理论物理教研室-杨宇
所在单位：北京应用物理与计算数学研究所
导师职称：特聘研究员、博士生导师
电子邮箱：yang_yu@iapcm.ac.cn
招生专业：理论物理
研究方向：凝聚态物理、物理化学、计算物理
一、教育经历
2003/9 - 2008/7，博士，清华大学高等研究院，凝聚态理论物理专业
1999/9 - 2003/7，学士，兰州大学物理学院，电子器件与材料工程专业
二、工作经历
2021 - 至今，北京应用物理与计算数学研究所，特聘研究员
2011/7 - 2021，北京应用物理与计算数学研究所，副研究员
2008/7 - 2011/7，北京应用物理与计算数学研究所，助理研究员
三、研究方向及简介
主要研究方向包括： 1）腐蚀问题的微介观模拟：腐蚀问题普遍存在于各类金属及其合金材料中，导致金属氧化物、氢化物等化合物从金属表面剥落，或致使材料的机械性能降低，诱发脆性失效。我们基于第一性原理计算与事动力学蒙特卡罗模拟方法，对腐蚀相关问题开展微介观研究； 2）锕系材料的物理化学性质：由于5f电子的复杂成键与集体行为，锕系材料与超导、量子相变等多体电子凝聚现象相关联，同时也是配位化学中的热点关注体系。我们从不同锕系材料的基态电子结构出发，研究锕系材料独特的相变机理、物态方程，以及锕系元素的配位化学与萃取机理； 3）低维凝聚态物理：低维材料中，电子的费米波长或平均自由程与材料的尺寸可比，导致电子态出现新现象和可操控性，我们关注低维材料中尺寸效应对电声耦合、基本物性和化学反应活性的调控作用。在PNAS、PRL、Acta Mater.、JPCL等期刊发表SCI论文90篇，引用1276次，h因子18。主持多项重大重点部委项目、国家自然科学基金项目。获部委级二等奖一项，中物院科技创新二等奖一项。担任Nano Lett.、JPCL、Inor. Chem.、Appl. Surf. Sci.、J. Alloys Compd.等期刊审稿人。
四、个人荣誉、所获奖项
1、2013年，部委级奖励二等奖。
2、2017年，中国核学会学术年会优秀论文一等奖
3、2017年，中国工程物理研究院科技创新二等奖
五、代表性论文及成果
1)Juan Cui, Zhen-Guo Fu, Huan Zheng, Miao Zheng, Dafang Li*, Yu Yang*, “Electronic structures and physical properties of α-uranium hydride under shock compression”, Phys. Plasmas 32, 032712 (2025).
2)Jian Yang, Xiaowen Li, Yu Yang*, and Ruifen Dou*, “Strain Engineering the Optoelectronic and HER Behavior of MoS2/ZnO Heterojunction: A DFT Investigation”, The Journal of Physical Chemistry Letters 16, 2731-2741 (2025).
3)Jingyuan Jin, Yujuan Zhang*, Wenting Lv, Xuwen Zhao, Chengzhen Miao, Hefei Ji*, Yu Yang*, “The s-d interaction induced hydrogen trapping effect in α-U (130)/[001] twin boundary region”, Surfaces and Interfaces 61, 106157 (2025).
4)Juan Cui, Huan Zheng, Miao Zheng, Huajie Song*, Yu Yang*, “Enhanced carrier mobility in strain-engineered PdAs2 monolayer boosted by suppressing interband scattering”, Phys. Chem. Chem. Phys. 27, 1778-1783 (2025).
5)Ningning Zhang*, Mingyu Wu, Jiwen Li, Wenting Lv, Jinghua Guo, Yu Yang*, Yujuan Zhang*, Ping Zhang, “Enhanced Hydrogen Storage Capacity in OLi3-Decorated Holey Graphitic Carbon Nitride Monolayer”, ACS Appl. Mater. Interfaces 17, 1971 (2025).
6)Juan Cui, Chengliang Xia, Huan Zheng, Miao Zheng, Dafang Li, Yue Chen, Yu Yang*, “Wrinkled layers lead to high in-plane zT values in hexagonal CaAgSb”, Materials Today Physics 48, 101566 (2024).
