Abstract

Design and modeling on nanoscale through computer simulations
	Inna Ponomareva, University of Arkansas

    
Computer simulations have recently become a powerful, necessary and sometimes the only tool for atomistic  exploration and understanding of the nanoscale phenomena. 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 phenomena and properties on nanoscale, provide their understanding and potential applications, help resolve controversies, complement and strengthen experimental research. An excellent example here is the simulation approach to the study of Silicon Nanowire structures and their many properties. Due to the rich variety of underlying atomic structures in these nanowires as well as the versatility of their properties and potential applications the computer simulations offer  a plethora of advantages such as: comparative study of properties of Nanowires with different atomic arrangements, identification of the best candidates for a diverse range of applications, investigating the sizes that are not currently feasible for the experimental research.    These will be illustrated by the study of mechanical and thermal properties of Silicon Nanowires. To demonstrate the full power and potential of simulations, a completely different class of materials such as ferroelectrics will also be considered.  We will show how the development and applications of atomistic techniques allow to resolve long-standing controversies such as, for example, soft mode behavior of the most studied in the literature ferroelectric BaTiO3. On the nanolevel, computer simulations allow one to discover new dipole patterns and domain structures, 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.   

Please come meet the speaker over refreshments from 3:45-4:10pm in the foyer on floor G above the lecture hall. All Welcome Host: Doerte Blume