SISGR -- Domain Microstructures and Mechanisms for Large, Reversible and Anhysteretic Strain Behaviors in Phase Transforming Ferroelectric Materials

[摘要] This four-year project (including one-year no-cost extension) aimed to advance fundamental understanding of field-induced strain behaviors of phase transforming ferroelectrics. We performed meso-scale phase field modeling and computer simulation to study domain evolutions, mechanisms and engineering techniques, and developed computational techniques for nanodomain diffraction analysis; to further support above originally planned tasks, we also carried out preliminary first-principles density functional theory calculations of point defects and domain walls to complement meso-scale computations as well as performed in-situ high-energy synchrotron X-ray single crystal diffraction experiments to guide theoretical development (both without extra cost to the project thanks to XSEDE supercomputers and DOE user facility Advanced Photon Source).

[发布日期] 2013-12-06

[学科分类] 材料科学（综合）

[关键词] Ferroelectric materials;Phase transformations;Domain mechanisms;Phase field modeling;Computer simulation