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
Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe3Pt
Shang, S. L., Wang, Y. & Liu, Z. K., Mar 1 2023, In: Scripta Materialia. 225, 115164.Research output: Contribution to journal › Article › peer-review
Thermodynamic and electron transport properties of Ca3Ru2 O7 from first-principles phonon calculations and Boltzmann transport theory
Wang, Y., Xiong, Y., Yang, T., Yuan, Y., Shang, S., Liu, Z. K., Gopalan, V., Dabo, I. & Chen, L. Q., Jan 15 2023, In: Physical Review B. 107, 3, 035118.Research output: Contribution to journal › Article › peer-review
An additively manufactured γ-based high Nb-TiAl composite via coherent interface regulation
Xue, H., Liang, Y., Peng, H., Wang, Y., Shang, S. L., Liu, Z. K. & Lin, J., Jan 15 2023, In: Scripta Materialia. 223, 115102.Research output: Contribution to journal › Article › peer-review
Electronic structures and strengthening mechanisms of superhard high-entropy diborides
Yao, G., Wang, W. Y., Li, P. X., Ren, K., Lu, J. Q., Gao, X. Y., Lin, D. Y., Wang, J., Wang, Y. G., Song, H. F., Liu, Z. K. & Li, J. S., Feb 2023, In: Rare Metals. 42, 2, p. 614-628 15 p.Research output: Contribution to journal › Article › peer-review
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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-review
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts
Gong, R., Shang, S. L., Sun, H., Janik, M. J. & Liu, Z. K., Dec 2022, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 79, 102491.Research output: Contribution to journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-review