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.