About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Symposium
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2nd World Congress on High Entropy Alloys (HEA 2021)
|
Presentation Title |
Computing Thermodynamic Properties for Reduced Activation High Entropy Alloys |
Author(s) |
Ying Zhou, Prashanth Srinivasan, Fritz Körmann, Roger Smith, Pooja Goddard, Andrew Ian Duff |
On-Site Speaker (Planned) |
Prashanth Srinivasan |
Abstract Scope |
A methodology is presented for computing the thermodynamic properties of multicomponent alloys. By calculating free energies using density functional theory (DFT), the thermodynamic properties can be computed up to the melting point. To achieve this a two-stage up-sampled thermodynamic integration using Langevin dynamics (TU-TILD) approach is applied to calculate the vibrational free energy. This method is a development of up-sampled thermodynamic integration using Langevin dynamics (UP-TILD). By including machine learning potentials (MTP) as intermediate reference states in the integration, the efficiency can be improved by orders of magnitude compared to a more conventional thermodynamic integration method.
The TU-TILD method is applied to the low activation TaVCrW system as a first application of the approach in computing the full free energy-surface and thermodynamic properties of a compositionally-complex alloy. The thermal expansion, heat capacity and other properties will be reported at the meeting and compared with experiment. |
Proceedings Inclusion? |
Undecided |