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
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
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
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
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
Simultaneous Optimization of Crystal Plasticity Hardening Parameters
Shimanek, J. D., Liu, Z. K. & Beese, A. M., Jan 2025, In: JOM. 77, 1, p. 324-335 12 p., 113747.Research output: Contribution to journal › Article › peer-review
Lorenz number and electronic thermoelectric figure of Merit: Thermodynamics and direct DFT calculations
Wang, Y., Soldan Palma, J. P., Shang, S. L., Chen, L. Q. & Liu, Z. K., Feb 5 2025, In: Computational Materials Science. 249, 113647.Research output: Contribution to journal › Article › peer-review
Effect of local variations in thermal history on the microstructures and hardness of a high-strength, low-alloy martensitic steel made by directed energy deposition
Britt, C., Cluff, S., Liu, Z. K., Beese, A. M. & Keist, J., Sep 2024, In: Materials Science and Engineering: A. 910, 146890.Research output: Contribution to journal › Article › peer-review
Thermodynamics and transport in molten chloride salts and their mixtures
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., 2024, (Accepted/In press) In: Physical Chemistry Chemical Physics.Research output: Contribution to journal › Article › peer-review
Quantitative understanding of the initial stage of liquid to crystalline or amorphous phase transitions
Dong, H. D., Zhang, P., Qin, M. Y., Hui, J., Wang, H., Liu, Z. K. & Xiang, X. D., Sep 18 2024, In: Innovation Materials. 2, 3, 100086.Research output: Contribution to journal › Article › peer-review
Underpinnings behind the magnetic order-to-disorder transition and property anomaly of disproportionated insulating samarium nickelate
Du, J., Zhang, Z., Shang, S. L., Zhang, A., Wang, Y., Liu, Z. K. & Liu, F., Apr 15 2024, In: Acta Materialia. 268, 119783.Research output: Contribution to journal › Article › peer-review
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Evans, M. L., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Castañeda Balderas, R., Choudhary, K., Díaz Díaz, A., Domínguez García, R., Eckert, H., Eimre, K., Fuentes Montero, M. E., Krajewski, A. M., Mortensen, J. J., Nápoles Duarte, J. M., Pietryga, J. & Qi, J. & 39 others, , Apr 18 2024, In: Digital Discovery. 3, 8, p. 1509-1533 25 p.Research output: Contribution to journal › Article › peer-review
Unveiling thermal stresses in RETaO4 (RE = Nd, Sm, Eu, Gd, Tb, Dy, Ho and Er) by first-principles calculations and finite element simulations
Gan, M., Chong, X., Lu, T., Yang, C., Yu, W., Shang, S. L., Wang, Y., Liu, Z. K. & Feng, J., Jun 1 2024, In: Acta Materialia. 271, 119904.Research output: Contribution to journal › Article › peer-review