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Recent Publications
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., 2022, (Accepted/In press) In: Nature Chemistry.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., 2022, (Accepted/In press) In: Journal of Phase Equilibria and Diffusion.Research output: Contribution to journal › Review 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
Correlation analysis of materials properties by machine learning: Illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys
Chong, X., Shang, S. L., Krajewski, A. M., Shimanek, J. D., Du, W., Wang, Y., Feng, J., Shin, D., Beese, A. M. & Liu, Z., Jul 2021, In: Journal of Physics Condensed Matter. 33, 29, 295702.Research output: Contribution to journal › Article › peer-review
Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations
Chong, X. Y., Palma, J. P. S., Wang, Y., Shang, S. L., Drymiotis, F., Ravi, V. A., Star, K. E., Fleurial, J. P. & Liu, Z. K., Sep 15 2021, In: Acta Materialia. 217, 117169.Research output: Contribution to journal › Article › peer-review
Underpinned exploration for magnetic structure, lattice dynamics, electronic properties, and disproportionation of yttrium nickelate
Du, J., Shang, S. L., Wang, Y., Zhang, A., Xiong, S., Liu, F. & Liu, Z. K., Jan 1 2021, In: AIP Advances. 11, 1, 015028.Research output: Contribution to journal › Article › peer-review
ATOMIC STRUCTURE, DIFFUSIVITY AND VISCOSITY OF Al1-xMgx MELTS FROM ab initio MOLECULAR DYNAMICS SIMULATIONS
Gao, Q. N., Wang, J., Du, Y., Shang, S. L., Liu, Z. K. & Liu, Y. J., 2021, In: Journal of Mining and Metallurgy, Section B: Metallurgy. 57, 1, p. 31-40 10 p.Research output: Contribution to journal › Article › peer-review