About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
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Symposium
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Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
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Presentation Title |
CALPHAD Modeling of Phase-based Properties |
Author(s) |
Ursula R. Kattner, Carelyn E. Campbell |
On-Site Speaker (Planned) |
Carelyn E. Campbell |
Abstract Scope |
Computational, predictive tools greatly add to the information from traditional data sources. Within computational thermodynamics the CALPHAD method has established itself as a pillar for computational materials and process design. Recently, the CALPHAD method has been expanded beyond modeling of thermodynamics and diffusion mobility to include many other phase-based properties. The general methodology is description of the compositional dependence using the same models as those for thermodynamic properties. Some CALPHAD models are very complex because they are designed to describe special effects, such as chemical order, and require determination of many model parameter values. However, this model complexity may not be necessary for accurate description of all phase-based properties. For example, the effect of chemical order on the molar volume can be minimal while it can be significant for other properties, such as electric or thermal conductivity. An overview of model requirements will be presented. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, |