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This past year, the authors have been working on several problems associated with defects in crystals and small structures. In one series of studies, they have been investigating the structure and energetics of surfaces as a function of surface orientation. One of the goals of their present research is to model non-topological defects in crystals and very small structures using elastic models as parameterized using atomistic calculations. In order to do this, they need to make sure that the atomistic and elastic models describe the same bulk system. To this end, they have developed a set of Embedded Atom Method interatomic potentials that produce an elastically isotopic perfect fcc crystal. In another project they evaluated the accuracy of the Free Energy Minimization Method. Another goal is to understand the effect of small system size on the behavior of materials. To that end, they have been performing simulations on the structure and thermodynamics of small spherical clusters of atoms and thin films, as a function of systems size. Recently, they have extended these calculations on small systems to alloys where appropriate focus is on surface segregation. Finally, they have been working to understand the effects of strain energy on the thermodynamics of a new class of highly distorted materials -- nested fullerenes

Atomistic and elastic analyses of defects and small structures. Annual report