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Zi-Kui Liuphoto-Zi-Kui Liu

 

Professor, Department of Materials Science and Engineering

Director, Center for Computational Materials Design (CCMD)

 

 

201 Steidle Bldg.

Penn State University

University Park, PA 16802

Phone: (814) 865-1934

FAX: (814) 865-9974

E-mail: Zi-Kui Liu

Education:

 

  • Ph.D., Royal Institute of Technology, Sweden, 1992 (Physical Metallurgy)
  • M.S., University of Technology, Beijing, China, 1985 (Materials Engineering)
  • B.S., Central South University, Changsha, China, 1982 (Metallurgy)

 

Research Interests:

 

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

 

Research interests are on the design and simulation of a wide range of materials through integrating first-principles calculations, thermodynamic/kinetic modeling, and critically designed experiments for structural and functional applications.

 

Recent studies in Professor Liu’s Phase Research Lab focus on aluminum alloys, magnesium alloys, Ni-base superalloys, and perovskites. The primary emphasize is on fundamentals of phase stability and their applications in understanding and designing materials chemistry, processing and properties.

 

Research activities are supported by both federal funding agencies such as National Science Foundation, Office of Naval Research, and Department of Energy, and industrial companies such as USCAR, Kennametal, Inc., ExxonMobil Research & Engineering Co., Air Products and Chemicals, Inc.

 

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

 

Prof. Liu has authored and co-authored about 200 professional publications plus one book chapter and 2 U.S. patents, and graduated 9 B.S., 4 M.S., and 9 Ph.D. students.

 

Technologies Impacted by Research:

 

  • Light weight 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
  • Development transferable across inorganic materials

 

Professional Experience:

 

2006-present Professor, Department of Materials Science and Engineering, Pennsylvania State University
2003-2006 Associate Professor, Department of Materials Science and Engineering, Pennsylvania State University
1999-2003 Assistant Professor, Department of Materials Science and Engineering, Pennsylvania State University
1998 Senior Research Scientist, QuestTek Innovation, LLC, Evanston, Illinois
1996-1998 Research Associate, Department of Materials Science and Engineering, University of Wisconsin-Madison
1992-1996 Researcher, Department of Physical Metallurgy, Royal Institute of Technology, Sweden

 

Awards:

 

Fellow of ASM International
ASM International Materials Science Research Silver Award
First Students’ Choice Faculty of the Year Award, Department of Materials Science and Engineering, Penn State
Chang Jiang Guest Professor of Central South University by the China Ministry of Education, 2008
Board of Directors of TMS
Nominating Committee of ASM International, which nominates the Trustees and Vice President who will become the next President of ASM International

 

Selected Publications:

 

