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
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
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
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
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
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
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 journal › Comment/debate › peer-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 journal › Review article › peer-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 journal › Article › peer-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 journal › Article › peer-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. H., Chen, L. Q., Zhu, L., Liu, Z. K. & Zhang, Q. M., 2025, (Accepted/In press) In: Small Science.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-review