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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium ICME Infrastructure Development for Accelerated Materials Design: Data Repositories, Informatics, and Computational Tools
Presentation Title Data Structures and Algorithms for Thermodynamic and Related Data in the Open Calphad Software System
Author(s) Bo Sundman, Ursula R Kattner, Mauro Palumbo, Suzana G Fries
On-Site Speaker (Planned) Bo Sundman
Abstract Scope The OpenCalphad software has been developed during a few years and is now available as a tool for thermodynamic calculations to material scientists. The main features of OpenCalphad are described in (1). The recent developments for property and phase diagram calculations will be presented and in particular the methods for storing and retrieving data from databases for different kinds of models as well as their use in calculations will be discussed. Some proposals to meet the need for developing a standard method to transfer data and results between different software for use in various applications will be made. This concerns not only thermodynamic data and model parameters but all kinds of materials properties that depend on temperature, pressure and composition for each phase in a material. (1) Sundman et al., "A free thermodynamic software", in Integrating Materials and Manufacturing Innovation, 4:1 (2015).
Proceedings Inclusion? Planned: A print-only volume


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