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

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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-review

Generalized approach for rapid entropy calculation of liquids and solids

Hong, Q. J. & Liu, Z. K., Jan 2025, In: Physical Review Research. 7, 1, L012030.

Research output: Contribution to journalArticlepeer-review

Efficient structure-informed featurization and property prediction of ordered, dilute, and random atomic structures

Krajewski, A. M., Siegel, J. W. & Liu, Z. K., Jan 31 2025, In: Computational Materials Science. 247, 113495.

Research output: Contribution to journalArticlepeer-review

InPd3 and InPd2Cu Intermetallic Catalysts for Selective Hydrogenation Catalysis

Li, J., Gong, R., Roy, N., Liu, Z. K. & Janik, M. J., Mar 26 2025, In: Industrial and Engineering Chemistry Research. 64, 12, p. 6354-6363 10 p.

Research output: Contribution to journalArticlepeer-review

Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

Lim, R. E., Shang, S. L., Chuang, C., Phan, T. Q., Liu, Z. K. & Pagan, D. C., Mar 1 2025, In: Acta Crystallographica Section A: Foundations and Advances. 81, Pt 2, p. 137-150 14 p.

Research output: Contribution to journalArticlepeer-review

Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis

Lin, S., Shang, S., Shimanek, J. D., Wang, Y., Beese, A. M. & Liu, Z. K., Jan 2025, In: Materials Today Communications. 42, 111271.

Research output: Contribution to journalArticlepeer-review

Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580](Calphad (2023) 82, (S0364591623000524), (10.1016/j.calphad.2023.102580))

Liu, Z. K., Mar 2025, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 88, 102775.

Research output: Contribution to journalComment/debatepeer-review

Fundamentals on dependence of volume on pressure and temperature

Liu, Z. K., Mar 2025, In: Physics and Chemistry of Minerals. 52, 1, 3.

Research output: Contribution to journalReview articlepeer-review

Hierarchical Nonequilibrium Thermodynamics of Thermally Activated Dislocation Plasticity of Metals and Alloys

McDowell, D. L. & Liu, Z. K., May 2025, In: International journal of plasticity. 188, 104303.

Research output: Contribution to journalArticlepeer-review

Stripe antiferromagnetic ground-state configuration of FeSe revealed by density functional theory

Myers, L. A., Hew, N. L. E., Shang, S. L. & Liu, Z. K., Mar 15 2025, In: Physical Review B. 111, 12, L121109.

Research output: Contribution to journalArticlepeer-review

Dual-Functional High-Entropy Polymer Exhibiting Giant Cross-Energy Couplings at Low Fields

Rui, G., Zhu, W., Li, L., Lee, J., Guo, Y., Zou, Q., Wu, S., Li, R., Lannuzel, T., Domingues Dos Santos, F., Aubart, M. A., Kim, S., Chen, L.-Q., Zhu, L., Liu, Z. K. & Zhang, Q., 2025, (Accepted/In press) In: Small Science.

Research output: Contribution to journalArticlepeer-review

Predicting and understanding vacancy-modified oxygen diffusion in dilute Ni-based alloys by first-principles calculations

Shang, S. L., Gao, M. C. & Liu, Z.-K., Feb 15 2025, In: Acta Materialia. 285, 120664.

Research output: Contribution to journalArticlepeer-review

Effect of anisotropic Peierls barrier on the evolution of discrete dislocation networks in Ni

Shimanek, J. D., Bamney, D., Capolungo, L., Liu, Z. K. & Beese, A. M., Mar 15 2025, In: Modelling and Simulation in Materials Science and Engineering. 33, 2, 025015.

Research output: Contribution to journalArticlepeer-review