Materials Understanding and Design from Atomistic Simulations

When: Thursday, September 08, 2011 at 4:00 pm
Where: DA 114
Speaker: Inna Ponomareva
Organization: University of South Florida
Sponsor: Physics Colloquium

Computer simulations have recently become a powerful, necessary and sometimes the only tool for atomistic exploration and understanding of materials. The wide range of the computational techniques available these days allow simulation of structures from just a few atoms to micron sizes as well as materials in the bulk form. Here we will show how the atomistic simulations can be exploited to discover new materials phenomena and properties, provide their understanding and potential applications, help resolve controversies, complement and guide experimental research. An excellent example here is the simulation approach to the study of multifunctional materials such as multiferroics and ferroelectrics. We will show how the development and applications of atomistic techniques allows to resolve long-standing controversies about such materials, discover new dipole patterns and domain structures at nanoscale, trace their origin and the ways to control their properties, investigate the potential applications of these novel forms. Exciting examples are: formation of nanostripes, nanobubbles and vortices in ferroelectric nanostructures and the way they can be utilized in the novel devices with superior performance characteristics. We will also discuss how atomistic simulations can be used to discover new potential of ferroelectric materials using electrocaloric effect exploration as an example.