报告题目/Title： Materials Genome®, and Materials Design
报告人/Speaker：Prof. Zi-Kui Liu
报告人工作单位/Affliation: The Pennsylvania State University, USA
The concept of Materials Genome® is discussed in terms of a fundamental building block toward a larger purpose of materials. Current thermodynamic and kinetic databases of multicomponent materials consist of Gibbs energy functions and atomic mobility of individual phases as functions of temperature, composition, and sometimes pressure, i.e., with the individual phases based on crystal structures as the genome (building blocks) of materials1. These individual phases are either metastable or stable and can be used for system materials design to improve existing materials and develop new materials 2,3 or robust processing conditions 4,5. On the other hand, new concepts are needed for the in-depth understanding of critical phenomena where distinction of individual phase disappears. Our recent activities on thermodynamic instability and the associated extraordinary physical properties are presented, including the 100 year old mystery of INVAR effects 6 and the internal structures of PbTiO37 along with new understanding of Materials Genome® 8,9.
1. Kaufman, L. & Agren, J. CALPHAD, first and second generation - Birth of the materials genome. Scr. Mater.70, 3–6 (2014).
2. Olson, G. B. Computational Design of Hierarchically Structured Materials. Science277, 1237–1242 (1997).
3. Olson, G. B. & Kuehmann, C. J. Materials genomics: From CALPHAD to flight. Scr. Mater.70, 25–30 (2014).
4. Liu, Z.-K., Schlom, D. G., Li, Q. & Xi, X. X. Thermodynamics of the Mg–B system: Implications for the deposition of MgB2 thin films. Appl. Phys. Lett.78, 3678 (2001).
5. Ihlefeld, J. F. et al. Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors. IEEE Trans. Ultrason. Ferroelectr. Freq. Control56, 1528–1533 (2009).
6. Liu, Z. K., Wang, Y. & Shang, S. L. Thermal Expansion Anomaly Regulated by Entropy. Sci. Rep.4, 7043 (2014).
7. Fang, H. Z., Wang, Y., Shang, S. L. & Liu, Z. K. Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTiO3. Phys. Rev. B91, 24104 (2015).
8. Liu, Z. K. Perspective on Materials Genome®. Chinese Sci. Bull.59, 1619–1623 (2014).
9. Liu, Z. K. & Wang, Y. Computational Thermodynamics of Materials. (Cambridge University Press, 2016).
报告人简介/Introduction of speaker
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, MaterialsGenome, Inc., owns its trademark.
Dr. Liu is a Fellow of ASM International and was a member of the TMS Board of Directors and and a member of Board of Trustees of ASM International. He received the ASM J. Willard Gibbs Phase Equilibria Award, the TMS Brimacombe Medalist Award, the ACersSpriggs Phase Equilibria Award, the Wilson Award for Excellence in Research from the Pennsylvania State University, and the Lee Hsun Award from Institute of Metals Research, Chinese Academy of Science. 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 25 PhD students and published over 400 papers in peer-reviewed journals(scholar.google.com/citations?user=XEkppu4AAAAJ&hl=en,www.researcherid.com/rid/A-8196-2009). His group web site is at www.phases.psu.edu. He has co-authored a textbook on computational thermodynamics of materials published by Cambridge University Press (http://www.amazon.com/Computational-Thermodynamics-Materials-Zi-Kui-Liu/dp/0521198968