Institute of Mineralogy and Petrography
 
Home of THERIAK-DOMINO
THERIAK
DOMINO
by Christian de Capitani Navigation Window: Thermodynamics in Basel

Download newest version of Software (03.01.2012) (compiled 16.10.2012)


for Mac users and source code: (until further notice: this link also for Windows users)

demo

 Download Input and Databases for Figures in:
 de Capitani C. and Petrakakis K. (2010): The computation of equilibrium assemblage diagrams with Theriak/Domino software. American Mineralogist 95:1006-1016
 Figures2010MAC.zip (Line endings: 0A)    Figures2010WIN.zip (Line endings: 0D 0A)

What is the THERIAK-DOMINO software?

The THERIAK-DOMINO Software is a program collection written by C. de Capitani to calculate and plot thermodynamic functions, equilibrium assemblages and rock-specific equilibrium assemblage diagrams (elsewhere also called pseudo-sections). This collection includes the following programs:

Theriak, the heart of the collection, calculates the stable mineral assemblage and phase compositions for a given rock (bulk composition) at specified P,T conditions.

Domino may calculate (a) equilibrium assemblage diagrams with selectable axes (P, T, components activity and logarithms of components activity), (b) Pseudo-binary or pseudo-ternary phase diagrams, (c) Phase compositional isopleths as well as density, volume or modal amount distributions; (d) Distribution of rock bulk parameters.

Therbin and Therter calculate binary and ternary phase diagrams at constant P and/or T.

Thalia and Thermo calculate the phase or assemblage dependence of thermodynamic parameters on T or P or (binary) composition.

Guzzler and Explot are used to transform graphics information from the above programs to 'ready to use' postscript files that can be viewed on screen or printed to a hard-copy.

All programs are free for non-commercial purposes and may be used only at the user's responsibility.

The features of the current version (01.08.2009) comprise:

  1. Availability of executables for some operating systems as well as source code for programmers and developers

  2. On-line help, beside a completely reworked user's guide.

  3. Flexibility in tailoring file names according to user preferences.

  4. Scheduling of time consuming unattended calculations.

  5. Server installation (even over the net!).

  6. Compatibility with and portability from currently available thermodynamic databases.

Why THERIAK-DOMINO?

Results calculated by THERIAK-DOMINO are not better or worse that results calculated by other comparable programs. The quality of results depends merely on the quality of the input thermodynamic data and models as well as to user's choices rather than on the computational capabilities of modern software packages. Based on its approach to equilibrium by means of Gibbs free energy minimization (c.f. de Capitani & Brown, 1987) rather than solving complex and large equation systems, the Theriak-Domino software is exceptionally robust and fast. The equilibrium assemblage diagrams below (Fig. 1) were calculated and plotted without user intervention that might be a source of errors.


Fig. 1
Fig. 1: Examples of complex equilibrium assemblage diagrams (corresponds ± to pseudo-sections, but without the "pseudo") including complex solid solutions, fluids and (Fig. 1b) melts. Calculation and plot of these "ready-to-use" diagrams has been carried out with a 1.33 GHz PowerBook G4 running OSX in around 30 minutes.

The THERIAK-DOMINO software is capable of porting most thermodynamic data and models developed for THERMOCALC (Holland & Powell, 1998). The right figure reproduces satisfactorily Fig. 5 in Kelsey et al. (2004).

C. de Capitani


References

de Capitani C. and Brown T.H. (1987): The computation of chemical equilibrium in complex systems containing non-ideal solutions. Geochim. Cosmochim. Acta 51:2639-2652.

de Capitani C. and Petrakakis K. (2010): The computation of equilibrium assemblage diagrams with Theriak/Domino software. American Mineralogist 95:1006-1016

de Capitani C. (1994): Gleichgewichts-Phasendiagramme: Theorie und Software. Beihefte zum European Journal of Mineralogy, 72. Jahrestagung der Deutschen Mineralogischen Gesellschaft, 6,48.

Holland T.J.B. and Powell R. (1998): An internally consistent thermodynamic data set for phases of petrological interest. J. metamorphic Geol., 16: 309-343.

Kelsey D. E., White R.W., Holland T.J.B. and Powell R. (2004): Calculated phase equilibria in K2O-FeO-MgO-Al2O3-SiO2-H2O for sapphirine-quartz-bearing mineral assemblages. J. metamorphic Geol., 22: 559-578.


All programs are written in standard Fortran77. They are running on a DEC 3000 in Basel, some SUN Sparc stations in Bern, Zürich, Freiburg and Wien and on several PowerMacs all over the world.
The necessary system software are a fortran-compiler and a PostScript viewer.

Short description of the THERIAK-DOMINO Software


For a description please use the download-link.
A on-line description will be available as soon that it is ready.

Christian de Capitani


 Programs Folder WIN
 Programs Folder MAC