Atomistic Approach to Ordering Phenomena in Intermetallic Alloys

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The statistical mechanics of ordering in intermetallic alloys will be studied by performing numerical simulations and renormalization group calculations based on a model atomistic hamiltonian derived from the Hohenberg-Kohn density functional theory. The construction of the hamiltonian is based on the effective medium theory of chemical binding which provides a simple yet accurate description of the interatomic interactions mediated by the fermi sea of electrons in a metal. The specific systems to be studied include copper-gold binary alloys and aluminum based transition alloys which exhibit quasicrystalline structures. We will study both equilibrium and nonequilibrium phenomena. %%% The proposed research will conduct theoretical studies of the phase diagrams, including both equilibrium and kinetic effects, for two classes of alloys. The copper-gold system is a prototypical binary alloy which is well studied experimentally. The aluminum based transition alloys are of more technological importance and are of additional scientific interest due to the quasicrystalline phases which can form. The Principal Investigator has conducted preliminary work through a Research Opportunities for Women Career Advancement Award.