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page last updated: 12.12.2011

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THERMOCALC Development

thermocalc is a thermodynamic calculation program written by Roger Powell (RP) for tackling mineral equilibria problems. It has two main components: the application itself, and the internally-consistent thermodynamic dataset it uses, stemming from Roger Powell’s and Tim Holland’s work. The mineral equilibria problems that can be addressed with thermocalc include inverse modelling ones (geothermometry/barometry using average PT), and forward modelling ones (calculating phase diagrams for model systems). For the latter, RP wrote a program—drawpd—that allows manually-assembled thermocalc output to be drawn in postscript.

The first thermodynamic calculation program with the name thermocalc was in spaghetti Fortran, written by Roger Powell in 1971. It went through various incarnations over the years, on everything from mainframes to a Hewlett-Packard programmable calculator (for RP’s 1978 book). In 1982, Tim Holland (TJBH) and RP started talking about the ‘best’ way of processing the available experimentally-determined mineral equilibria to constrain thermodynamic data, at a meeting they both happened to be attending in London. At that stage, TJBH was interested in the resulting thermodynamic data and what could be done with it, whereas RP was primarily interested in the statistical, mathematical and software problems involved. Although this distinction has blurred substantially in the intervening 25 years, RP is still the software person (as well as being responsible for the stats and maths involved), whereas TJBH develops the internally-consistent thermodynamic dataset.

The software is spelt with all capitals –thermocalc – to differentiate it from a more recent program, Thermo-calc, coming out of Uppsala, with which it is unrelated.

thermocalc and drawpd are all written in Pascal using Free Pascal on the Mac platform, and Delphi for the PC platform using the emulation software, Parallels on the Mac. RP uses Mathematica as an algorithm development tool.  

The Developers

Roger Powell

image Roger Powell

Roger Powell

Roger is currently an Australian Professorial Fellow at The University of Melbourne. Roger is interested in using maths, stats, chemistry, physics, computing and wine to solve geological problems, especially regarding metamorphic phase equilibria. A central part of this work is the collaboration with Tim Holland at Cambridge on the thermodynamics of minerals and application of the methodologies to rocks.

Roger is a Fellow of the Australian Academy of Science and an Editor of the Journal of Metamorphic Geology. He received the Mineralogical Society of Great Britain’s Schlumberger medal in 2007 and has received several ISI citation awards from Thomson Scientific.

Roger Powell received the 2009 Norman L. Bowen Award, shared with Tim Holland.

Less information about Roger can be found on his University of Melbourne homepage.

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Tim Holland

image Tim Holland

Tim Holland

Tim Holland is currently a Reader in petrology at the University of Cambridge. His main interests are the thermodynamics of minerals, the development and improvement of the internally consistent thermodynamic dataset that thermocalc and other software uses, and the application of mineral equilibria methods to rocks, especially in high-pressure orogenic belts.

Tim received the Mineralogical Society of Great Britain’s Schlumberger medal in 2001 and has received several ISI citation awards from Thomson Scientific.

Tim Holland received the 2009 Norman L. Bowen Award, shared with Roger Powell"

More information about Tim can be found on his University of Cambridge homepage.

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This Website

image Richard White

Richard White

This website was developed to act as a portal for those wanting to know more about how to use thermocalc to solve geologic problems. This website is hosted at the Johannes Gutenberg University of Mainz, and is maintained by Richard White.

Richard White is currently a Professor of Metamorphic Geology at the University of Mainz. Richard’s main interests are in the development of a-x relationships for minerals and the application of mineral equilibria modelling methods to metamorphic rocks.

Richard is an editor of the Journal of Metamorphic Geology.

More information about Richard can be found on his Mainz Uni homepage.

Comments, suggestions, reporting of errors or omissions regarding this webpage should be sent to Richard White

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