-N film is simulated. Through the membrane morphology, the defect rate and the number of particles on theisland analysis, we discussed the basal temperature and Si content and incidence rate ofTi-Si-N nanocomposite film, then compare the experimental results with simulationresults. To verify the effectiveness of the model is reasonable. Through the programsimulation, we obtained the following results: When the temperature is in the range of600K to800K, the defect rate of Ti-Si-N film decreases with substrate temperatureincreased. Then the defect rate increases with increased substrate temperature when thetemperature is higher than800K. With the increase of Si content, the size of the film issmaller than before. Deposition rate is mainly decided by the particle migration rate, thesmaller the deposition rate, film size is larger.