About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
O-13: Revisit the VEC Criterion with High-throughput Ab Initio Calculations: A Case Study with Al-Co-Cr-Fe-Ni System |
Author(s) |
Songge Yang, Yu Zhong |
On-Site Speaker (Planned) |
Songge Yang |
Abstract Scope |
Valence electron concentration (VEC) was treated as a useful parameter to predict the stability of solid solution phases. However, the available experimental data to support this criterion is far from enough. In the current study, the high-throughput ab initio modeling is applied to investigate the relative stability of FCC and BCC Al-Co-Cr-Fe-Ni HEA single crystals by using the special quasi-random structure (SQS) approach. The predictions will start with pure elements of the Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternary, and quinary compositions. More than 300 compositions were simulated. After that, the reliability of the VEC criterion will be testified start from pure elements to the quinary alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Modeling and Simulation |