Numerical simulation of nucleation of diamond by ab-initio molecular dynamics

It is indispensable to understand the adhesion strength between the film and the substrate for evaluating the film integrity. In case of calculating the adhesion strength numerically, ab-initio molecular dynamics based on quantum mechanics is necessary. In this paper, in order to solve fundamental process of the nucleation of the diamond based on quantum mechanics, ab-initio molecular dynamics simulation of the nucleation of the diamond on the silicon substrate is conducted. Only one carbon atom is used for the simulation because fundamental process of the nucleation is requested to be shown. Two types of the silicon substrate, one consists of perfect crystal and the other has a point·defect, are used for the simulation and compared each other. Car-Parrinello method is used for ab-initio molecular dynamics calculation. The action of the carbon atom in the simulation, and the situation of the combination between atoms are shown.