张玉娟，副教授，主要应用第一性原理、分子动力学、相场方法、机器学习等方法研究与预测物质和材料的结构与性能。目前聚焦以下方向：(1) 新型二维类石墨烯材料MXene及衍生无机纳米材料对核素的分离研究；(2) 先进锕系碳氮化物核燃料新型核燃料的辐照演化行为、腐蚀行为及缺陷机制等理化性能研究；(3) 核聚变第一面壁材料钨合金的结构设计、理化性能及缺陷演化机制理论研究。主持国家自然科学基金面上项目、青年项目、国家重点研发计划子课题等纵向科研项目多项，另与企业开展多项校企合作项目。迄今在Adv. Sci.、Nanoscale、J. Hazard. Mater.、J. Nucl. Mater.、Appl. Surf. Sci.、ACS Appl. Mater. Interfaces、Appl. Phys. Lett.等期刊已发表SCI论文50余篇论文。获得2021-2022、2022-2023学年本科生“优秀导师”称号；入选2024年度科技智库青年人才计划（中国科协）。

主要科研项目：

[1] 国家自然科学基金-面上项目 新型核燃料碳/氮化铀体相及层状材料的物理性能研究，主持，66万元

[2] 国家重点研发计划-重点专项 ODS合金多元节成分设计和粉末冶金制备，子课题北科大负责人，96.5万元

[3] 北京市项目-北京市自然科学基金 辐照条件下钨基材料中缺陷结构演化行为的理论研究，主持， 20万元

[4]  2024年度科技智库青年人才计划--中国核能可持续发展现状分析与对策建议课题，主持，3万元

[5] 国家自然科学基金-青年项目 锕系氮化物燃料的结构缺陷形成与扩散机理的理论研究，主持，27.6万元

[6] 多项横向项目

主要教改项目：

[1] 北京科技大学本科生通识教育核心课程建设项目，计算材料学导论，主持

[2] 北京科技大学本科生教材建设项目，材料模拟与计算基础，主持

[3] 北京科技大学研究生教育教学改革项目，AI时代背景下ChatGPT对材料模拟课程改革探索，主持

[4] 北京科技大学人工智能赋能研究生教育探索项目，AI技术助力研究生课程智能化教学改革探索——以材料模拟类课程为例，主持

主要科研论文：

近3年：

[1] S. Li, P. Zhang, Y. Zhang*, K. Qiu, L. Wang*, J. Lan, Y. Zhang, X. Zhao, C. Miao, W. Shi*.  Multisite synergistic interaction induced selective adsorption of CB5-Ti₃C₂T₂ complex for strontium ion: A combined theoretical and experimental study. J. Harzard. Mater. 487 (2025) 137288.

[2] N. Zhang*, M. Wu, J. Li, W. Lv, J. Guo, Y. Yang*, Y. Zhang*, P. Zhang, Enhanced Hydrogen Storage Capacity in OLi3-Decorated Holey Graphitic Carbon Nitride Monolayer, ACS Appl. Mater. Interfaces 17(1) (2025) 1971-1979.

[3] J. Jin, Y. Zhang*, W. Lv, X. Zhao, C. Miao, H. Ji, Y. Yang. The s-d interaction induced hydrogen trapping effect in α-U (130)/[001] twin boundary region. Surf. Interfaces (2025) in revision.

[4] Q. Qin, L. Han, G. Xiong, Z. Guo, J. Huang, Y. Zhang*, Z. Shen*, C. Ge*, Enhancing Mechanical Properties of DLP 3D-Printed Si₃N₄ Materials through Monomer Optimization and Gas-pressure Sintering. Int. J. Min. Met. Mater. (2025) in revision.

[5] Y. Zhang, X. Zhao, Y. Zhang *, Y. Yang, W. Lv, X. Liu*, M. Chu, Z. Yang, J. Xu, C. Ge. Research progress and development trend of anti-oxidation mechanism and performance enhancement of accident-resistant nuclear fuel UN. Chin. J. Eng. 47 (2025) 1-15.

[6] K. Qiu, Y. Zhang, S. Li, J. Jin, Y. Zhang*, W. Shi, Water-stable S-functionalized Ti₃C₂ MXene for high-performance Sr and Cs adsorption, Surf. Interfaces 53 (2024) 105072.

[7] M. Wu, Y. Zhang, Y. Li, M.I. Hussain, J. Jin, S. Li, Y. Zhang*, C. Ge*, The distribution and segregation behaviors of helium in tungsten Σ5(310)/[001] grain boundary region: A first-principles study, J. Appl. Phys. 135(9) (2024) 095103.

[8] S. Li, Y. Zhang, K. Qiu, Y. Zhang*, J. Jin, W. Shi*, N-doping strategy for enhancing the adsorption performance of Ti2CT2 MXene for Sr ion, J. Appl. Phys. 136(16) (2024) 164302.

[9] Q. Qin, L. Han, G. Xiong, Z. Guo, J. Huang, Y. Zhang*, Z. Shen*, C. Ge*, Impact of Sintering Aid Type and Content on the Mechanical Properties of Digital Light Processing 3D-Printed Si3N4 Ceramics, Materials 17 (2024) 5830.

