Presidential Young Investigator Award

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Two projects will be initiated on this PYI grant: one involves improving ab-initio tight binding code for electronic structure and the other deals with pre-melting at surfaces. In the first project, the proposed code improvements using localized orbitals promise extremely fast calculations of the molecular dynamics of systems with up to 200 atoms. The method can presently handle s- and p-orbitals, but will be expanded to deal with d-orbitals so that transition element properties can be calculated. The improved code will be used to study adhesion at polymer-metal interfaces and the structure of nanoscale metallic clusters. The study of pre- melting of surfaces will focus on lead. The effective atom method will be used to calculate the Gibbs free energy of the bulk solid and the bulk liquid; the melting point will be obtained from this information. For a range of temperatures below the melting point molecular dynamics will be used to simulate several lead surfaces. %%% On this Presidential Young Investigator grant two projects in theoretical materials science will be initiated. The first will involve the improvement of a computer code to deal with transition metals which are important in many applications. This improved code will then be used to study adhesion at polymer-metal interfaces and the structure of nanoscale metal clusters. The study of the pre-melting of lead surfaces will improve our understanding of why the surfaces of metals often melt prior to the melting of the bulk materials. This has important ramifications in the processing of metals for a variety of applications.