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Start of funding 01.07.2005
Computer modeling of deep Earth mineralogy and geochemistry
Dr. Gerd Steinle-Neumann
University of Bayreuth
Bayerisches Geoinstitut
Dr. Sofia Akber-Knutson
California Institute of Technology, Pasadena (CALTECH)
Institute Technology Div. Geol. & Planet.Sci.
The boundary layer between the Earth’s mantle and core, called D’’, has puzzled Earth scientists for decades. Insight into its complex nature is potentially provided by a recently discovered phase transition in MgSiO3 from a perovskite (pv) to an octahedral edge-sharing structure (post-perovskite - ppv). Due to the different structure ppv can potentially incorporate chemical heterogeneity in ways that have been ruled out for pv. This is particularly important for heat producing elements, responsible for driving viscous flow in the mantle, and noble gases which are tracers of the chemical evolution of the Earth. The computational challenge in studying the incorporation of such elements lies in the complex chemistry and low concentrations. Here we will establish the methodology for treating ab-initio computations with statistical physics and thermodynamics for complex systems, and attempt to automate the steps involved. We require high performance computer capabilities that will be available in the form of PC clusters at the University of Bayreuth and Caltech.