The algorithm of Monte Carlo growth simulation of PbTiO3 thin film

An algorithm for the simulation of the growth of PbTiO3 (abbreviated as PTO) thin film is presented in this paper, in which the active energy of different atoms is not only related to the local configuration, but related to the kind of the atoms of the configuration as well. The active energy was considered from the interactions between the ions, which are calculated by Coulombic potential. A pack of simulation software for PTO was developed. From the simulation it is obtained that the rate and temperature of deposition play a very important role in the initial process of the growth of PTO thin film, and with the rising of deposition temperature and the decreasing of deposition rate the size of the initial nucleuses gets larger and the number of them gets less.