  1. 1. H. Yang, Y. Jia, L. Shan, Y. Z. Zhang, H. H. Wen, C. G. Zhuang, Z. K. Liu, Q. Li, Y. Cui and X. X. Xi, "I-V characteristics of the vortex state in MgB2 thin films," Phys. Rev. B, Vol.76, 2007, 134513. http://dx.doi.org/10.1103/PhysRevB.76.134513.
  2. S. L. Shang, Y. Wang, Z. K. Liu, C. E. Yang and S. Z. Yin, “Band structure of FeBO3: Implications for tailoring the band gap of nanoparticles”, Appl. Phys. Lett., Vol. 91, 2007, 253115. http://dx.doi.org/10.1063/1.2824869, Selected for Virtual Journal of Nanoscale Science & Technology -- January 7, 2008, Volume 17, Issue 1.
  3. J. E. Saal, S. L. Shang and Z. K. Liu, “The structural evolution of boron carbide via ab initio calculations”, Appl. Phys. Lett.,Vol. 91, 2007, 231915, http://dx.doi.org/10.1063/1.2818661.
  4. S. Zhang, Q. Han, Z. K. Liu, “Thermodynamic Investigation of Alkali-Metal-Induced High Temperature Embrittlement in Al-Li Alloys,” Adv. Eng. Mater., Vol. 9, 2007, 981-986, http://dx.doi.org/10.1002/adem.200700183.
  5. D. Shin, A. van de Walle, Y. Wang, Z. K. Liu, “First-principles study of ternary fcc solution phases from special quasirandom structures”, Phys. Rev. B. Vol. 76, 2007, 144204, http://dx.doi.org/10.1103/PhysRevB.76.144204.
  6. R. S. Beals, Z. K. Liu, J. W. Jones, P. K. Mallick, D. Emadi, D. Schwam and B. R. Powell, "USAMP magnesium powertrain cast components: Fundamental research summary," JOM, Vol.59 (8), 2007, 43-48. http://dx.doi.org/10.1007/s11837-007-0103-7.
  7. J. X. Zhang, Y. L. Li, Y. Wang, Z. K. Liu, L. Q. Chen, Y. H. Chu, F. Zavaliche and R. Ramesh, "Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films," J. Appl. Phys., Vol.101, 2007, 114105. http://dx.doi.org/10.1063/1.2743733.
  8. Y. Du, J. Wang, J. Zhao, J. C. Schuster, F. Weitzer, R. Schmid-Fetzer, M. Ohno, H. Xua, Z. K. Liu, S. Shang, W. Zhang “Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system”, Int. J. Mater. Res., Vol. 98, 2007, 855-871, http://dx.doi.org/10.3193/146.101547.
  9. Y. Wang, Z. K. Liu, L. Q. Chen and C. Wolverton, “First-principles calculations of ??-Mg5Si6/?-Al interfaces”, Acta Mater., Vol. 55, 2007, 5934-5947, http://dx.doi.org/10.1016/j.actamat.2007.06.045.
  10. T. Gressmann, M. Wohlschlögel, S. Shang, U. Welzel, A. Leineweber, E. J. Mittemeijer, and Z. K. Liu, “Elastic anisotropy of ??-Fe4N and elastic grain interaction in ??-Fe4N1-y layers on ?-Fe: first-principles calculations and diffraction stress measurements”, Acta Mater., Vol. 55, 2007, 5833-5843, http://dx.doi.org/10.1016/j.actamat.2007.07.001.
  11. S. Lee, C. A. Randall and Z. K. Liu, "Modified phase diagram for the barium oxide-titanium dioxide system for the ferroelectric barium titanate," J. Am. Ceram. Soc., Vol.90, 2007, 2589-2594. http://dx.doi.org/10.1111/j.1551-2916.2007.01794.x.
  12. P.E.A. Turchi, L. Kaufman, S. Zhou and Z. K. Liu, "Thermostatics and kinetics of transformations in Pu-based alloys”, J. Alloy. Compd., Vol. 444–445, 2007, 28–35, http://dx.doi.org/10.1016/j.jallcom.2006.10.046
  13. S. Prins, R. Arroyave and Z. K. Liu, “Defect structures and ternary lattice site preference of the B2 phase in the Al–Ni–Ru system”, Acta Mater., Vol. 55, 2007, 4781-4787 http://dx.doi.org/10.1016/j.actamat.2007.04.048.
  14. S. Shang, Y. Wang, H. Zhang, Z. K. Liu, “Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method”, Phys. Rev. B., Vol. 76, 2007, 052301, http://dx.doi.org/10.1103/PhysRevB.76.052301.
  15. M. Yang, Y. Zhong, Z. K. Liu, Defect Analysis and Thermodynamic Modeling of LaCoO3-?, Solid State Ion., Vol. 178, 2007, 1027-1032, http://dx.doi.org/10.1016/j.ssi.2007.04.014.
