Molecular Dynamics Simulations of Nanostructured Ferroelectric Perovskites

Abstract

The goal of this research project is to simulate monocrystalline nanostructures of ferroelectric perovskites via molecular dynamics modeling. Barium titanate and lead titanate will be used as primary models for this study. The model chosen for the simulations consists of a modern framework in molecular dynamics that allows the determination of atomic interactions dynamically according to the local structure. Thus, it is possible to take into account the atomic polarization effects in systems with defects, dopants, and domain walls. The project will mainly focus on numerical experiments of ferroelectric switching, on the calculation of hysteresis cycles, and on systematic studies of the influence of defects and dopants on dielectric properties.