The Formation Of Ti-Si-N Nanostructures By Kinetic Monte Carlo Simulation

In the course of study of high hardness mechanism of TiSiN film, we expect toreproduce high hardness of the film. Firstly we used the first principle package tocalculate the particle transitions activate enegys under different circumstances, andthen took the variety of datas as the potential which were applied into the KineticMonte Carlo simulation. We useed the C#language as a programming tool to writeKMC program. The purpose of simulation is to select the appropriate parameters forexperiments including deposition rate, temperature, and to observe the process ofparticle migration activitie and the conformational change of thin film growth.For the time being, observation of microscopic particles migrate event by existinglaboratory equipment can not be achieved, so using computer simulation is a moreeffective way to deal it. KMC is a probability statistical method. When gets some ofthe basic behaviors,we can get some macro results by a large number of randomrepeat tests.Before the KMC simulation,we set a library which contains various migrationspotential energy of three kinds of particles in different situations and took ABcombination method to select potential library. This puts the first-principlescalculation results and KMC combined. At beginning,we made a certain thicknessTiN lattice substrate, created a small island (2*2) on the substrate surface, set differentreference conditions like temperature, deposition rate and then whereabout differentparticles randomly around the island.We had got some simulation results as follows:(1) With increasing temperature, the island’s morphology chang form random todiamond structure.When Temperature is higher than700K, the growth of the islandchanged from the <001> to <111>.(2)The lower deposition rate is, the higher the density of the deposited film.0.05fm is the best film deposition rate.(3) When the temperature gets more than1200K, the film is damaged, and theentropy becomes huge. Island size reaches the maximum at800K，then single-particlemigration and particle migration events can be activated on the deposition surface.