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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium: Thermodynamics, Phase Equilibria and Kinetics for Materials Design and Engineering
Presentation Title On the Next Generation of Thermodynamic CALPHAD Databases
Author(s) Malin Selleby
On-Site Speaker (Planned) Malin Selleby
Abstract Scope With the increasing possibility to use DFT calculations and the development of computer power a new set of descriptions of the elements are being developed to replace those published in 1991. Different methods to extrapolate the solid to high temperatures and the liquid to low have been attempted. For the liquid the two-state model is used with a new extrapolation scheme for the liquid to high temperatures. Care must be taken to obey the third law also when describing the metastable states of the elements, stable and metastable end-members of solution phases, as well as compounds. With “new” elements the models for higher order systems must also be revised and improved. The partitioning order-disorder and the magnetic ordering models are also affected and therefore updated. The new models seem to be able to improve the thermodynamic descriptions. They have been applied to several unaries, binaries and a few ternary systems.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Hexagonal Close Packed Multi-principal-element Alloy Identified Computationally
Alloys, Processing, Applications, Models and Software: The Wide Domain of Gibbs Energies Sets Giving Impulse to Invention
Application of Calphad-based Computational Tools to Alloy Development for Additive Manufacturing
Calphad Applications and Challenges in Gas Turbine Coatings
CALPHAD Databases for Co-based Alloys
Computational Thermodynamics in Microstructure Modelling and Beyond
Developing CALPHAD Databases for Thermophysical Properties of Metals and Alloys
Development of a Comprehensive Diffusion (mobility) Database for Lightweight Magnesium Alloys
Diffusion Mobilities in Co-Ni-Al-Cr System
First-principles Thermodynamics of Refractory Alloys and their Oxides
How Can the CALPHAD Method Do Better?
Improvement of a CALPHAD Database for the Development of Next Generation TiAl Alloys by Targeted Key Experiments on High-temperature Phase Equilibria – The EU Project Advance
Industrial Applications of Thermodynamic and Kinetics Modeling
Interaction of Moving Grain Boundaries with Solutes in Alloys
Materials Property Databases Developed by the CALPHAD Approach and Their Applications in Materials Design
Measurements of Thermophysical Properties of Metals and Alloys as Input for Computational Thermodynamics
On the Intrinsic Alloying Behavior in the A and M Sublattices of MAX Phases
On the Next Generation of Thermodynamic CALPHAD Databases
Phase Equilibria and Interfacial Migration in Stressed Solids
Phase Equilibria in High-entropy and Complex-concentrated Alloys
Selected Observations of Microstructural Development in Additively Manufactured Metallic Alloys
The Application of Metastable Equilibria in the Analysis of Transformation Behavior
The Third Generation of CALPHAD Descriptions: Case Studies on Al-C and W-C
Thermodynamic Assessment of the Fe-B and Fe-B-C- Systems
Thermodynamic Modeling of Precipitates of Topologically Close-packed Phases
Thermodynamics at Equilibrium and Non-equilibrium – Genomic Tools for Materials Design
Tomorrow fcc Ordering Model
William Hume-Rothery Award Lecture: Phase Diagrams, Computational Thermodynamics and CALPHAD

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