Basing On Ab Initio Calculation Results To Improve The Potential Calculation Of Ti-Si-N

As the development of quantum mechanics theory and computer calculating, more people attach importance to computer simulation in researching the performance and configuration of material, but the micromechanism, physical and chemical property was decided by the potential among atoms, and it is the base of the whole computer simulation in atom level. Solid materials have a mass of atoms and electrons, even numberless, and those particles have reciprocity to each other, as the complexity of materials and the different type of reciprocity among particles, it is very difficult to acquire a potential which have high precision and appropriate to all kinds of material.So, basing on a definite model to develop an experiential potential, become a indispensable method in material researching. The preparation technics of Ti-Si-N is simple,and the Ti-Si-N thin film is wearable and have high rigidity,so, the potential precision of Ti-Si-N became a key process in computer simulation of Ti-Si-N.Ab initio calculating have no adjustive xperiential parameters, an obtain the electronic configuration by resolve Schr?dinger equation,it can be used in forecasting the element, configuration and performance of material,designing new material which have special performance, simulating many task which experimentation can never do.Now,as the researching object become more smaller,especially the rising of nanometer material,it is possible to contrast the ab initio calculating results and experimentation data.The main work of this thesis:1.basing on ab initio calculations(Density Function Theory,DFT)calculated the adsorption energy of single atom Ti,Si,N on TiN(001) surface;2.Basing on Morse potential to review the PES of Ti,Si,N on TiN(001) surface;3.find out and compare two different result between experiential potential and ab initio calculations, then, adjust the parameter in Morse potential, calculate once again, reduce the difference gradually till the result settle for the KMC simulation, and then apply the optimized potential into the model which calculating single atom transfer around/along/down island on the surface of TiN(001), observe the path of the transfer atom, compare with ab initio method. And validate the rationality of the parameter calculated previously. According to the contrast results,we found that although the optimized parameters are more accurate than the default,but when it was used in the model which have island,the results is not satisfying,so, try to apply two groups of parameter is one of the most feasible method to deal with two kinds of adsorption surface.