Compatible domain structures in ferroelectric single crystals

Thesis

The aim of the current study is to develop an efficient model which can predict low-energy compatible microstructures in ferroelectric bulks and film devices and their dynamic behaviour. The results are expected to assist in the interpretation of microstructure observations and provide a knowledge of the possible domain arrangements that can be used to design future materials with optimum performance.

Several recent models of ferroelectric crystals assume low energy domain configurations. They are mainly based on the idea of fine phase mixtures and average compatibility, and can require intensive computation resulting in complex domain configurations which rarely occur in nature. In this research, criteria for the exact compatibility of domain structure in the form of a periodic multi-rank laminate are developed. Exactly compatible structure is expected to be energetically favourable and does not require the concept of a fine mixture to eliminate incompatibilities. The resulting method is a rapid and systematic procedure for finding exactly compatible microstructures. This is then used to explore minimum rank compatible microstructure in various crystal systems and devices. The results reveal routes in polarization and strain spaces along which microstructure can continuously evolve, including poling paths for ferro- electric single crystals. Also, the method is capable to generate all possible exactly compatible laminate configurations for given boundary conditions. It is found that simple configurations are often energetically favourable in conditions where previous approaches would predict more complex domain patterns. Laminate domain patterns in ferroelectrics are classified and corre- lated with observations of domains in single crystals, showing good agreement.

The evolution of microstructures under applied mechanical and electrical loads is studied. A variational method, which minimises the overall energy of the crystal is developed. A new concept of transitional “pivot states” is introduced which allows the model to capture the feature that the microstructure in ferroelectric crystal switches between possible domain patterns that are energetically favourable, rather than assuming one particular domain pattern throughout. This model is applied to study the hysteresis responses of barium titanate (BaTiO3) single crystals subjected to a variety of loads. The results have good agreement with experimental data in the literature. The relationship between domain patterns and ferroelectric hysteresis responses is discussed.

Authors: Tsou, N

• Publication date: 2011
• DOI: 10.5287/ora-m8jadvvqy
• Type of award: DPhil
• Level of award: Doctoral
• Awarding institution: Oxford University, UK
• Language: English
• Keywords: microstructure; ferroelectric; compatibility
• Subjects: Solid mechanics; Materials engineering; Materials modelling; Ceramics