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Projects
Recent Publications
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
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
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
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
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
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
Additively manufactured TiAl-based composite with a multi-stage network structure synergically enabling strength and microstructural stability
Song, Y., Xue, H., Tong, X., Fu, L., Shang, S., Liu, Z. K., Liang, Y. & Lin, J., Jul 1 2025, In: Composites Part B: Engineering. 300, 112460.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
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
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
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
Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling
Gong, R., Shang, S., Wang, Y., Paz Soldan Palma, J., Kim, H. & Liu, Z. K., Jun 2024, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 85, 102703.Research output: Contribution to journal › Article › peer-review
Predicting phase transitions in PbTi O3 using zentropy through quasiharmonic phonon calculations
Hew, N. L. E., Shang, S. L. & Liu, Z. K., Nov 1 2024, In: Physical Review B. 110, 18, 184103.Research output: Contribution to journal › Article › peer-review
Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures
Huang, J., Liu, S., Friák, M., Qiu, C., Shang, S. L., Liu, Z. K. & Du, Y., May 1 2024, In: Acta Materialia. 269, 119796.Research output: Contribution to journal › Article › peer-review