Ab initio modeling on the elastic properties of Al-Co-Cr-Fe-Ni high entropy alloys: A case study with FCC phase

Tuesday, September 14, 2021: 1:00 PM
226 (America's Center)
Mr. Songge Yang , Worcester Polytechnic Institute, Worcester, MA
Prof. Yu (Michael) Zhong , Worcester Polytechnic Institute, Worcester, MA
The Al-Co-Cr-Fe-Ni system has been one of the most thoroughly studied systems in high entropy alloys (HEAs) due to their promising mechanical properties. However, the prediction of mechanical properties in this system with a full composition range could be challenging purely based on experiments. In the current study, the high-throughput ab initio modeling combined with the machine learning (ML) approach is used to predict the elastic properties of the quinary FCC 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, and quaternary compositions. More than 100 compositions were simulated. After that, the elastic property database of the FCC phase in this system will be contoured with composition space.