The University of Massachusetts Amherst
University of Massachusetts Amherst

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MIE Seminar Series: "The Novel Hybrid HT-CALPHAD/DFT Modeling for the Design of Al-Co-Cr-Ni-Fe High Entropy Alloys (HEAs)"


Friday, September 10, 2021 - 11:00am


Professor Yu Zhong, Worcester Polytechnic Institute




Zoom link for meeting: 

Abstract: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 phase stabilities and mechanical properties in this system with full composition range could be challenging purely based on experiments. The current work developed a novel hybrid high-throughput CALPHAD and DFT modeling approach, which can quickly investigate the phase stabilities and mechanical properties of single FCC and BCC phases. This hybrid modeling approach includes three sections:


1) HT-CALPHAD modeling of Al-Co-Cr-Ni-Fe system with FCC and BCC phase.

2) High-throughput DFT modeling on elastic properties of Al-Co-Cr-Ni-Fe systems.

3) Modeling of temperature-dependent elastic properties in Al-Co-Cr-Ni-Fe systems.

In addition, several other examples of using our unique Integrated Materials and Processes Design (IMPD) approach in other applications will be briefly covered, such as solid oxide cell (SOFC/SOEC), phase stabilities of nano ceramic particles, preliminary exploration for high entropy ceramics (HECs), etc.


Dr. Yu Zhong is currently an Associate Professor in Mechanical Engineering at Worcester Polytechnic Institute (WPI). He received his Ph.D. from the Penn State University (2005). After a short-term working as Research Associate, he joined Saint-Gobain High Performance Materials Research Center in Northborough, MA. He had built up his career there as internal technical consultant focusing on the application of thermodynamics and kinetics to various R&D projects. In 2013, He moved to Florida International University (FIU) as Assistant Professor and joined WPI in 2017. Dr. Zhong received the TMS FMD Young Leaders Professional Development Award in 2016 and ONR summer faculty fellowship in 2015, 2016, and 2017. He has more than 58 peer-reviewed journal papers published/accepted, 2 book chapters, and 2 patents. His research is currently supported by Department of Energy (DOE) National Energy Technology Lab (NETL), Nuclear Energy University Program (NEUP), and Solar Energy Technology Office (SETO), National Science Foundation (NSF), American Chemical Society (ACS), and Advance Casting Research Center (ACRC).