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
Tuning γ/γ′ lattice misfit to discover Pt-Al-Hf superalloys with superior high-temperature compressive strength
Yu, W., Chong, X., He, J., Wei, Y., Wu, H., Gao, X., Chen, L., Shang, S. L., Feng, J., Jiang, Y., Liu, Z. K., Liu, X. J. & Song, H., Jan 2027, In: Journal of Materials Science and Technology. 276, p. 204-214 11 p.Research output: Contribution to journal › Article › peer-review
Synthesis of epitaxial TaO2 thin films on Al2O3 by suboxide molecular-beam epitaxy and thermal laser epitaxy
Birkhölzer, Y. A., Park, A. S., Schnitzer, N., Kaaret, J. Z., Gregory, B. Z., Kraay, T. A., Schwaigert, T., Barone, M. R., Faeth, B. D., Hensling, F. V. E., Van den Bosch, I. C. G., Kiens, E. M., Baeumer, C., Bergamasco, E., Grüninger, M., Bordovalos, A. V., Chaulagain, S., Podraza, N. J., Tokarz, W. & Tabis, W. & 11 others, , Jul 1 2026, In: APL Materials. 14, 7, 071106.Research output: Contribution to journal › Article › peer-review
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
A Unified Thermodynamic Framework: From Equilibrium and Nonequilibrium to Zentropy, Cross Phenomena, and Applications for AI and AI Safety
Liu, Z. K., 2026, (Accepted/In press) In: Journal of Phase Equilibria and Diffusion.Research output: Contribution to journal › Review article › peer-review
Correction: On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics (Journal of Phase Equilibria and Diffusion, (2024), 45, 6, (965-985), 10.1007/s11669-024-01157-0)
Liu, Z. K., Jun 2026, In: Journal of Phase Equilibria and Diffusion. 47, 3, p. 341 1 p.Research output: Contribution to journal › Comment/debate › peer-review
Correction: Revisiting the First, Second and Combined Laws of Thermodynamics (Journal of Phase Equilibria and Diffusion, (2025), 46, 4, (351-356), 10.1007/s11669-025-01204-4)
Liu, Z. K., Jun 2026, In: Journal of Phase Equilibria and Diffusion. 47, 3, p. 340 1 p.Research output: Contribution to journal › Comment/debate › 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
Thermodynamics-governed integration of AI and ICME for materials design: Free-energy landscape and hierarchical entropy
Liu, Z. K., Aug 2026, In: Journal of Magnesium and Alloys. 21, 102162.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. L., Li, N., Joshi, S., Liu, Z. K. & Li, J., May 2026, In: Materials Characterization. 235, 116255.Research output: Contribution to journal › Article › peer-review
Evolution of microstructure and elastic modulus along a Ti–6Al–4V to Ti–35Nb–7Zr–5Ta compositionally graded alloy
Saji, S., Ingale, T., Odumuwagun, A., Lin, S., Smith, R. J., Li, W., Guerra, C., Clark, M., Liu, Z. K., Beese, A., Collins, P., Dahotre, N. & Banerjee, R., Jul 1 2026, In: Journal of Materials Research and Technology. 43, p. 5931-5944 14 p.Research output: Contribution to journal › Article › peer-review
Symmetry-broken superconducting configurations from density functional theory for bcc and hcp metals and Nb3Sn
Shang, S. L. & Liu, Z. K., Jul 2026, In: Physica Scripta. 101, 26, 265913.Research output: Contribution to journal › Article › peer-review
Insights Into High-Temperature Mechanical Properties and Oxidation Behavior of Ta-Optimized TiAl-Based Alloys Additively Manufactured via Directed Energy Deposition
Song, Y., Xue, H., He, X., Fu, L., Tong, X., Shang, S. L., Liu, Z. K., Liang, Y. & Lin, J., Jun 2026, In: Rare Metals. 45, 6, e70311.Research output: Contribution to journal › Article › peer-review
