Zi-Kui Liu

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

Projects

Recent Publications

Underpinnings behind the magnetic order-to-disorder transition and property anomaly of disproportionated insulating samarium nickelate

Du, J., Zhang, Z., Shang, S. L., Zhang, A., Wang, Y., Liu, Z. K. & Liu, F., Apr 15 2024, In: Acta Materialia. 268, 119783.

Research output: Contribution to journalArticlepeer-review

Unveiling thermal stresses in RETaO4 (RE = Nd, Sm, Eu, Gd, Tb, Dy, Ho and Er) by first-principles calculations and finite element simulations

Gan, M., Chong, X., Lu, T., Yang, C., Yu, W., Shang, S. L., Wang, Y., Liu, Z. K. & Feng, J., Jun 1 2024, In: Acta Materialia. 271, 119904.

Research output: Contribution to journalArticlepeer-review

Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling

Gong, R., Shang, S., Wang, Y., Paz Soldan Palma, J., Kim, H. & Liu, Z. K., Jun 2024, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 85, 102703.

Research output: Contribution to journalArticlepeer-review

Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures

Huang, J., Liu, S., Friák, M., Qiu, C., Shang, S. L., Liu, Z. K. & Du, Y., May 1 2024, In: Acta Materialia. 269, 119796.

Research output: Contribution to journalArticlepeer-review

Electronic-grade epitaxial (111) KTaO3 heterostructures

Kim, J., Yu, M., Lee, J. W., Shang, S., Kim, G. Y., Pal, P., Seo, J., Campbell, N., Eom, K., Ramachandran, R., Rzchowski, M. S., Oh, S. H., Choi, S. Y., Liu, Z. K., Levy, J. & Eom, C. B., May 24 2024, In: Science Advances. 10, 21, adk4288.

Research output: Contribution to journalArticlepeer-review

Design and validation of refractory alloys using machine learning, CALPHAD, and experiments

Li, W., Raman, L., Debnath, A., Ahn, M., Lin, S., Krajewski, A. M., Shang, S., Priya, S., Reinhart, W. F., Liu, Z. K. & Beese, A. M., Jun 2024, In: International Journal of Refractory Metals and Hard Materials. 121, 106673.

Research output: Contribution to journalArticlepeer-review

Phase transformation and equation of state in Ti–45Al alloy under high pressure

Li, X., Zhu, R., Xin, J., Luo, M., Shang, S. L., Liu, Z. K., Yin, C., Funakoshi, K. I., Dippenaar, R. J., Higo, Y., Shiro, A., Reid, M., Shobu, T., Akita, K., Zhang, W. B. & Liss, K. D., Mar 2024, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 84, 102641.

Research output: Contribution to journalArticlepeer-review

Boosting oxygen reduction electrocatalytic performance of Cu-Nx by modulating electron structure via construction of Cu-Nx and Cu nanocluster coupling catalyst

Liang, K., Liang, Y., Zhang, H., Tang, F., Shang, S. L., Liu, Z.-K. & Lin, J., Jun 5 2024, In: International Journal of Hydrogen Energy. 69, p. 21-30 10 p.

Research output: Contribution to journalArticlepeer-review

Quantitative predictive theories through integrating quantum, statistical, equilibrium, and nonequilibrium thermodynamics

Liu, Z. K., Aug 28 2024, In: Journal of Physics Condensed Matter. 36, 34, 343003.

Research output: Contribution to journalReview articlepeer-review

Influence of accelerated corrosion on Al/steel RSW joints by in situ compression tests

Pan, B., Sun, H., Xie, D., Shang, S. L., Li, N., Carlson, B. E., Li, Y., Liu, Z. K. & Li, J., Jan 2024, In: Materials Science and Engineering: A. 889, 145851.

Research output: Contribution to journalArticlepeer-review

Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625

Shang, S., Gong, R., Gao, M. C., Pagan, D. C. & Liu, Z.-K., Sep 1 2024, In: Scripta Materialia. 250, 116200.

Research output: Contribution to journalArticlepeer-review

Effects of misorientation on single crystal plasticity by finite element methods

Shimanek, J. D., Liu, Z. K. & Beese, A. M., Mar 25 2024, In: Computational Materials Science. 237, 112879.

Research output: Contribution to journalArticlepeer-review

MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, demonstrated with resistance spot welding joining of Ag-Al-Cu

Sun, H., Pan, B., Yang, Z., Krajewski, A. M., Bocklund, B., Shang, S., Li, J., Beese, A. M. & Liu, Z.-K., Aug 2024, In: Materialia. 36, 102153.

Research output: Contribution to journalArticlepeer-review

Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements

Sun, H., Wang, C., Shang, S., Beese, A. M., Zhao, J. C. & Liu, Z.-K., Apr 15 2024, In: Acta Materialia. 268, 119747.

Research output: Contribution to journalArticlepeer-review

Additively manufactured Ni-20Cr to V functionally graded material: Computational predictions and experimental verification of phase formations

Tonyali, B., Sun, H., Bocklund, B., Borgonia, J. P., Otis, R. A., Shang, S. L., Liu, Z. K. & Beese, A. M., May 25 2024, In: Journal of Alloys and Compounds. 985, 174011.

Research output: Contribution to journalArticlepeer-review