Non-Perturbative Numerical Studies of Lattice-Gas Models in Materials Science

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9634873 Rikvold This research involves the study of the statics and dynamics of several lattice-gas models with applications in materials physics and chemistry using non-perturbative numerical techniques and analytical methods of statistical mechanics. The project consists of two parts: (1) a study of equilibrium and nonequilibrium aspects of ordering and fluctuations in electrochemical adsorption, and, (2) a fundamental study of metastable phases of matter and their modes of decay. Both parts of the research cross traditional boundaries of physics, chemistry and materials science and will require the use and development of novel computational algorithms. %%% This theoretical research is comprised of two parts. One part will apply various models to study the adsorption of molecules to the surface of materials due to electrochemistry. This electrochemical adsorption is fundamental to a number of processes including electrodeposition of metals (electroplating), corrosion and batteries. While there has recently been an upsurge in the available experimental data, there has been a dearth of modeling to interpret this data. The second part of the research will study fundamental issues of phases of materials which are neither stable nor unstable. These unusual metastable states of matter are of high interest in helping to understand the transition between stable and unstable states. They are also of interest in their own right and apply to such systems as superheated steam. ***