Publications

Abstract not provided.

Controlling the properties of self-assembled nanostructures requires controlling their shape. Size-dependent shape transitions, frequently observed at nanolength scales, are commonly attributed to edge energy effects. To rigorously test such theories against experiment, quantitative atomistic calculations of edge energies are essential, yet none exist. I describe a fundamental ambiguity in the atomistic definition of edge energies, propose a definition based on equimolar dividing surfaces, and present an atomistic calculation of edge energies for Pd clusters. © 2006 The American Physical Society.

In this report we present a model to explain the size-dependent shapes of lead nano-precipitates in aluminum. Size-dependent shape transitions, frequently observed at nanolength scales, are commonly attributed to edge energy effects. This report resolves an ambiguity in the definition and calculation of edge energies and presents an atomistic calculation of edge energies for free clusters. We also present a theory for size-dependent shapes of Pb nanoprecipitates in Al, introducing the concept of ''magic-shapes'' defined as precipitate shapes having near zero elastic strains when inserted into similarly shaped voids in the Al matrix. An algorithm for constructing a complete set of magic-shapes is presented. The experimental observations are explained by elastic strain energies and interfacial energies; edge energies play a negligible role. We replicate the experimental observations by selecting precipitates having magic-shapes and interfacial energies less than a cutoff value.