Zi-Kui Liu

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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

Recent Publications

Exact phenomenological theory for thermotransport in a solid binary alloy

Belova, I. V., Liu, Z. K. & Murch, G. E., 2021, In: Philosophical Magazine Letters. 101, 3, p. 123-131 9 p.

Research output: Contribution to journalArticlepeer-review

Tensile behavior of stainless steel 304L to Ni-20Cr functionally graded material: Experimental characterization and computational simulations

Bobbio, L. D., Bocklund, B., Liu, Z. & Beese, A. M., Aug 2021, In: Materialia. 18, 101151.

Research output: Contribution to journalArticlepeer-review

Effect of processing parameters and strut dimensions on the microstructures and hardness of stainless steel 316L lattice-emulating structures made by powder bed fusion

Britt, C., Montgomery, C. J., Brand, M. J., Liu, Z. K., Carpenter, J. S. & Beese, A. M., Apr 2021, In: Additive Manufacturing. 40, 101943.

Research output: Contribution to journalArticlepeer-review

Preferential uptake of antibody targeted calcium phosphosilicate nanoparticles by metastatic triple negative breast cancer cells in co-cultures of human metastatic breast cancer cells plus bone osteoblasts

Bussard, K. M., Gigliotti, C. M., Adair, B. M., Snyder, J. M., Gigliotti, N. T., Loc, W. S., Wilczynski, Z. R., Liu, Z. K., Meisel, K., Zemanek, C., Mastro, A. M., Shupp, A. B., McGovern, C., Matters, G. L. & Adair, J. H., Jun 2021, In: Nanomedicine: Nanotechnology, Biology, and Medicine. 34, 102383.

Research output: Contribution to journalArticlepeer-review

Correlation analysis of materials properties by machine learning: Illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys

Chong, X., Shang, S. L., Krajewski, A. M., Shimanek, J. D., Du, W., Wang, Y., Feng, J., Shin, D., Beese, A. M. & Liu, Z., Jul 2021, In: Journal of Physics Condensed Matter. 33, 29, 295702.

Research output: Contribution to journalArticlepeer-review

Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations

Chong, X. Y., Palma, J. P. S., Wang, Y., Shang, S. L., Drymiotis, F., Ravi, V. A., Star, K. E., Fleurial, J. P. & Liu, Z. K., Sep 15 2021, In: Acta Materialia. 217, 117169.

Research output: Contribution to journalArticlepeer-review

Underpinned exploration for magnetic structure, lattice dynamics, electronic properties, and disproportionation of yttrium nickelate

Du, J., Shang, S. L., Wang, Y., Zhang, A., Xiong, S., Liu, F. & Liu, Z. K., Jan 1 2021, In: AIP Advances. 11, 1, 015028.

Research output: Contribution to journalArticlepeer-review


Gao, Q. N., Wang, J., Du, Y., Shang, S. L., Liu, Z. K. & Liu, Y. J., 2021, In: Journal of Mining and Metallurgy, Section B: Metallurgy. 57, 1, p. 31-40 10 p.

Research output: Contribution to journalArticlepeer-review

Searching for a route to synthesize in situ epitaxial Pr2Ir2O7 thin films with thermodynamic methods

Guo, L., Shang, S. L., Campbell, N., Evans, P. G., Rzchowski, M., Liu, Z. K. & Eom, C. B., Dec 2021, In: npj Computational Materials. 7, 1, 144.

Research output: Contribution to journalArticlepeer-review

Preparation of CoGe2-type NiSn2at 10 GPa

Leineweber, A., Wetzel, M. H., Martin, S., Shang, S. L. & Liu, Z., 2021, (Accepted/In press) In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 20210115.

Research output: Contribution to journalArticlepeer-review