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Advanced Modeling Programs: Introduction to the THERMOCALC Mineral Equilibria Modeling Software Julie Baldwin, University of Montana; Dexter Perkins, University of North Dakota; and Dave Mogk, Montana State University What is it? THERMOCALC is thermodynamic calculation software for tackling mineral equilibria problems. It has two main components: the application itself, and the internally-consistent thermodynamic dataset it uses. The mineral equilibria problems that can be addressed with THERMOCALC include inverse modeling ones (geothermometry/barometry using average PT), and forward modeling ones (calculating phase diagrams for model systems). For the latter there exists a program - drawpd - that allows manually assembled THERMOCALC output to be drawn in postscript. Principles In the application of equilibrium to the calculation of phase diagrams, there are two approaches that can be followed: one based on the minimization of, the other being a derivative equivalent based on the solution of sets of non-linear equations.
The main non-linear equations involved are the 'equilibrium relationships': the relationships for balanced chemical reactions between the end-members of phases that are in equilibrium with each other. 0 = Δ G o +R T ln K In this, Δ G o is the Gibbs energy of the reaction between the pure end-members in the same structure as the phases in which they occur, K is the equilibrium constant, in terms of the activities of the end-members in their phases, T is temperature, and R is the gas constant. THERMOCALC follows this non-linear equation approach. Applications Phase Diagram Calculations Projections show stable invariant points and univariant reaction lines for all of the bulk compositions in a model system (e.g.
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Petrogenetic grids) (Fig. Show the mineral assemblages and ranges of mineral solid solutions at a specified P and T, for all the bulk compositions in the model system (e.g. The experiment 2010 movie torrent download. AFM diagrams) (Fig. Show just those phase relationships for a specified bulk composition (Fig. Axes can be P and T, or may reference a particular bulk composition line X (Fig. T-x pseudosection in KFMASH (+mu+q+H2O), for a composition line along which FeO:MgO varies, with X = FeO/(FeO+MgO), and Al 2O 3 = 41.89, FeO + MgO = 45.48, and K 2O = 12.63 (in mol%). This composition line goes through the composition used in Fig.