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Projects
Recent Publications
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
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
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
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., 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., 2024, (Accepted/In press) In: Advanced Electronic Materials.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. & 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
Electronic-grade epitaxial (111) KTaO3 heterostructures
Kim, J., Yu, M., Lee, J. W., Shang, S. L., Kim, G. Y., Pal, P., Seo, J., Campbell, N., Eom, K., Ramachandran, R., Rzchowski, M. S., Oh, S. H., Choi, S. Y., Liu, Z. K., Levy, J. & Eom, C. B., May 24 2024, In: Science Advances. 10, 21, adk4288.Research output: Contribution to journal › Article › peer-review
Hexagonal Formula Presented-Iron Nitrides Occurring at Low Nitrogen Contents: Interplay between Nitrogen Content and Magnetism
Leineweber, A., Wetzel, M. H., Shang, S. & Liu, Z. K., Oct 8 2024, In: Chemistry of Materials. 36, 19, p. 9890-9903 14 p.Research output: Contribution to journal › Article › peer-review
Design and validation of refractory alloys using machine learning, CALPHAD, and experiments
Li, W., Raman, L., Debnath, A., Ahn, M., Lin, S., Krajewski, A. M., Shang, S., Priya, S., Reinhart, W. F., Liu, Z. K. & Beese, A. M., Jun 2024, In: International Journal of Refractory Metals and Hard Materials. 121, 106673.Research output: Contribution to journal › Article › peer-review
Phase transformation and equation of state in Ti–45Al alloy under high pressure
Li, X., Zhu, R., Xin, J., Luo, M., Shang, S. L., Liu, Z. K., Yin, C., Funakoshi, K. I., Dippenaar, R. J., Higo, Y., Shiro, A., Reid, M., Shobu, T., Akita, K., Zhang, W. B. & Liss, K. D., Mar 2024, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 84, 102641.Research output: Contribution to journal › Article › peer-review
Boosting oxygen reduction electrocatalytic performance of Cu-Nx by modulating electron structure via construction of Cu-Nx and Cu nanocluster coupling catalyst
Liang, K., Liang, Y., Zhang, H., Tang, F., Shang, S. L., Liu, Z.-K. & Lin, J., Jun 5 2024, In: International Journal of Hydrogen Energy. 69, p. 21-30 10 p.Research output: Contribution to journal › Article › peer-review
叠熵理论：从材料基因到材料性能
Research output: Contribution to journal › Article › peer-review