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Projects
Recent Publications
ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling
Wang, S., Shang, S. L., Liu, Z. K. & Hao, W., Jan 6 2026, In: Proceedings of the National Academy of Sciences of the United States of America. 123, 1, e2511227122.Research output: Contribution to journal › Article › peer-review
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
A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
Goncharov, V. G., Smith, W., Li, J., Eakin, J. A., Reinhart, E. D., Boncella, J., Gibson, L. D., Bryantsev, V. S., Gong, R., Shang, S. L., Liu, Z. K., Xu, H., Clark, A. & Guo, X., Dec 2025, In: Communications Chemistry. 8, 1, 300.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
Thermodynamic modeling of the LiCl-KCl-LaCl3 system with Bayesian model selection and uncertainty quantification
Gong, R., Shang, S. L., Goncharov, V. G., Cockrell, C., Trachenko, K., Bingham, P. A., Guo, X. & Liu, Z. K., Aug 15 2025, In: Journal of Molecular Liquids. 432, 127811.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
Density Functional Theory ToolKit (DFTTK) to automate first-principles thermodynamics via the quasiharmonic approximation
Hew, N. L. E., Myers, L. A., van de Walle, A., Shang, S. L. & Liu, Z. K., Aug 2025, In: Computational Materials Science. 258, 114072.Research output: Contribution to journal › Article › peer-review
3D misfit potentials dependent deformation behaviors with respect to different dislocation core structures of fcc metals
Li, H., Du, J., Shang, S. L., Liu, Z. K. & Liu, F., Jun 2025, In: Physical Review Materials. 9, 6, 063604.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
Revealing symmetry-broken superconducting configurations by density functional theory
Liu, Z. K. & Shang, S. L., Jul 1 2025, In: Superconductor Science and Technology. 38, 7, 075021.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
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shang, S., Hew, N. L. E., Gong, R., Cockrell, C., Bingham, P. A., Guo, X., Li, J., Hong, Q. J. & Liu, Z. K., Nov 15 2025, In: Journal of Molecular Liquids. 438, 128651.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
Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations
Shang, S. L., Gao, M. C. & Liu, Z. K., Dec 2025, In: High Entropy Alloys and Materials. 3, 2, p. 307-321 15 p.Research output: Contribution to journal › Article › peer-review