ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Open CALPHAD, a free software for thermodynamic calculations

Date: 07.06.2012
Time: 2:50 p.m.
Place: CALPHAD XLI, Berkeley, USA

Suzana Fries
Ursula Kattner, Department of Metallurgy Division, National Institute of Standards and Technology, Gaithersburg, USA
Mauro Palumbo
Bo Sundman, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden

As presented at the last Calphad meeting in Rio de Janeiro work has been ongoing to develop a free software for thermodynamic calculations for scientific calculations. The intention of this is to allow interested scientists to develop of more fundamental models to incorporate results from DFT calculations as well as provide scientists interested in materials simulations, like phase transformations, a flexible and reliable software using consistent thermodynamic databases.

An additional intention is to initiate work on a new set of databases with models that will give a continuous description of the pure elements from 0 K up to high temeratures and pressures, avoiding awkward breakpoints at real or fictious transformation temperatures.

A free software available as source code will make it easier to implement new models for magnetism, add new properties like lattice parameters, elastic constants etc. Also nonthermodynamic properties like mobilities, viscosities, electrical resistance, etc. can be modelled as composition dependent in the proposed database structure. The source code written in Fortran 08 and C++ can also be included in various free application software.

The current status of the development will be presented and the first official release is planned before the end of the year. At this stage the project initiators are interested in inviting experienced users of thermodynamic software and software developers to give feedback join the development work using a preliminary test version.

The project has now a home page, http://www.opencalphad.org, where news and additional information will be posted regularly.

Supporting information:

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