  16. S. Zhou, Y. Wang, F. G. Shi, F. Sommer, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System”, J. Phase Equilib. Diffus., Vol. 28, 2007, 158–166, http://dx.doi.org/10.1007/s11669-007-9022-0.
  17. A. Saengdeejing, J. E. Saal, Y. Wang and Z. K. Liu, "Effects of carbon in MgB2 thin films: Intrinsic or extrinsic," Appl. Phys. Lett., Vol.90, 2007, 151920. http://dx.doi.org/10.1063/1.2717569.
  18. L. Ge, X. D. Hui, G. L. Chen and Z. K. Liu, "Prediction of the glass-forming ability of Cu-Zr binary alloys," Acta Phys.-Chim. Sin., Vol.23, 2007, 895-899, http://www.whxb.pku.edu.cn/qikan/Cpaper/zhaiyao.asp?bsid=8341, Online English edition at http://dx.doi.org/10.1016/S1872-1508(07)60050-3.
  19. D. Shin and Z.K. Liu, "Phase stability of hafnium oxide and zirconium oxide on silicon substrate", Scripta Mater., Vol. 57, 2007, 201-204 http://dx.doi.org/10.1016/j.scriptamat.2007.04.011.
  20. X.X. Xi, A.V. Pogrebnyakov, S.Y. Xu, K. Chen, Y. Cui, E.C. Maertz, C.G. Zhuang, Qi Li, D.R. Lamborn, J.M. Redwing, Z.K. Liu, A. Soukiassian, D.G. Schlom, X.J. Weng, E.C. Dickey, Y.B. Chen, W. Tian, X.Q. Pan, S.A. Cybart, and R.C. Dynes, “MgB2 thin films by hybrid physical–chemical vapor deposition”, Physica C, Vol. 456, 2007, 22-37 http://dx.doi.org/10.1016/j.physc.2007.01.029.
  21. T. Wang, L.Q. Chen and Z.K. Liu, “Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions”, Metall. Mater. Trans. A, Vol.38A, 2007, 562-569, http://dx.doi.org/10.1007/s11661-007-9091-z
  22. S.Y. Hu, J. Murray, H. Weiland, Z.K. Liu and L.Q. Chen, "Thermodynamic Description and Growth Kinetics of Stoichiometric Precipitates in the Phase-Field Approach," CALPHAD, Vol. 31, 2007, 303-312, http://dx.doi.org/10.1016/j.calphad.2006.08.005.
  23. S. Shang, T. Wang, and Z. K. Liu, "Thermodynamic modeling of the B-Ca, B-Sr, and B-Ba systems," CALPHAD, Vol. 31, 2007, 286-291. http://dx.doi.org/10.1016/j.calphad.2006.11.005.
  24. P. E. A. Turchi, L. Kaufman and Z. K. Liu, "Modeling of Ni–Cr–Mo based alloys: Part II — Kinetics," CALPHAD, Vol. 31, 2007,237-248 http://dx.doi.org/10.1016/j.calphad.2006.12.006.
  25. S. Lee, Z. K. Liu, M. H. Kim, and C. A. Randall, “Influence of Non-Stoichiometry on Ferroelectric Phase Transition in BaTiO3”, J. Appl. Phys., Vol. 101, 2007, 054119, http://dx.doi.org/10.1063/1.2710280.
  26. S. Shang, Y. Wang, R. Arroyave, and Z. K. Liu, “Phase stability in ?- and ?-rhombohedral boron”, Phys. Rev. B. Vol. 75, 2007, 092101, http://dx.doi.org/10.1103/PhysRevB.75.092101.
  27. S. Shang, Y. Wang, and Z. K. Liu, “First-principles elastic constants of ?- and ?-Al2O3”, Appl. Phys. Lett., Vol. 90, 2007, 101909, http://dx.doi.org/10.1063/1.2711762.
  28. S. Shang and Z. K. Liu, “Thermodynamics of the B-Ca, B-Sr, and B-Ba systems: Applications for the fabrications of CaB6, SrB6 and BaB6 thin films”, Appl. Phys. Lett., Vol. 90, 2007, 091914, http://dx.doi.org/10.1063/1.2710081.
  29. S. Shang, Z. J. Liu, and Z. K. Liu, “Thermodynamic modeling of the Ba-Ni-Ti system”, J. Alloy. Compd., Vol. 430, 2007, 188-193, http://dx.doi.org/10.1016/j.jallcom.2006.03.096.
  30. C. Silva, J. Ågren, M. T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, and Z. K. Liu, “Applications of Computational Thermodynamics – The Extension from Phase Equilibrium to Phase Transformations and other Properties,” CALPHAD, Vol. 31, 2007, 53-74, http://dx.doi.org/10.1016/j.calphad.2006.02.006.
  31. S. Shang, Y. Wang, and Z. K. Liu, "First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary system: B-Ca, B-Sr, and B-Ba,” Phys. Rev. B, Vol.75, 2007, 024302, http://dx.doi.org/10.1103/PhysRevB.75.024302.
  32. S. Zhang, Q. Han and Z. K. Liu, "Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys," Philos. Mag., Vol.87, 2007, 147-157, http://dx.doi.org/10.1080/14786430600941587.