Quantum Mechanical Calculations of Potential Surfaces and Applications to Mineral Physics and the Kinetic Theory of Petrologic Processes

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Theoretical and experimental work on the atomic description of geochemical processes will be continued. The current theoretical development makes it possible to tackle problems as varied as the structure of silica glass, the adsorption of water on silicates, the nature of zoning during crystal growth, the high pressure behavior of melts, the aqueous dissolution of feldspars, the growth of forsterite from its melt and the equation of state of minerals truly from first principles. With the purpose of establishing widely usable models in thermodynamics and kinetics, the proposal plans to continue the task of obtaining high quality quantum mechanical results on the bonding in silicates. The quantum mechanical results are the incorporated into potential energy functions. These functions are employed in molecular dynamics and monte carlo simulations, which relate the atomic physics to the macroscopic thermodynamic and kinetic phenomena of interest to earth scientists. The high pressure experimental research will be continued in support of the theoretical studies.