Computer Simulation of Phase Transitions and Orientational Order in Low-and High-molecular Ferroelectric Nano-Systems

T.O. Petrova, O.G. Maksimova, A.V. Maksimov, A.A. Nastuljavichus, O.S. Baruzdina, A.R. Baidganov
Cherepovets State University, RU

Keywords: ferroelectrics, films, layers, polymer coаtings, polarization, heat-capacity, susceptibility, adsorption

Summary:

A computer simulation of processes of polarization of the low-and high-molecular ferroelectric systems has been made by the Monte Carlo method. The developed program complex has been tested by the comparison with analytical calculations and experimental results. Results of the simulation showed that order parameter, heat-capacity, susceptibility and conductivity of the given systems depend on the ratio of temperature, constants of intra - and inter- molecular interactions and the strength of external electrical field. In the absence of the field, critical temperature of phase transition from the ordered state to a isotropic one depends on the constants of intra- and inter- molecular interactions. The threshold value of the field strength and hysteresis curves for have been calculated, a comparison with the experiment has been made. Surface energy of protective polymer coаtings for thin sheet steel in depending on temperature regimes of their drying has been calculated. It is shown, that in the mean field approach there exists a first order phase transition of the chains from the absorbed state to elongated one. This transition is accompanied by а sharp growing of fluctuations, a presence of intermediate metastable states, and jumps of degree of elongation, energy and heat-capacity of chains.