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

Design of an additively manufactured functionally graded material of 316 stainless steel and Ti-6Al-4V with Ni-20Cr, Cr, and V intermediate compositions

Bobbio, L. D., Bocklund, B., Simsek, E., Ott, R. T., Kramer, M. J., Liu, Z. K. & Beese, A. M., Mar 2022, In: Additive Manufacturing. 51, 102649.

Research output: Contribution to journalArticlepeer-review

Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity

Dasgupta, A., He, H., Gong, R., Shang, S. L., Zimmerer, E. K., Meyer, R. J., Liu, Z. K., Janik, M. J. & Rioux, R. M., May 2022, In: Nature Chemistry. 14, 5, p. 523-529 7 p.

Research output: Contribution to journalArticlepeer-review

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

Du, J. L., Malyi, O. I., Shang, S. L., Wang, Y., Zhao, X. G., Liu, F., Zunger, A. & Liu, Z. K., Oct 2022, In: Materials Today Physics. 27, 100805.

Research output: Contribution to journalArticlepeer-review

Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals

Eghtesad, A., Shimanek, J. D., Shang, S., Lebensohn, R., Knezevic, M., Liu, Z. & Beese, A. M., Dec 2022, In: Computational Materials Science. 215, 111803.

Research output: Contribution to journalArticlepeer-review

Microstructure-dependent rate theory model of defect segregation and phase stability in irradiated polycrystalline LiAlO2

Hu, S., Li, Y., Shang, S., Liu, Z. K., Burkes, D. & Senor, D. J., Mar 2022, In: Modelling and Simulation in Materials Science and Engineering. 30, 2, 025005.

Research output: Contribution to journalArticlepeer-review

Electrochemical recovery of Nd using liquid metals (Bi and Sn) in LiCl-KCl-NdCl3

Im, S., Smith, N. D., Baldivieso, S. C., Gesualdi, J., Liu, Z. K. & Kim, H., Sep 1 2022, In: Electrochimica Acta. 425, 140655.

Research output: Contribution to journalArticlepeer-review

Thermodynamic properties of the Nd-Bi system via emf measurements, DFT calculations, machine learning, and CALPHAD modeling

Im, S., Shang, S. L., Smith, N. D., Krajewski, A. M., Lichtenstein, T., Sun, H., Bocklund, B. J., Liu, Z. K. & Kim, H., Jan 15 2022, In: Acta Materialia. 223, 117448.

Research output: Contribution to journalArticlepeer-review

Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks

Krajewski, A. M., Siegel, J. W., Xu, J. & Liu, Z. K., Jun 1 2022, In: Computational Materials Science. 208, 111254.

Research output: Contribution to journalArticlepeer-review

Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase

Lachmann, J., Kriegel, M. J., Leineweber, A., Shang, S. L. & Liu, Z. K., Jun 2022, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 77, 102409.

Research output: Contribution to journalArticlepeer-review

A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles

Liao, M., Liu, Y., Zhou, F., Han, T., Yang, D., Qu, N., Lai, Z., Liu, Z. K. & Zhu, J., Nov 2022, In: Computer Physics Communications. 280, 108478.

Research output: Contribution to journalArticlepeer-review

Theory of cross phenomena and their coefficients beyond Onsager theorem

Liu, Z. K., 2022, In: Materials Research Letters. 10, 7, p. 393-439 47 p.

Research output: Contribution to journalArticlepeer-review

Zentropy Theory for Positive and Negative Thermal Expansion

Liu, Z. K., Wang, Y. & Shang, S. L., 2022, (Accepted/In press) In: Journal of Phase Equilibria and Diffusion.

Research output: Contribution to journalReview articlepeer-review

Thermodynamic modeling of the Al-Co-Cr-Fe-Ni high entropy alloys supported by key experiments

Ostrowska, M., Riani, P., Bocklund, B., Liu, Z. K. & Cacciamani, G., Mar 15 2022, In: Journal of Alloys and Compounds. 897, 162722.

Research output: Contribution to journalArticlepeer-review

Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

Shimanek, J. D., Shang, S., Beese, A. M. & Liu, Z. K., Sep 2022, In: Computational Materials Science. 212, 111564.

Research output: Contribution to journalArticlepeer-review

Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

Shimanek, J. D., Qin, S., Shang, S. L., Liu, Z. K. & Beese, A. M., 2022, (Accepted/In press) In: JOM.

Research output: Contribution to journalArticlepeer-review