About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Symposium
|
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Presentation Title |
Melting Temperature Prediction of High Entropy Alloys Asing Ab-initio Calculations |
Author(s) |
Saswat Mishra, Alejandro Strachan |
On-Site Speaker (Planned) |
Saswat Mishra |
Abstract Scope |
Many refractory complex concentrated alloys (RCCAs) have excellent high-temperature mechanical properties. Knowledge of the melting temperature of these alloys is critical from both applied and basic science points of view. Unfortunately, the experimental determination of the melting temperature of RCCAs is challenging. Thus, we use density functional theory-based molecular dynamics simulations to calculate the melting point of a representative RCCA alloy: equiatomic NbMoTaW. We obtain the free energy of the liquid and solid phases from their velocity power spectrum using the two-phase thermodynamic (2PT) framework to calculate the entropic contribution. We quantify various sources of uncertainties in this approach by comparing its predictions with large-scale simulations where the liquid and solid coexist in the same simulation cell. Our results indicate that the melting temperature of NbMoTaW is 3250±200 K and that the method can be extended to characterize the melting temperature of various RCCAs. |
Proceedings Inclusion? |
Undecided |