课题组（主页链接）重点聚焦的研究内容为“先进使役材料的理论计算与精准设计”，针对结构/功能材料在实际环境中的复杂服役问题，力争实现“清晰理解微观机理”和“精准设计使役性能”的目的。利用高精度、高效率、多功能、多尺度的第一性原理计算方法，探索各类合金、氧化物、抗腐蚀/硬质/润滑涂层在高温和海洋等复杂、多变、苛刻服役环境下的微观过程和性能规律，提出可靠的材料设计原理。

招生对象：博士研究生、硕士研究生、联合培养研究生。

专业要求：物理、化学、冶金、材料等相关专业。

1. Y.-Q. Zhou^#, Z. Guo^#, J. Bi*, J.-T. Ye, M. Ge, Y. Lin, S. Xiao, Y. Cao, L. Wang*, L.-F. Huang*, Unifying the atomistic trends for early-stage evolution of TiN surfaces in atmospheric and aqueous environments, Acta Materialia 289, 120909 (2025).

2. C. Ye, Q. Tian, Y. She, Y. Zhu, D. Dai, M. Wu, Q. Yan, W. Chu, T. Cai, Xu. Gui, J. Yu, H. Li, N. Jiang, W. Zhao, L.-F. Huang*, L. Fu*, C.-T. Lin*, Anticorrosive two-dimensional heterostructured nanocoatings self-assembled on steel with multiple desired merits, Journal of Colloid and Interface Science 679, 1016-1025 (2025). 

3. Q. He, T.-Y. Sun, L.-F. Huang*, Chemical-bonding and lattice-deformation mechanisms unifying the stability and diffusion trends of hydrogen in TiN and AlN polymorphs, Acta Materialia 281, 120447 (2024).

4. Q. He, D. Liu, Y. Zhou, T.-Y. Sun, L.-F. Huang*, Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations, Surface Science and Technology 2, 24 (2024).

5. S. Zhang^#, T.-Y. Sun^#, Z. Wang, R. Zhang, Y. Lin, S. Xiao, G. Su, J. Bi, P. Li, H. Zhang, L. Liang, F. Yang, Q. Zhang, L.-F. Huang*, Y. Cao*, Engineering carrier density and effective mass of plasmonic TiN films by tailoring nitrogen vacancies, Nano Letters 24, 12568-12575 (2024).

6. N. Zhang, Q. He, L. Zhang, J. Zhang, L. Huang*, X. Yao*, Homogeneous fluorine doping toward highly conductive and stable Li₁₀GeP₂S₁₂ solid electrolyte for all-solid-state lithium batteries, Advanced Materials 36, 2408903 (2024). 

7. Y. Hao, T.-Y. Sun, J.-T. Ye, L.-F. Huang*, L.-P. Wang*, Accurate simulation for 2D lubricating materials in realistic environments: from classical to quantum mechanical methods, Advanced Materials 36, 2312429 (2024).

8. T.-Y. Sun, J.-T. Ye, G. Zhang*, H. Li, R. Qiu*, L.-F. Huang*, Environmental stability of actinide oxides mapped by integrated and accurate first-principles calculations, Journal of Physical Chemistry C 128, 8505 (2024). 

9. L.-F. Huang, Y. Xie, K. Sieradzki, J.M. Rondinelli*, Elemental partitioning and corrosion resistance of Ni-Cr alloys revealed by accurate ab-initio thermodynamic and electrochemical calculations, npj Materials Degradation 7, 94 (2023).

10. G. Ma^#, J. Ye^#, M. Qin, T. Sun, W. Tan, Z. Fan, L.-F. Huang*, X. Xin*, Mn-doped NiCoP nanopin arrays as high-performance bifunctional electrocatalysis for sustainable hydrogen production via overall water splitting, Nano Energy 115, 108679 (2023).

11. Y. Hao, L. Wang*, L.-F. Huang*, Oxygen reduction reaction on MoS₂: activity enhancement and biperiodic chemical trends induced by lanthanide dopants, Nature Communications 14, 3256 (2023).

