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Zi-Kui Liu

Profile Photo
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Email
zxl15@psu.edu
Telephone
(814) 865-1934

326 Steidle Bldg
University Park, PA 16802

Elsevier Pure Profile
IEE Research Themes
Integrated Energy Systems
Urban Systems
Affiliate Researcher
Titles and Affiliations
Professor, Materials Science and Engineering

Research Summary

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 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.

Technology impacted by Professor Liu's research includes: lightweight materials for vehicle applications; solid-oxide fuel cells; Li-ion battery; solar materials; ferroelectrics, ionic transportation membranes, thermal and environmental barrier coatings; land-based and airborne gas turbine systems; and computational methodology in materials research and development transferable across inorganic materials.

In the News

Research Keywords

 These keywords and phrases come from the publications and other research output of this person. See other researchers related to these topics by clicking on any keyword.

Thermodynamics
Alloy
Phonons
Thermodynamic Property
Thermodynamic Properties
Phonon
Phase Diagrams
Phase Equilibria
Temperature
Density Functional Theory
Enthalpy
Phase Stability
Ternary Systems
Binary System
Face-Centered Cubic Crystal System
Atoms
Body-Centered Cubic Crystal System
Gibbs Free Energy
Alloying
Phase Transitions

Projects

Cooling tower HVAC equipment on the roof of a building
Additive Manufacturing of Elastocaloric Cooling Shape Memory Alloy: From Materials and Device Fabrication to System-Level Analysis for High-Performance Buildings
Shale well at Eagle Ford Basin
Experiment and Modeling of Multi-Physics Gas Flow Dynamics through Multiscale Shale Pores

Recent Publications

Silicon-doped β -Ga2O3films grown at 1 μ m/h by suboxide molecular-beam epitaxy

Azizie, K., Hensling, F. V. E., Gorsak, C. A., Kim, Y., Pieczulewski, N. A., Dryden, D. M., Senevirathna, M. K. I., Coye, S., Shang, S. L., Steele, J., Vogt, P., Parker, N. A., Birkhölzer, Y. A., McCandless, J. P., Jena, D., Xing, H. G., Liu, Z. K., Williams, M. D., Green, A. J., Chabak, K., & 6 othersMuller, D. A., Neal, A. T., Mou, S., Thompson, M. O., Nair, H. P. & Schlom, D. G., Apr 1 2023, In: APL Materials. 11, 4, 041102.

Research output: Contribution to journal › Article › peer-review

Electrochemical properties of Gd(III) ions in LiCl-KCl-GdCl3 at 723–1023 K

Baldivieso, S. C., Smith, N. D., Liu, Z. K. & Kim, H., Jul 1 2023, In: Journal of Electroanalytical Chemistry. 940, 117482.

Research output: Contribution to journal › Article › peer-review

Comparing forward and inverse design paradigms: A case study on refractory high-entropy alloys

Debnath, A., Raman, L., Li, W., Krajewski, A. M., Ahn, M., Lin, S., Shang, S., Beese, A. M., Liu, Z. K. & Reinhart, W. F., Sep 14 2023, In: Journal of Materials Research. 38, 17, p. 4107-4117 11 p.

Research output: Contribution to journal › Article › peer-review

Machine learning-enabled identification of micromechanical stress and strain hotspots predicted via dislocation density-based crystal plasticity simulations

Eghtesad, A., Luo, Q., Shang, S. L., Lebensohn, R. A., Knezevic, M., Liu, Z. K. & Beese, A. M., Jul 2023, In: International journal of plasticity. 166, 103646.

Research output: Contribution to journal › Article › peer-review

Stacking-disordered CoSn3 and tetragonally stacked CoSn4 formed during solid-state interdiffusion of Co and Sn

Leineweber, A., Hoppe, M., Martin, S., Schimpf, C., Shang, S. L. & Liu, Z. K., Sep 2023, In: Intermetallics. 160, 107957.

Research output: Contribution to journal › Article › peer-review

CALPHAD aided mechanical properties screening in full composition space of NbC-TiC-VC-ZrC ultra-high temperature ceramics

Liao, M., Gong, H., Qu, N., Wang, F., Zhu, J. & Liu, Z. K., Jun 2023, In: International Journal of Refractory Metals and Hard Materials. 113, 106191.

Research output: Contribution to journal › Article › peer-review

Insights into plastic deformation mechanisms of austenitic steels by coupling generalized stacking fault energy and semi-discrete variational Peierls-Nabarro model

Liu, Y., Du, J., Shang, S., Zhang, A., Xiong, S., Liu, Z. K. & Liu, F., Feb 2023, In: Progress in Natural Science: Materials International. 33, 1, p. 83-91 9 p.

Research output: Contribution to journal › Article › peer-review

Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics

Liu, Z. K., Shang, S. L., Du, J. & Wang, Y., Jul 15 2023, In: Scripta Materialia. 232, 115480.

Research output: Contribution to journal › Article › peer-review

Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives

Liu, Z. K., Sep 2023, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 82, 102580.

Research output: Contribution to journal › Article › peer-review

Experimental isothermal section of the system Cr-Nb-Ru at 1100 ℃

Long, Q. X., Zhou, J., Yan, J., Du, Y., Deng, J., Yao, Q., Zhou, H., Shang, S. L. & Liu, Z. K., Nov 5 2023, In: Journal of Alloys and Compounds. 962, 171090.

Research output: Contribution to journal › Article › peer-review

Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations

Paz Soldan Palma, J., Chong, X. Y., Wang, Y., Shang, S. L. & Liu, Z. K., Jun 2023, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 81, 102541.

Research output: Contribution to journal › Article › peer-review

Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe3Pt

Shang, S. L., Wang, Y. & Liu, Z. K., Mar 1 2023, In: Scripta Materialia. 225, 115164.

Research output: Contribution to journal › Article › peer-review

Determination of Kinetic Properties of Ni(II) Ions in Molten LiF-NaF-KF via Voltammetry

Smith, N. D., Lombardo, S., Shang, S. L., Liu, Z. K. & Kim, H., Jun 1 2023, In: Journal of the Electrochemical Society. 170, 6, 066505.

Research output: Contribution to journal › Article › peer-review

Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Sun, H., Shang, S. L., Gong, R., Bocklund, B. J., Beese, A. M. & Liu, Z. K., Sep 2023, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 82, 102563.

Research output: Contribution to journal › Article › peer-review

Thermodynamic and electron transport properties of Ca3Ru2 O7 from first-principles phonon calculations and Boltzmann transport theory

Wang, Y., Xiong, Y., Yang, T., Yuan, Y., Shang, S. L., Liu, Z. K., Gopalan, V., Dabo, I. & Chen, L. Q., Jan 15 2023, In: Physical Review B. 107, 3, 035118.

Research output: Contribution to journal › Article › peer-review