A Massively Parallel Time Domain Phase Field Model for Multi-domain Ferroelectric Device Simulation

TL;DR

This paper introduces a massively parallel 3D phase field model for simulating multi-domain ferroelectric devices, enabling large-scale, detailed analysis of domain dynamics under various boundary conditions.

Contribution

The work presents a novel massively parallel implementation of a 3D phase field model combining finite difference and finite element methods for ferroelectric device simulation.

Findings

Demonstrates linear scalability up to thousands of processors.

Reproduces experimental ferroelectric domain evolution.

Predicts a new mechanism for controlling domain size.

Abstract

In this work, we report a massively parallel and time domain implementation of the 3D phase field model that can reach beyond micron scale and consider for arbitrary electrical and mechanical boundary conditions. The first part of the paper describes the theory and the numerical implementation of the model. A mixed-mode approach of finite difference and finite element grid has been used for calculating the nonlocal electrostatic and elastic interactions respectively. All the local and non-local interactions are shown to scale linearly up to thousands of processors. This massive parallelization allows us to directly compare our results with multiple experiments at the same size scale. The second part of the paper presents results of ferroelectric switching in devices based on the multi-ferroic BiFeO$_{3}$. We have particularly emphasized the importance of charge driven domain growth and the effect of electrical boundary conditions that explain the temporal evolution of ferroelectric domains observed in recent experiments. We also predict a mechanism of controlling domain size in the multi-domain ferroelectric switching that could be useful for practical applications.