| About this Abstract |
| Meeting |
2017 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys V
|
| Presentation Title |
Phase Prediction via Ab-initio Monte Carlo Simulation for High-entropy Alloys |
| Author(s) |
Changning Niu, Wolfgang Windl, Maryam Ghazisaeidi |
| On-Site Speaker (Planned) |
Changning Niu |
| Abstract Scope |
Phase prediction from simulation can greatly assist the development of high entropy alloys (HEAs). The Monte Carlo algorithm provides a general method to find the stable phases of a material. An efficient Monte Carlo (MC) method using ab-initio energies is proposed for studies of phase formation in HEAs. We apply this MC method for multiple HEAs, e.g., HfNbTaTiZr and NiFeCrCoMn, and obtain stable phase predictions. Further density functional theory (DFT) calculations are performed to give insight into the prediction of phase stability of the HEAs. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |