Resources
Paralyzer/Perple_X
Perple_X is a popular software package for calculating phase equilibria, written by Jamie Connolly (ETH Zürich). It is capable of handling a very wide range of diagram types in simple or complex chemical systems, and is commonly used for calculating (i) P-T, T-X or P-X pseudosections (e.g., here), (ii) path-dependent equilibria involving fractionation of certain phases (e.g., here) and (iii) rock properties for geodynamics simulations. A common criticism is that the core principle that makes Perple_X so flexible (the so-called pseudocompound approximation) can make it prohibitively slow. This is worst for calculations involving very complex phases (e.g. melt and some implementations of amphibole and micas), where the compositional resolution (which partly governs the 'quality' of the resultant diagram) needs to be reduced below ‘acceptable’ levels to get the program to run at all.
Paralyzer has been designed to significantly reduce this problem. It is conceptually simple: most phase diagrams can be calculated in multiple independent segments rather than a single large block, permitting simple parallelization of the calculation on multi-CPU computers (saving computation time). More importantly, splitting up the problem substantially reduces the total number of pseudocompounds required to describe complex minerals at any given resolution. The time saving associated with this can be very dramatic (~ one order of magnitude for common phase diagram calculations), and it permits the calculation of diagrams that simply wouldn’t be possible otherwise.
Implementation of Paralyzer is currently as a Matlab script that controls Perple_X’s free energy minimization program (vertex). There is effectively no learning curve for anybody who has used Perple_X and has a copy of Matlab – simply click ‘go’, and the script will take standard vertex input files, split them into a number of segments, run them in the most efficient way it can on a single or multi-CPU computer, and recompile the results into a single set of outputs. These can be analyzed as normal with the Perple_X programs werami and pssect. Eventually this might be exported to work without Matlab, but probably not in the very near future.
If you’re interested in using Paralyzer (which we strongly recommend for most phase diagram calculations), go here
If you want to learn more about Perple_X, go here
QuiB Calc
QuIB Calc is a MATLAB® script written by Kyle Ashley to estimate the pressure at which quartz inclusions were sealed by garnet. An overpressure can be retained in the inclusions after exhumation due to elastic differences between them and the host garnet. Raman spectroscopy of fully encapsulated quartz inclusions can retrieve the extent of this preserved over-pressuring. With associated temperature estimates, initial formation pressures may be calculated with QuIB Calc. The script provides a simple interface for ease of use and robust calculation with one of several elastic models. More information about the program is given in an associated paper, which can be found here.
If you’re interested in using QuiB Calc, get it here
Excel files
Mark has written a number of Excel spreadsheets and macros for a variety of purposes such as recognizing mineral phases from microprobe analyses and re-normalizing the analyses accordingly. Programs like this should always be used with extreme caution (and possibly cynicism), but links are here to both my Excel sheets and some that were written by other people and I have always found to be very useful.
AMS (Laser Ablation Data Reduction Software)
Determination of fluid inclusions compositions in the H2O-NaCl-CaCl2 system
This Microsoft Excel spreadsheet implements the model of Steele-MacInnis et al. (2011) to allow determination of fluid inclusion compositions in the H2O-NaCl-CaCl2 system using either combination of measured melting temperatures (Tm) or Tm plus microanalytical compositional data (XNaCl) (e.g., from LA-ICPMS). The model is applicable for fluid inclusions in which either ice, hydrohalite, halite or antarcticite (or other CaCl2 hydrate) is the last solid phase to melt.
Steele-MacInnis, M., Bodnar, R.J., and Naden, J. (2011) Numerical model to determine the composition of H2O-NaCl-CaCl2 fluid inclusions based on microthermometric and microanalytical data. Geochimica et Cosmochimica Acta 75, p.21-40.
Disclaimer
This is not a commercial program and as such it is distributed without any guarantee that it will compute the correct result for your problem. We would appreciate a notification by email if any problems are found (if the program crashes under some circumstance, or if it appears to calculate unreasonable results).
Determination of fluid inclusions compositions in the H2O-NaCl-KCl system
Download SALTY for Mac (Intel only)*
Download SALTY for Mac (PowerPC only)*
Description
This is a compliled Fortran program for determination of fluid inclusion compositions in the H2O-NaCl-KCl system based on microthermometric data for ice, hydrohalite, halite and/or sylvite. The program is described in detail in: Bodnar, R.J, S.M. Sterner and D.L. Hall (1989) SALTY: A Fortran program to calculate compositions of fluid inclusions in the system NaCl-KCl-H2O. Computers in Geosciences, v.15, no.1, pp.19-41.
* Mac users check the readme.pdf file attached to the download for instructions to load the gfortran libraries necessary to run the binary.