Phase-field simulation of 90 degree ferroelectric domain formation and defect-related domain switching

In the field of computational materials science, there is a growing demand for fast, large-scale calculations with advanced features, which requires sustained resources to build. The phase-field method has become the method of choice for simulating microstructural pattern formation.

One of its main advantages is that time-dependent simulations become feasible, which makes it possible to address long-standing questions of pattern stability and pattern evolution. It has been shown that the phase-field method based on Ginzburg-Landau-Devonshire theory is a powerful tool for predicting the formation of domain structures under different boundary conditions, and the structure-property relationship learned from phase-field simulations can be utilized to design high-performance ferroelectrics. In this topic, we will implement the time-dependent Ginzburg-Landau (TDGL) equations using semi-implicit spectral method in commercial Matlab or open-source Python. Especially, the following tasks will be included:

  • Phase-field simulation of 90 degree ferroelectric domain formation and it’s evolution under electric fields.
  • Simulation of properties such as polarization and strain loops.
  • Exploring the influence of defects (eg. dislocation, dislocation loops) on domain switching.
  • Visualization of simulated results using open-source Paraview.

Supervisor & Contact: Dr. Fangping Zhuo,

Simulated 90 degree domain patterns of BaTiO3 single crystal
Simulated 90 degree domain patterns of BaTiO3 single crystal