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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
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
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
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
Zentropy Theory for Positive and Negative Thermal Expansion
Liu, Z. K., Wang, Y. & Shang, S. L., Dec 2022, In: Journal of Phase Equilibria and Diffusion. 43, 6, p. 598-605 8 p.Research output: Contribution to journal › Review article › peer-review
Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding
Pan, B., Sun, H., Shang, S. L., Banu, M., Wang, P. C., Carlson, B. E., Liu, Z. K. & Li, J., Nov 2022, In: Journal of Manufacturing Processes. 83, p. 212-222 11 p.Research output: Contribution to journal › Article › peer-review
Tailoring critical Al concentration to form external Al2O3 scale on Ni–Al alloys by computational approach
Ross, A., Shang, S. L., Fang, H., Lindwall, G., Liu, X. L., Zhao, W., Gleeson, B., Gao, M. C. & Liu, Z. K., Dec 2022, In: Journal of the American Ceramic Society. 105, 12, p. 7770-7777 8 p.Research output: Contribution to journal › Article › peer-review
Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis
Shimanek, J. D., Shang, S., Beese, A. M. & Liu, Z. K., Sep 2022, In: Computational Materials Science. 212, 111564.Research output: Contribution to journal › Article › peer-review
Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations
Shimanek, J. D., Qin, S., Shang, S. L., Liu, Z. K. & Beese, A. M., 2022, (Accepted/In press) In: JOM.Research output: Contribution to journal › Article › peer-review