Zi-Kui Liu | Materials Science and Engineering at Penn State

Zi-Kui Liu

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
www.phases.psu.edu
www.matcase.psu.edu
www.ccmd.psu.edu
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 210 peer reviewed journal publications plus one book chapter and 2 U.S. patents, and graduated 10 B.S., 4 M.S., and 11 Ph.D. students to date (Winter 2009). 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, a Chang Jiang Chair (Lecture) Professor of Chinese Ministry of Education at Central South University, China, and a Ming Jiang Chair (Lecture) Professor at Xiamen University, China.

Research Interests:

First-principles calculations
Computational thermodynamics
Computational materials design
Aluminum alloys
Magnesium alloys
Nickel alloys
Steels
Perovskites-based membranes

Areas of Research:

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 (http://www.phases.psu.edu) 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 (http://www.ccmd.psu.edu). 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; 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

Journal Articles and Publications:

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. http://dx.doi.org/10.1063/1.1376145
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. http://dx.doi.org/10.1007/s10820-005-3173-2
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. http://dx.doi.org/10.1103/PhysRevLett.100.215901
Z. K. Liu, "First-Principles Calculations and CALPHAD modeling of Thermodynamics", J. Phase Equilib. Diffus., Vol. 30, 2009, 517-534. http://dx.doi.org/10.1007/s11669-009-9570-6
Z. K. Liu, “A Materials Research Paradigm Driven by Computation”, JOM, Vol. 61, 2009, No. 10, 18-20. http://dx.doi.org/10.1007/s11837-009-0143-2