Expertise/Research Interests
(1) AI-driven cross-scale simulation and material design
(2) Simulation and design of battery materials
(3) Material genome
(4) Simulation and design of semiconductor physical properties and micro-nanoelectronic devices
Education Background
09/2008~07/2013, PhD in Condensed Physics, Academy for Advanced Interdisciplinary Studies, Peking University
09/2011~09/2012, Visiting Scholar, University of Nebraska at Omaha
09/2004~07/2008, Bachelor's degree in Physics/Mathematics, School of Physics/School of Mathematical Sciences, Peking University
Working Experiences
01/2025 ~ present, Tenured Associate Professor (PI), School of Advanced Materials, Shenzhen Graduate School, Peking University
09/2023 ~ present, Vice Dean, School of Advanced Materials, Shenzhen Graduate School, Peking University
03/2019 ~ 01/2025, Tenure-track Associate Professor (PI), School of Advanced Materials, Shenzhen Graduate School, Peking University
04/2018~03/2019, Deputy Director General, Science and Technology Innovation Bureau, Nanshan District, Shenzhen, China
08/2016~04/2018, Research Associate Professor, School of Advanced Materials, Shenzhen Graduate School, Peking University
06/2015~08/2016, Visiting Scholar, Lawrence Berkeley National Laboratory
09/2013~09/2015, Postdoctoral Researcher, School of Advanced Materials, Shenzhen Graduate School, Peking University
Selected Honors and Social Services
Shenzhen Youth Science and Technology Award in 2021
The first prize of Shenzhen Natural Science Award in 2018
The World's Top 2% Scientists selected by Stanford University (2021~2024)
Selected Publications
[1] Genming Lai, Yunxing Zuo*, Chi Fang, Zongji Huang, Taowen Chen, Qinghua Liu, Suihan Cui, and Jiaxin Zheng*, Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode via machine-learning-driven multi-scale simulations, npj Comput. Mater. 2025, 11, 121.
[2] GuangYin Wu, FangChao Rong, RuiQi Zhang, Jiaxin Zheng*and YaoKun Ye*, Ground-State Search and Modification Effects of Lanthanide Substitution in LiNiO2: A First-Principles Study, Sci. China Mater. 2025.
[3] Jianshu Jie*, Ming Xu*, Chun Wang, Shiqiang Fan, Fan Zhang, Haifeng Zheng, Yaokun Ye, Ruiqi Zhang, Jiahua Liu, Kangming Hu, Shucheng Li, Qinghua Liu, Yipu Zhang, Linping Sun, Xiaohe Song, Sibai Li, Yunxing Zuo, Jiaxin Zheng* Hylanemos: an integrated solution for materials simulations based on Kohn-Sham DFT, Sci. China Technol. Sci. 2025.
[4] Xian-Qi Xu, Jun-Yan Chen, Yao Jiang, Bo Xu, Xinlu Li*, Chu-Ying Ouyang*, and Jiaxin Zheng*, Origins of high air sensitivity and treatment strategies in O3-type NaMn1/3Fe1/3Ni1/3O2, J. Am. Chem. Soc. 2024, https://doi.org/10.1021/jacs.4c05255.
[5] Yining Jia, Xiaohui Hou, Kun Li, Linyu Wang, Meng Zhang, Zikun Li, Xianqi Xu* and Jiaxin Zheng*, Unraveling the oxygen evolution in layered LiNiO2 with the role of Li/Ni disordering, Energy Storage Mater. 2024, 71, 103632.
[6] Jiahua Liu, Weicheng Lin, Zhu Wang, Ying Wang, Taowen Chen, and Jiaxin Zheng*, Elastic Mechanics Study of Layered Li(NixMnyCoz)O2, PRX Energy 2024, 3, 013012.
[7] Yining Jia, Ruiqi Zhang, Chi Fang and Jiaxin Zheng*, Interpretable Machine Learning to Accelerate the Analysis of Doping Effect on Li/Ni Exchange in Ni-rich Layered Oxide Cathodes, J. Phys. Chem. Lett. 2024, 6, 1765-1773 (Front Cover).
[8] Xian-Qi Xu, Jun-Yan Chen, Jia-Hua Liu, Yi-Ning Jia, Chi Fang, Jun-Yu Jiao, Feng Pan, Yao Jiang, Bo Xu, Chu-Ying Ouyang, and Jia-Xin Zheng*, An air-sensitivity study on LiNiO2 layered cathode materials by using ab-initio molecular dynamics simulations, PRX Energy 2023, 2, 033001.
[9] Junyu Jiao, Genming Lai, Shihan Qin, Chi Fang, Xianqi Xu, Yao Jiang, Chuying Ouyang, and Jiaxin Zheng*, Tuning of surface morphology in Li layered oxide cathode materials, Acta Materialia 2022, 238, 118229.
[10] Junyu Jiao, Genming Lai, Liang Zhao, Jiaze Lu, Qidong Li, Xianqi Xu, Yao Jiang, Yan-Bing He, Chuying Ouyang, Feng Pan, Hong Li*, and Jiaxin Zheng* Self-healing mechanism of lithium in lithium metal, Adv. Sci. 2022, 9, 2105574.
