Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric materials
نویسندگان
چکیده
We study the growth process of ferroelectric materials by kinetic Monte Carlo simulations. An ionic model with long-range Coulomb interactions is used to model the relaxor single crystals. The growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions. An algorithm is developed in order to simulate growth under such a model, for which existing formalism of the kinetic Monte Carlo algorithm is inadequate. We study the growth rates and the order structure of the grown crystals as a function of temperature, chemical composition, and growth orientation. Tests of our algorithm on NaCl gave good results. Preliminary results on growth in Ba-based heterovalent binaries showed 1:2 ordering along the [111] direction over limited scales.
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