Harnessing petascale computing to elucidate fundamental mechanisms driving nanopatterning of multicomponent surfaces by directed irradiation synthesis

Jean Paul Allain, University of Illinois at Urbana-Champaign

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Directed irradiation synthesis of nanostructures on compound surfaces has tremendous potential as a method for rationally designing advanced nanomaterials in a single process step. However, development of this technique has been limited by a lack of fundamental computational modeling, which is necessary for both multiscale modeling and targeted experimental efforts. We propose to use molecular dynamics to simulate ion bombardment of a large-cell GaSb surface (150×150×10 nm³ volume, ~10⁴-10⁵ impacts) to decipher the ion-induced compositional mechanisms that drive nanopatterning, such as three-dimensional phase segregation on the morphological length scale. This project will only be possible through the use of highly-parallel petascale computing power available in the form of Blue Waters, as the scale of the simulation would require decades to run on a smaller system and would thus be infeasible. This work will ultimately lay a foundation for building up scalable manufacturing techniques for nanomaterials to be used in areas as diverse as biomaterials, semiconductor fabrication, or energy applications.