| About this Abstract |
| 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 |