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
Ab-initio CALPHAD modeling of NaNH2BH3 for solid-state H2 storage applications
Amaral, R., Liu, N., Poudel, B., Li, W. & Liu, Z. K., Sep 9 2025, In: International Journal of Hydrogen Energy. 166, 150807.Research output: Contribution to journal › Article › peer-review
Martensitic to stainless steel gradient by laser-based directed energy deposition: Effect of thermal history on microstructure and hardness
Britt, C., Liu, Z.-K., Beese, A. M. & Keist, J., Sep 30 2025, In: Journal of Manufacturing Processes. 150, p. 662-669 8 p.Research output: Contribution to journal › Article › peer-review
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 journal › Article › peer-review
A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
Goncharov, V. G., Smith, W., Li, J., Eakin, J. A., Reinhart, E. D., Boncella, J., Gibson, L. D., Bryantsev, V. S., Gong, R., Shang, S. L., Liu, Z. K., Xu, H., Clark, A. & Guo, X., Dec 2025, In: Communications Chemistry. 8, 1, 300.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-review
Thermodynamic modeling of the LiCl-KCl-LaCl3 system with Bayesian model selection and uncertainty quantification
Gong, R., Shang, S. L., Goncharov, V. G., Cockrell, C., Trachenko, K., Bingham, P. A., Guo, X. & Liu, Z. K., Aug 15 2025, In: Journal of Molecular Liquids. 432, 127811.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-review
Density Functional Theory ToolKit (DFTTK) to automate first-principles thermodynamics via the quasiharmonic approximation
Hew, N. L. E., Myers, L. A., van de Walle, A., Shang, S. L. & Liu, Z. K., Aug 2025, In: Computational Materials Science. 258, 114072.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-review
3D misfit potentials dependent deformation behaviors with respect to different dislocation core structures of fcc metals
Li, H., Du, J., Shang, S. L., Liu, Z. K. & Liu, F., Jun 2025, In: Physical Review Materials. 9, 6, 063604.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-review
Correction to: 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., 2025, (Accepted/In press) In: Journal of Phase Equilibria and Diffusion.Research output: Contribution to journal › Comment/debate › peer-review