運用多尺度模擬與人工智能技術(shù)，并結(jié)合高通量計算和數(shù)據(jù)庫系統(tǒng),，通過構(gòu)建“物理仿真+數(shù)據(jù)驅(qū)動”的混合模型，實現(xiàn)材料成分和結(jié)構(gòu)的精準(zhǔn)預(yù)測以及工藝參數(shù)優(yōu)化,，提高材料性能和制備效率，催動傳統(tǒng)材料研發(fā)從“經(jīng)驗驅(qū)動”向“智能驅(qū)動”轉(zhuǎn)型。
本研究方向“十四五”期間代表性成果有：
1、C. J. Peng, X. G. Yao, X. Y. Miao, S. W. Chen, Q. F. Lu, X. J. Han*, D. Shi,Y. L. Shao, Y. Z. Wu and X. P. Hao*. Optimization of the process parameters for the AlN crystal growth in the PVT method through an improved numerical simulation considering partial pressure of gas phases. CrystEngComm, 2024.
2,、Xiaoyu Miao1, Shunwei Chen1, Cunjin Peng, Qiulin Bi, Jialiang Liu, Xiujun Han*. Enyan Guo, Mingzhi Wei, Conghui Si, Qifang Lu*, Self-supported Ni–Co–Fe ternary metal phosphide for highly efficient oxygen evolution reaction: DFT and experimental insights. International Journal of Hydrogen Energy, 2024.
3、Shunwei Chen*, Huajing Zhang, Yi Li, Tingfeng Chen, Hao Liu and Xiujun Han*. Revealing and Tuning the Photophysics of C=N Containing Photothermal Molecules: Excited State Dynamics Simulations. International Journal of Molecular Sciences, 2022.
4,、Kaiming Cheng*, Yan Zheng, Jiaxing Sun, Yafei Zhao, Jin Wang, Huan Yu,Dongqing Zhao, Hang Li, Jixue Zhou*, Zhenyu Ma, Junmin Wang, Cuiping Guo,Xitao Wang, Lijun Zhang, Yong Du. Investigation on the temperature-dependent diffusion growth of intermetallic compounds in the Mg-Al-Zn system: Experiment and modeling. Journal of Magnesium and Alloys, 2024.
5、Kaiming Cheng, Huixia Xu, Lijun Zhang, Jixue Zhou*, Xitao Wang, Yong Du,Ming Chen. Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells. npj Computational Materials, 2021.
6,、Qiulin Bi, Jialiang Liu, Junting Li, Hanmei Chen, Shunwei Chen*, Xiujun Han*. Predicting the magnetic properties of Fe-based bulk metallic glasses by ensemble machine learning and interpretable information. Journal of Alloys and Compounds, 2025.
