ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


An open source thermodynamic software and database structure as backbone for application software in materials science

Date: 10.07.2013
Place: 2nd World Congress on Integrated Computational Materials Engineering (ICME), Salt Lake City, USA

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

Calphad thermodynamic software and databases are important tools for materials and processing development as they can calculate properties outside the equilibrium state. An obstacle to wide application and further development of the Calphad technique is that most software and databases are proprietary and cannot be modified or easily integrated into new applications by users. In this presentation the “Open Calphad”(OC) initative will be described which offers high quality free software and a flexible database structure. The software has an easily extendable facility for users to include modeling of any kind of phase property as function of temperature, pressure and phase constitution of a material. A large number of models for the composition dependence of different kinds of phases have been developed within the Calphad community which will be available within OC. The OC initiative has also the ambition to provide high quality assessments of key binary and ternary systems.

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