Zi-Kui Liu

  • Professor of Materials Science and Engineering
326 Steidle
(814) 865-1934


Dr. Zi-Kui Liu is a professor of Materials Science and Engineering at The Pennsylvania State University. He obtained his BS from Central South University (China), MS from University of Science and Technology Beijing (China), PhD from Royal Institute of Technology (KTH, Sweden).  He was a research associate at University of Wisconsin-Madison and a senior research scientist at Questek Innovation, LLC.  He has been at the Pennsylvania State University since 1999, the Editor-in-Chief of CALPHAD journal since 2001, and the President of CALPHAD, Inc. since 2013.  He founded the NSF Center for Computational Materials Design and served its director from 2005 to 2014. Dr. Liu coined the name “Materials Genome®” in 2002 and his company, Materials Genome, Inc., owns its trademark.

Dr. Liu is a Fellow and a member of Board of Trustees of ASM International and was a member of the TMS Board of Directors.  He received the ASM J. Willard Gibbs Phase Equilibria Award, the TMS Brimacombe Medalist Award, the ACers Spriggs Phase Equilibria Award, the Lee Hsun Award from Chinese Academy of Science IMR, and the Wilson Award for Excellence in Research from the Pennsylvania State University.  Dr. Liu’s current research activities are centered on first-principles calculations, modeling of thermodynamic and kinetic properties, and their integration in understanding defects, phase stability, and phase transformations, and designing and tailoring materials processing and properties.  He has graduated 23 PhD students and published over 400 papers in peer-reviewed journals.  His research group web site is at www.phases.psu.edu. He has recently written a textbook on computational thermodynamics of materials available on Amazon.com.

Academic Training

Ph.D. in Physical Metallurgy, Royal Institute of Technology (KTH)
M.S. in Materials Engineering, University of Science and Technology Beijing
B.S. in Metallurgy, Central South University

Awards and Accomplishments

J. Willard Gibbs Phase Equilibria Award, ASM International (2014)
Brimacombe Medalist Awar, TMS (2012)


Professor Liu’s research interests focus on the modeling and design of a wide range of materials chemistry and processing through integrating first-principles calculations, statistic mechanics, thermodynamic/kinetic modeling, and critically designed experiments for structural and functional applications.

Recent studies in Professor Liu’s Phases Research Lab concentrate on aluminum alloys, magnesium alloys, Ni-base superalloys, ion transport membranes, and ferroelectrics. The primary emphasis is on fundamentals of phase stability, defect chemistry, and their applications in understanding and predicting relationships among materials chemistry, processing, and properties.

Professor Liu’s research activities are supported by both federal funding agencies (National Science Foundation, Office of Naval Research, US Army Research Lab) and industrial companies (Air Products and Chemicals, Inc.; USAMP; and members of the CCMD). The partial list of research projects includes:

  • Computational and Experimental Investigations of Magnesium Alloys

  • Integrated First-Principles Calculations and Computational Modeling of Phase Stability and Thermal Expansion of Ni-base Superalloys

  • Computational Thermodynamic Modeling and Phase Field Simulations for Property Prediction in Advanced Material Systems

  • Defects and Phase Stability of Perovskites

  • Bridging First-principles and Molecular Dynamics Methods to Support Alloy Design

  • Computational Modeling of Defects and Minor Chemical Additives in Functional Materials

  • Phase stability and Thickness Issues in Interconnects for Solid Oxide Fuel Cells

Prof. Liu directs a National Science Foundation Industry/University Cooperative Research Center for Computational Materials Design with support from national laboratories and manufacture companies in the United States, jointly with Georgia Institute of Technology. This center aims to educate the next generation of scientists and engineers with a broad, industrially relevant perspective on engineering research and practice.

Technology Impacted By Research: 

Lightweight materials for vehicle applications; solid-oxide fuel cells; Li-ion battery; solar materials; ferroelectrics, ionic transportation membranes, thermal and environmental barrier coatings; land-based and airborne gas turbine systems; computational methodology in materials research and development transferable across inorganic materials