The Research On Simulation Of Ti-Si-N Surface Growth With Off-lattice KMC And Parallel Computing

The recent researches show that nano-technology may provide a new promise to the strength and toughness of materials. Ti-Si-N nanometer composite coating is a special example to theis point, which has super high hardness, good resistence to high temperature and oxidation, small friction coefficient, large modulus of elasticity. But the atomic structure and the formation mechanism of the nano-composite and the mechanism of the superhardness have not disclosed by the proviouse experiment researches. Therefore, in this research, the simulation and calculation method were used to try to investigate the influence of different process parameters on the microstructure of the film and the diffusion behaviour of deposited adatoms.Based on the previouse simulation works, in this research the simulation code has been further developed. And the film growth process has been simulated with this three-dimension off-lattice Kinetic Monte Carlo (KMC) code. The following work has been done:1,The 3-D off-lattice KMC simulation code has been improved with the visual studio .NET programme mode, the date base technique, and the multi-threade technique. With these improvements, the implementation of the simulation program was stable, the simulation has been speeded up obviously, and the simulation result was credible.2,Using NET Remoting technology to achieve networks parallel calculation of inter-Application Domain PC Cluster compute networks accelerates computing speed of the simulation program.3,The roughness and situation of forming core is identified to the deposited particle. Analyze effect of the different parameters to the micro-structure of the film. The simulation result shows that the temperature mainly affect the moving velocity of particle, and the higher the temperature, the particle grow more trendly in layer; the content of Si can accelerate the particle forming the core, and the higher the Si content, the smaller the particle deposition rate.this effcet is similar with the temperature calculates interval of falling particle.However, Morse potential is a kind of experiential atomic pair potential, the accuracy to be further improved. Films performance depends primarily on micro-structure, so, researching the simulation structure and the properties is necessary.