7)Jun Zhou#, Juan Cui#, Shuo Du, Zihan Zhao, Jianfeng Guo, Songyang Li, Weifeng Zhang, Nan Liu, Xiaotian Li, Qinghu Bai, Yang Guo, Shuo Mi, Zhihai Cheng, Lin He, J. C. Nie, Yu Yang*, and Ruifen Dou*, “A natural indirect-to-direct band gap transition in artificially fabricated MoS2 and MoSe2 flowers”, Nanoscale 15, 7792-7802 (2023).
8)Huili Sun#, Wenting Lv#, Yu Yang, Dongdong Li, Luchun Yan, Xiaolu Pang*, Yang He*, Kewei Gao*, “Optimizing the hydrogen embrittlement resistance by tuning the structures of Cu-rich nanoprecipitates in high strength martensite stainless steels”, Acta Materialia 246, 118722 (2023).
9)Mingyu Wu, Wenting Lv, Yujuan Zhang*, Yu Yang, Zhihang Wang, Kaikai Qiu, Yaxian Shi, Bo Zhao, Changchun Ge*, “Potassium clusters in tungsten grain boundaries: Formation mechanism and strengthening effect”, Journal of Nuclear Materials 573, 154135 (2023).
10)Wenting Lv, Zhongwei Zhao, Bo Sun, Pengfei Guan*, YuYang*, Ping Zhang, “Intrinsic oxygen defects in UO2 (111) and PuO2 (111) surfaces”, Applied Surface Sciences 610, 155511 (2023).
11)Wenting Lv, Feng-ning Xue, Yujuan Zhang, Bo Sun, Yong Lu∗, Yu Yang∗, Ping Zhang, “Optical responses to hole defects in functionalized Ti3C2T2 (T= F, O, OH) MXenes”, Appl. Surf. Sci. 587, 152768 (2022).
12)Wanjun Mu*, Yu Yang, Baihua Chen, Xingliang Li, Hongyuan Wei, Yuchuan Yang, Shuming Peng*, “Overcoming structural collapse in stable zirconium phosphonate materials for strontium removal”, Separation and Purification Technology 291, 120605 (2022).
13)X. L. Liu, X. Wan, X. L. Tan, H. Yang*, Yu Yang*, J. L. Shui*, and X. K. Wang, “Nanoscale Pt5Ni36 design and synthesis for efficient oxygen reduction reaction in proton exchange membrane fuel cells”, J. Mater. Chem. A 9, 21051 (2021).
14)Xin-Xin Wang, Hefei Ji, Zi Li, Lijun Zhu, Xianglin Chen, Xiaoyong Yang, Ping Zhang, Peng Shi,* Xiaolin Wang, Yu Yang,* and Wenhui Duan, “What is the Role of Nb on Preferential Hydriding of Double-Phased Uranium, Stabilizing γ‑U, or Avoiding Hydrogen Aggregation?”, J. Phys. Chem. C 125, 9364 (2021).
15)Huiying Gao, Menglei Li*, Yu Yang*, Ping Zhang, “First-principles calculation of structural, magnetic and electronic properties of PuO2-xHx, 0≤x≤2”,J. Alloys Compd. 857, 157592 (2021).
16)Wenjing Chen‡, Xinxin Wang‡, Shujing Li, Chao Yan, Lin He, Ping Zhang, Yu Yang*, Donglin Ma, Jiacai Nie, and Ruifen Dou*, “Robust atomic-structure of the 6 ′ 2 reconstruction surface of Ge(110) protected by the electronically transparent graphene monolayer”, Phys. Chem. Chem. Phys. 22, 22711 (2020).
17)Menglei Li, Yu Yang*, Fawei Zheng, Cong Wang, and Ping Zhang*, “Electronic and vibrational properties of Pu3M (M=Al, Ga, In, and Tl): A first-principles study”, Phys. Rev. B 100, 184101 (2019).
18)C. Zhang, Y. Yang*, P. Zhang*, “Dissociation Mechanism of Water Molecules on the PuO2 (110) Surface: An Ab Initio Molecular Dynamics Study”, J. Phys. Chem. C 122, 371 (2018).
19)M. L. Li, Y. Yang, F. W. Zheng, and P. Zhang, “Electronic and vibrational properties of Pu3Ga: A theoretical explanation for the phonon softening observed in Pu-Ga alloys”, Phys. Rev. B 96, 134102 (2017).
20)Y. Yang, H. T. Liu, and P. Zhang, “Structural and electronic properties of UnOm (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory”, J. Chem. Phys. 144, 184304 (2016).