12. Y. Jin, Q. He, G. Liu, Z. Gu, M. Wu, T. Sun, Z. Zhang*, L.-F. Huang*, X. Yao*, Fluorinated Li₁₀GeP₂S₁₂ enables stable all-solid-state lithium batteries, Advanced Materials 35, 2211047 (2023).

13. K. Shi, A. Dutta, Y. Hao, M. Zhu, L. He, Y. Pan, X. Xin*, L.-F. Huang*, X. Yao*, J. Wu*, Electrochemical polishing: an effective strategy for eliminating Li dendrites, Advanced Functional Materials 32, 2203652 (2022).

14. Y. Wu, T.-Y. Sun, T. Ge, W. Zhao*, L.-F. Huang*, Eliminating the galvanic corrosion effect of graphene coating by an accurate and rapid self-assembling defect healing approach, Advanced Functional Materials 32, 2110264 (2022).

15. L.N. Walters, L.-F. Huang, J.M. Rondinelli*, A first-principles prediction of copper electrochemical oxidation and corrosion under multiple environmental factors, Journal of Physical Chemistry C 125, 14027-14038 (2021).

16. R. Zhang, X. Li, F. Meng, J. Bi, S. Zhuang, S. Peng, J. Sun, X. Wang, L. Wu, J. Duan, H. Cao, Q. Zhang*, L. Gu, L.-F. Huang*, Y. Cao*, Wafer-scale epitaxy of flexible conductive nitride films with superior plasmonic and superconducting performance, ACS Applied Materials & Interfaces 13, 60182-60191 (2021).

17. N.Z. Koocher, L.-F. Huang, J.M. Rondinelli*, Negative thermal expansion in the Ruddlesden-Popper calcium titanates, Physical Review Materials 5, 053601 (2021).

18. Y. Hao, P.-L. Gong, L.-C. Xu*, J. Pu, L. Wang, L.-F. Huang*, Contrasting oxygen reduction reactions on zero- and one-dimensional defects of MoS₂ for versatile electrochemical applications, ACS Applied Materials & Interfaces 11, 46327-46336 (2019).

19. L.-F. Huang, J.R. Scully, J.M. Rondinelli*, Modelling corrosion with first-principles electrochemical phase diagrams, Annual Review of Materials Research 49, 53-77 (2019).

20. L.-F. Huang, J.M. Rondinelli*, Reliable electrochemical phase diagrams of magnetic transition metals and their complex compounds from ab-initio high-throughput calculations, npj Materials Degradation 3, 26 (2019).

21. L.-F. Huang, N.Z. Koocher, M. Gu, J.M. Rondinelli*, Structure dependent phase stability and thermal expansion of Ruddlesden-Popper strontium titanates, Chemistry of Materials 30, 7100-7110 (2018).

22. L.-F. Huang, R.J. Santucci, M. Hutchinson, J.R. Scully, J.M. Rondinelli*, Improved electrochemical phase diagrams from theory and experiment: The Ni-water system and its complex compounds, Journal of Physical Chemistry C 121, 9782–9789 (2017).

23. L.-F. Huang, X.Z. Lu, J.M. Rondinelli*, Tunable negative thermal expansion in layered perovskites from quasi-two-dimensional vibrations, Physical Review Letters 117, 115901 (2016).

24. L.-F. Huang, B. Grabowski*, J. Zhang, M.J. Lai, C.C. Tasan, S. Sandloebes, D. Raabe, J. Neugebauer, From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys, Acta Materialia 113, 311–319 (2016). 

25. L.-F. Huang, P.L. Gong, Z. Zeng*, Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS₂, Physical Review B 90, 045409 (2014).

我们和国内外许多实验/理论研究团队长期保持紧密的合作关系，比如中国、美国、德国、以色列等国家的许多知名高校和科研院所，具有较好的国际化基础。我们擅长用精确高效的理论模拟方法来探索复杂材料体系和环境作用中的微观机理和性能规律，而这些问题也经常是无法通过常规实验途径来有效解决的。良好的理论-实验合作，不仅给实验工作解决了重要的微观科学问题，也培养了学生用先进理论技术解决实际问题的能力，还积累了我们在材料实际服役性能/机理方面的知识。