| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys III
|
| Presentation Title |
A Third Generation CALPHAD Description of Pure Nb |
| Author(s) |
Felicia Larsson, Lorenzo Fenocchio, Qing Chen, Gabriele Cacciamani, Malin Selleby |
| On-Site Speaker (Planned) |
Felicia Larsson |
| Abstract Scope |
This work presents a third generation Calphad description of pure Nb, in which the heat capacity is separated into different contributions, e.g., lattice vibrations, electronic excitations, and anharmonic vibrations. The purpose of the third generation models is to improve the current thermodynamic databases by incorporating more physical effects, using, e.g., DFT data. The Einstein model is used to model the harmonic contribution of the lattice vibrations. The liquid phase is described using the two-state model, which assumes that the liquid atoms are either in the liquid-like state or the amorphous-like state. The model parameters are fitted to experimental data and ab initio calculations. Furthermore, a new method for modelling metastable phases using ab initio calculations will be presented. A second Gibbs energy expression is used above the so-called instability temperature. In summary, a description of pure Nb is presented. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Temperature Materials, Modeling and Simulation |