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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 


 

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.

Research Interests:
• First-principles calculations
• Computational thermodynamics
• System materials design
• Aluminum alloys
• Hydrogen storage materials
• Magnesium alloys
• Nickel alloys
• Perovskites
• Steels


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


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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