Zi-Kui Liu
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
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Projects
Recent Publications
Revealing the catalytic activities of 3d–5d transition metals in C–O bond cleavage for biofuels: Insights from computational predictions and experimental validation
Gao, P., Zheng, M., Bao, G., Wang, H. & Liu, Z. K., May 1 2026, In: Renewable Energy. 263, 125525.Research output: Contribution to journal › Article › peer-review
Corrigendum to “Computational Thermodynamics and Its Applications”(Acta Materialia, (2020), 200, C, (745-792), (S1359645420306054), 10.1016/j.actamat.2020.08.008)
Liu, Z. K., Feb 15 2026, In: Acta Materialia. 305, 121814.Research output: Contribution to journal › Comment/debate › peer-review
Revising the theory of cross phenomena
Liu, Z. K., Jan 9 2026, In: Journal of Physics Condensed Matter. 38, 1, 015701.Research output: Contribution to journal › Article › peer-review
Thermodynamic Origin of the Invar Effect
Liu, Z. K., Jun 1 2026, In: Scripta Materialia. 278, 117259.Research output: Contribution to journal › Article › peer-review
Gas phase alloyed functionally graded titanium nitride: Investigation of phase formation and mechanical properties
Ma, R. S., Lin, S., Jamieson, C. D., Liu, Z. K. & Beese, A. M., Apr 25 2026, In: Additive Manufacturing. 122, 105201.Research output: Contribution to journal › Article › peer-review
Laser directed energy deposited SS316L/IN625 bimetallic structure with gradient transition composition: Microstructure and local performance studies
Pan, B., Lia, F., Ma, H., Geng, P., Sun, H., Xie, D., Shang, S., Li, N., Joshi, S. B., Liu, Z. K. & Li, J., May 2026, In: Materials Characterization. 235, 116255.Research output: Contribution to journal › Article › peer-review
ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling
Wang, S., Shang, S. L., Liu, Z. K. & Hao, W., Jan 6 2026, In: Proceedings of the National Academy of Sciences of the United States of America. 123, 1, e2511227122.Research output: Contribution to journal › Article › peer-review
Ab-initio CALPHAD modeling of NaNH2BH3 for solid-state H2 storage applications
Amaral, R., Liu, N., Poudel, B., Li, W. & Liu, Z. K., Sep 9 2025, In: International Journal of Hydrogen Energy. 166, 150807.Research output: Contribution to journal › Article › peer-review
Martensitic to stainless steel gradient by laser-based directed energy deposition: Effect of thermal history on microstructure and hardness
Britt, C., Liu, Z.-K., Beese, A. M. & Keist, J., Sep 30 2025, In: Journal of Manufacturing Processes. 150, p. 662-669 8 p.Research output: Contribution to journal › Article › peer-review
Thermal Conductivity and Thermal Diffusivity of Molten Salts: Insights from Molecular Dynamics Simulations and Fundamental Bounds
Cockrell, C., Withington, M., Devereux, H. L., Elena, A. M., Todorov, I. T., Liu, Z. K., Shang, S. L., McCloy, J. S., Bingham, P. A. & Trachenko, K., Feb 27 2025, In: Journal of Physical Chemistry B. 129, 8, p. 2271-2279 9 p.Research output: Contribution to journal › Article › peer-review
Thermodynamics and transport in molten chloride salts and their mixtures
Cockrell, C., Withington, M., Devereux, H. L., Elena, A. M., Todorov, I. T., Liu, Z. K., Shang, S. L., McCloy, J. S., Bingham, P. A. & Trachenko, K., Jan 21 2025, In: Physical Chemistry Chemical Physics. 27, 3, p. 1604-1615 12 p.Research output: Contribution to journal › Article › peer-review
A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
Goncharov, V. G., Smith, W., Li, J., Eakin, J. A., Reinhart, E. D., Boncella, J., Gibson, L. D., Bryantsev, V. S., Gong, R., Shang, S. L., Liu, Z. K., Xu, H., Clark, A. & Guo, X., Dec 2025, In: Communications Chemistry. 8, 1, 300.Research output: Contribution to journal › Article › peer-review
Determination of Site Occupancy in the M-Pd-Zn (M = Cu, Ag, and Au) γ-Brass Phase by CALculation of PHAse Diagrams Modeling and Rietveld Refinement
Gong, R., Dasgupta, A., Shang, S. L., He, H., Kirkham, M., Zimmerer, E. K., Canning, G. A., Janik, M. J., Rioux, R. M. & Liu, Z. K., Feb 3 2025, In: Inorganic chemistry. 64, 4, p. 1690-1701 12 p.Research output: Contribution to journal › Article › peer-review
Thermodynamic modeling of the LiCl-KCl-LaCl3 system with Bayesian model selection and uncertainty quantification
Gong, R., Shang, S. L., Goncharov, V. G., Cockrell, C., Trachenko, K., Bingham, P. A., Guo, X. & Liu, Z. K., Aug 15 2025, In: Journal of Molecular Liquids. 432, 127811.Research output: Contribution to journal › Article › peer-review
Fully Transparent Epitaxial Oxide Thin-Film Transistor Fabricated at Back-End-of-Line Temperature by Suboxide Molecular-Beam Epitaxy
Hensling, F. V. E., Vogt, P., Park, J., Shang, S. L., Ye, H., Wu, Y. M., Smith, K., Show, V., Azizie, K., Paik, H., Jena, D., Xing, H. G., Suyolcu, Y. E., van Aken, P. A., Datta, S., Liu, Z. K. & Schlom, D. G., Mar 2025, In: Advanced Electronic Materials. 11, 3, 2400499.Research output: Contribution to journal › Article › peer-review