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Zi-Kui Liu
Professor
of Materials Science and Engineering
Director, Center for Computational Materials Design
201 Steidle Building
814-865-1934
Fax: 707-885-1934
liu@matse.psu.edu
Phases
Research Lab: www.phases.psu.edu
Materials Computation and
Simulation Environments: www.matcase.psu.edu
Center for Computational
Materials Design: www.ccmd.psu.edu
Calculation of Phase Diagrams: www.calphad.org
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Biographical Sketch:
Professor Liu obtained his B. S. in Metallurgy from Central South
University in Changsha, M.S. in Materials Engineering from University
of Science and Technology Beijing, and PhD in Physical Metallurgy
from Royal Institute of Technology (KTH). He obtained the Docent
title in 1996 from KTH before becoming a research associate in
the Department of Materials Science and Engineering, University
of Wisconsin-Madison. After a short stay with QuestTek
Innovation, LLC at Evanston, Illinois as a Senior Research Scientist,
he joined the faculty of the Pennsylvania State University in
1999 and became associate professor in 2003 and professor in
2006 in the Department of Materials Science and Engineering. He
authored or co-authored over 170 peer reviewed journal publications
plus one book chapter and 2 U.S. patents, and graduated 10 B.S.,
4 M.S., and 10 Ph.D. students to date (Winter 2008). Dr. Liu
created the NSF Industry/University Cooperative
Research Center for Computational Materials Design (CCMD) in
2005 and serves as the Director of the CCMD. He was elected to
Fellow of ASM International and received the ASM International
Materials Silver Awards in 2007. In 2008, he was awarded the
Wilson Award for Excellence in Research from the College of Earth
and Mineral Science, Pennsylvania State University and the Spriggs
Phase Equilibria Award from The American Ceramic Society. Currently
he is a member of TMS Board of Directors and a part-time Chang
Jiang Chair Professor of Chinese Ministry of Education at Central
South University, China. |
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Research
Interests:
• First-principles
calculations
• Computational thermodynamics
• System materials design
• Aluminum alloys
• Hydrogen storage materials
• Magnesium alloys
• Nickel alloys
• Perovskites
• Steels |
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Areas
of research:
Professor Liu’s research interests are 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 focus on aluminum alloys, magnesium alloys, Ni-base superalloys, ion transport membranes, ferroelectrics, and other ceramic materials. 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. Prof. Liu has authored and co-authored 180 publications in peer-reviewed journals.
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.; USCAR; and members of the National Science Foundation Center for Computational Materials Design).The partial list of research projects includes: Two-Gap Superconductivity in Magnesium Diboride and its Implications for Applications; Computational and Experimental Investigations of Magnesium Alloys; Integrated First-Principles Calculations and Computational Modeling of Phase Stability and Thermal Expansion of Ni-Al-Pt Based Alloys; Computational Thermodynamic Modeling and Phase Field Simulations for Property Prediction in Advanced Material Systems; 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.
Professor Liu, together with Georgia Institute of Technology, established a National Science Foundation Industry/University Cooperative Research Center for Computational Materials Design (CCMD) with support from U.S. laboratories and manufacturing companies. Professor Liu is the director of the CCMD. This center aims to educate the next generation of scientists and engineers with a broad, industrially relevant perspective on engineering research and practice. |
Technologies
impacted by research:
Lightweight materials for vehicle applications; solid-oxide fuel cells; thermal and environmental barrier coatings; land-based and airborne gas turbine systems; computational methodology in materials research and development transferable across inorganic materials |
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Journal
Articles and Publications:
1. Z. K. Liu, D. G. Schlom, Q. Li and X. X. Xi, "Thermodynamics of the Mg-B system: Implications for the deposition of MgB2 thin films," Appl. Phys. Lett., Vol.78, 2001, 3678-3680.
2. Z. K. Liu, L. Q. Chen, R. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, "An integrated framework for multi-scale materials simulation and design," J. Comput-Aided Mater. Des., Vol.11, 2004, 183-199.
3. Y. Zhong, J. Liu, R. A. Witt, Y. H. Sohn and Z. K. Liu, "Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification," Scr. Mater., Vol.55, 2006, 573-576.
4. D. Shin, A. van de Walle, Y. Wang and Z. K. Liu, "First-principles study of ternary fcc solution phases from special quasirandom structures," Phys. Rev. B, Vol.76, 2007, 144204.
5. M. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Z. K. Liu and C. Wolverton, "First-principles calculation of self-diffusion coefficients," Phys. Rev. Lett., Vol.100, 2008, 215901.
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