IMat Distinguished Lecture in Materials | Machine Learning and First-Principles Prediction of New Superhard Ternary & High-Entropy Borides

Event Details
  • Date/Time:
    • Tuesday September 21, 2021
      2:00 pm - 3:00 pm
  • Location: Virtual Event | Access Via RSVP
  • Phone:
  • URL: Institute for Materials
  • Email:
  • Fee(s):
  • Extras:
    Free food


Cecelia Jones - Assistant Director, Admin., Operations
Georgia Tech Institute for Materials
Marcus Nanotechnology Building, Suite 2131
Atlanta, GA 30332
Cell: 770-905-6425/Office: 404-894-7769 | Fax: 404-894-0186


Summary Sentence: Featuring Professor Cheng-Chien Chen | Department of Physics, University of Alabama at Birmingham

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Professor Cheng-Chien Chen | Department of Physics, University of Alabama at Birmingham

Abstract: Super-hard materials exhibit a Vickers hardness H ≥ 40 GPa, and they have extensive industrial and technological applications. Due to the huge search space of possible element combinations, it is challenging to explore new superhard ternary or quaternary materials. In this talk, I will first discuss machine learning (ML) discovery of new superhard B-C-N and B-N-O compounds. The ML results are validated by evolutionary structure prediction and density functional theory (DFT). In particular, the proposed BC10N has a low formation energy and a high hardness H ~ 86 GPa only next to diamond. In the second part of the talk, I will discuss calculations of entropy formation ability (EFA) using both DFT and ML for 5-metal hexagonal high-entropy borides. The calculations indicate that EFA serves as a good descriptor for the synthesizability of high-entropy materials, some of which have superior mechanical properties promising for applications in extreme environments.

Bio: Cheng-Chien Chen received his Ph.D. in Physics from Stanford University in, 2011. Afterwards he became a Postdoctoral Scholar at the SLAC National Accelerator Laboratory and later an Aneesur Rahman Postdoctoral Fellow at the Argonne National Laboratory. He joined the Department of Physics at the University of Alabama at Birmingham (UAB) as an Assistant Professor in 2016. He is currently a Leadership Resource Allocation (LRAC) Awardee to use the NSF-funded Frontera Supercomputer and an NSF EPSCoR Research Fellow. Dr. Chen’s expertise lies in using quantum many-body simulations, first-principles calculations, and machine learning approaches to model and predict the properties of various quantum and functional materials.

Please register by September 15th to reserve your spot.

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Additional Information

In Campus Calendar

3D Systems Packaging Research Center, College of Sciences, Georgia Tech Materials Institute, Institute for Data Engineering and Science, Institute for Electronics and Nanotechnology

Invited Audience
Faculty/Staff, Postdoc, Public, Graduate students, Undergraduate students
go-imat, Materials Science & Engineering, computational materials science, machine learning, Research, go-ideas, extreme environments
  • Created By: Christa Ernst
  • Workflow Status: Published
  • Created On: Aug 18, 2021 - 10:38am
  • Last Updated: Aug 24, 2021 - 8:40am