PI - Li, University of Nebraska at Lincoln Project Summary - SGER: Investigation of Domain-Engineered Ferroelectrics
Motivations and Objectives: The goal of this exploratory research plan is to develop a multi-scale modeling framework for domain engineered ferroelectrics. These are exciting times for ferroelectrics from both scientific and technological perspectives. On one hand, quantum mechanical calculations provided us tremendous insight on the fundamental origins of ferroelectricity; on the other hand, significant progress has been made to fabricate ferroelectric nanostructures, which are envisioned to possess novel and superior functional properties. These advances highlight the importance of multi-scale microstructural phenomena in ferroelectrics, which ultimately determine their macroscopic functional properties, yet are beyond the capability of quantum mechanical calculations. As such, we propose a multi-scale modeling framework, which will not only provide a deep understanding of ferroelectrics at multiple length scales, but will also enable the design and optimization of domain engineered ferroelectrics. This is a high-risk exploratory investigation due to the difficulty in understanding the fundamental size effects at different length scales. Yet it offers high-payoff if successful, which could lead to leading to novel ferroelectric materials and devices.
Proposed Research: To accomplish our goal, we propose three major research themes: (1) Establishing a fundamental understanding of the nanoscale phenomena in erroelectric, including the effect of domain walls and domain wall motion. (2) Developing a multi-scale theory for ferroelectrics that incorporates the nanoscale phenomena to analyze the complicated microstructural phenomena in ferroelectrics. The equilibrium domain configuration will be determined first using energy minimization, and the evolution of domain configuration will then be simulated based on the motion of domain walls. Homogenization techniques will be adopted to analyze the structure-property relationships, and a combined top-down and bottom-up approach will be developed to enable the modeling and simulation of ferroelectrics across different scales. (3) Analyzing, designing and optimizing the domain engineered ferroelectrics using the multi-scale modeling framework we propose to establish, including ferroelectric single crystals and nanocrystalline ferroelectric ceramics, with the objective to identify the optimal domain structures for superior functional properties.
Intellectual Merit: The intellectual merit of this project lies in the multi-scale modeling framework we propose to develop, which will lead to a fundamental scientific understanding on ferroelectrics at multiple length scales that is currently lacking. The insight obtained will be used to enable the design and optimization of domain engineered ferroelectrics for superior functional properties, and as a result, technology innovation in ferroelectric devices and systems is expected.
Broader Impact: We also envision the broader impact of this project due to the expected property enhancement in ferroelectrics, widely used as sensors and actuators in structure health monitoring, biomedical devices, and anti-terrorism systems. In addition, through a series of education activities, we will encourage students into science and engineering, and train undergraduate and graduate research assistants. As a result, more students will be attracted into science and engineering to meet the evolving demand of skilled workforce in U.S. economy.
