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Zi-Kui Liu

· Professor of Materials Science and Engineering

Pennsylvania State University · Department of Materials Science and Engineering

Active 1989–2026

h-index92
Citations35.0k
Papers1.0k323 last 5y
Funding$3.0M

Academic metrics are sourced from OpenAlex and public funding records; values may differ from Google Scholar.

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About

Dr. Zi-Kui Liu is the Corning Faculty Fellowship in Materials Science and Engineering at Penn State. He obtained his B.S. in Metallurgy from Central South University in China, his M.S. in Materials Engineering from the University of Science and Technology Beijing, and his Ph.D. in Physical Metallurgy from the Royal Institute of Technology (KTH) in Sweden. He has held positions as a research associate at the University of Wisconsin-Madison and as a senior research scientist at Questek Innovation, LLC. Since 1999, he has been part of the Pennsylvania State University faculty. Dr. Liu is the Editor-in-Chief of the CALPHAD journal and has served as the President of CALPHAD, Inc. He co-founded the NSF Center for Computational Materials Design and served as its director from 2005 to 2014. He is credited with coining the term “Materials Genome®” in 2002 and led the incorporation of the nonprofit Materials Genome Foundation in 2018. His research focuses on first-principles calculations, machine learning, thermodynamic and kinetic modeling, and their integration for understanding defects, phase stability, and phase transformations, as well as designing materials processing and properties. His team developed the zentropy theory capable of predicting macroscopic functionalities from quantum mechanics and statistical mechanics. Dr. Liu has published over 600 papers, graduated 31 PhD students, and authored a textbook on Computational Thermodynamics of Materials. He is a Fellow of TMS and…

Research topics

  • Computer Science
  • Materials science
  • Metallurgy
  • Thermodynamics
  • Quantum mechanics
  • Chemistry
  • Statistical physics
  • Physics
  • Machine Learning
  • Artificial Intelligence

Selected publications

Recent grants

Frequent coauthors

  • Shun‐Li Shang

    Pennsylvania State University

    507 shared

  • Yi Wang

    SAIC Motor (China)

    234 shared

  • Long‐Qing Chen

    Pennsylvania State University

    128 shared

  • M. Lethuillier

    Institute of Nuclear Physics of Lyon

    120 shared

  • V. Sordini

    Institute of Nuclear Physics of Lyon

    116 shared

  • S. Perriès

    Institute of Nuclear Physics of Lyon

    113 shared

  • M. Titov

    Institut de Recherche sur les Lois Fondamentales de l'Univers

    113 shared

  • G. Hamel de Monchenault

    Université Paris-Saclay

    111 shared

Education

  • PhD, Materials Science and Engineering

    Royal Institute of Technology

    1992

Awards & honors

  • Corning Faculty Fellowship in Materials Science and Engineer…
  • Fellow of TMS (2022)
  • Dorothy Pate Enright Professor (2020)
  • PyCalphad: Runner-up (2nd place) in 2019 NASA Software of th…
  • Distinguished Professor, Pennsylvania State University (2018…

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