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We further describe in detail the data structure and formalisms that are used in the OpenCalphad (OC) open source software and comment on databases. In this article, we review the current use of the CALPHAD software, the benefits from the availability of an open source software, and the requirements for use within the ICME framework. For example, Olson demonstrated the benefits of this approach for the development of new steels.

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As a result, the ability to couple a thermodynamic code with application software is an essential requirement for the realistic modeling of meso-scale simulations within the ICME framework. It has been long recognized that coupling CALPHAD thermodynamics with other physical models for kinetic simulations is useful for better understanding and improvement of many materials processes. The CALPHAD (Calculation of Phase Diagrams) method using thermodynamic and other physical property databases is currently the only method available for efficient calculation of the properties of multicomponent, multiphase systems with the accuracy that is required for commercial applications.

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Today, much of this is still done by an expensive trial and error method, relying on the skills and experience of the personnel in charge of the processes.

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In theory, it is possible to learn from a simulation how to control the external variables to obtain a microstructure with the desired properties of the material. Integrating thermodynamic calculations in a simulation of a manufacturing process gives information on the local state of the system, including heat evolution, volume changes, and chemical potentials, that may govern a diffusion process or the movement of a solid/liquid interface. Computational thermodynamics has been identified as an essential ingredient in ICME and MGI since it can provide input parameters to meso-scale methods such as phase field. Several theoretical methods, ranging from atomistic quantum-mechanics approaches to meso- and macro-scale models, are used together in what is now known as Integrated Computational Materials Engineering (ICME). Computational methods, coupled with traditional experimental methods, are essential for shortening the time-to-market of new products. The goal of the Materials Genome Initiative (MGI), announced in 2011, is to enable the development and deployment of new materials in ‘half the time and half the cost’. The introduction of new materials, or even minor changes in composition of a known material, often requires a long time for processing adjustments, and development of an entirely new material is even more challenging. Proper processing is required to achieve a well-designed microstructure and products with the desired properties. Today’s technology relies heavily on materials with complex compositions that often consist of several phases. The availability of the source code can greatly benefit scientists in academia as well as in industry in the development of new models and assessment of model parameters from both experimental data and data from first principles calculations.

The OC software is distributed under a GNU license. At present, no other high quality open source software is available for calculations of multicomponent systems using CALPHAD-type models, and it is the goal of the OC source code to fill this gap. This is important for coupling validated thermodynamic as well as kinetic data in such simulations for obtaining realistic results. The OpenCalphad (OC) software, discussed here, has a simple programming interface to facilitate such integration in application software. A number of CALPHAD software are available for the calculation of properties of multicomponent systems, and the majority are commercial products. CALPHAD calculations can be carried out as stand-alone calculations or can be carried out coupled with simulation codes using the result from these calculations as input. A large variety of data, such as phase diagram and solubility data, including consistent thermodynamic values of chemical potentials, enthalpies, entropies, thermal expansions, heats of transformations, and heat capacities, can be obtained from these databases. The CALPHAD (Calculation of Phase Diagrams) technique has made it possible to calculate properties of multicomponent systems using databases of thermodynamic descriptions with models that were assessed from experimental data. Thermodynamic data are essential for the understanding, developing, and processing of materials.

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