[10] Y. Yan, Q. Meng, L. Tian, Y. Cai, Y. Zhang*, Y. Chen*, Engineering of g-C3N4 for Photocatalytic Hydrogen Production: A Review, Int. J. Mol. Sci., 25 (2024) 8842.

[11] N. Zhang, Y. Shi, J. Li, Y. Zhang*, J. Guo, Z. Fu, P. Zhang*, Potential applications of OLi3-decorated h-BN monosheet for high hydrogen storage, Appl. Phys. Lett. (123) (2023) 083902.

[12] P. Zhang#, Y. Zhang#, L. Wang*, K. Qiu, X. Tang, J.K. Gibson, X. Liu, L. Mei, S. An, Z. Huang, P. Ren, Y. Wang, Z. Chai, W. Shi*, Bioinspired Macrocyclic Molecule Supported Two-Dimensional Lamellar Membrane with Robust Interlayer Structure for High-Efficiency Nanofiltration, Adv. Sci. 10(5) (2023) 2206516.

[13] K. Qiu, Y. Zhang*, L. Wang, M. Wu, J. Jin, W. Shi*, N-Functionalized Ti2C MXene as a High-Performance Adsorbent for Strontium Ions: A First-Principles Study, J. Phys. Chem. C 127(23) (2023) 11167-11175.

[14] Z. Wang, M. Wu, Y. Zhang*, J. Jin, J. Lan, K. Qiu, W. Shi*, The effects of Zr on incorporation, diffusion, and clustering behaviors of He in uranium mononitride: A first-principles study, J. Mater. Res. 38(20) (2023) 4533-4541.

[15] M. Wu, W. Lv, Y. Zhang*, Y. Yang, Z. Wang, K. Qiu, Y. Shi, B. Zhao, C. Ge*, Potassium clusters in tungsten grain boundaries: Formation mechanism and strengthening effect, J. Nucl. Mater. 573 (2023) 154135.

[16] M. Wu, Y. Zhang*, K. Qiu, Y. Shi, J. Jin, C. Ge*, The Effect of Yttrium on the Solution and Diffusion Behaviors of Helium in Tungsten: First-Principles Simulations, Materials, 15 (2022) 8468.

[17] M. Wu, Y. Zhang*, Z. Wang, K. Qiu, Y. Shi, C. Ge*, Theoretical investigation on yttrium clustering in tungsten grain boundary region and strengthening effect, J. Appl. Phys. 132(12) (2022) 125106.

2021年以前：

[18] M. Wu, Z. Wang, N. Zhang, C. Ge*, Y. Zhang*, Theoretical Predictions of the Structural and Mechanical Properties of Tungsten–Rare Earth Element Alloys, Materials 14 (2021) 3046.

[19] Y. Zhang*, M. Wu, Z. Wang, N. Zhang, C. Ge*, Engineering the band gap of Hf2CO2 MXene semiconductor by C/O doping, J. Mater. Res. 36(8) (2021) 1678-1685.

[20] Y. Zhang, J. Lan, Z. Zhuo, C. Ge, Z. Zhou, Z. Chai, W. Shi*. Theoretical study on stability, mechanical and thermodynamic properties of (Pu, Zr)N. J. Nucl. Mater. 516 (2019) 264-270.

[21] Y. Zhang, Z. Zhou, J. Lan, P. Zhang. Prediction of Ti₃C₂O₂ MXene as an effective capturer of formaldehyde. Appl. Surf. Sci. 469 (2019) 770–774.

[22] Y Zhang, W. Xia, Y. Wu, P. Zhang. Prediction of MXene based 2D tunable band gap semiconductors: GW quasiparticle calculations. Nanoscale 11 (2019) 3993.

[23] Y. Zhang, L. Wang, N. Zhang Z. Zhou. Adsorptive environmental applications of MXene nanomaterials: a review. RSC Adv. 8 (2018) 19895.

[24] Y. Zhang, N. Zhang, C. Ge. First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials. Materials 11 (2018) 2281.

[25] N. Zhang, Y. Zhang*, P. Zhang, Y. Yang, Z. Hu, C. Ge*. Theoretical insight into the effects of nitrogen and vacancy defects on the behavior of helium in tungsten. Appl. Phys. Express 11 (2018) 015801.

[26] Y. Zhang, Z. Zhou, J. Lan, B. Tao, C. Ge, Z. Chai, W. Shi*. Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides. J. Appl. Phys. 122 (2017) 115109.

[27] N. Zhang, Y. Zhang*, Y. Yang, P. Zhang, Z. Hu, C. Ge. Trapping of helium atom by vacancy in tungsten: a density functional theory study. Eur. Phys. J. B 90 (2017) 101.

[28] Y. Zhang, Z. Zhou, J. Lan, C. Ge, Z. Chai, P. Zhang, W. Shi*.Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene. Appl. Surf. Sci. 426 (2017) 572.

[29] Y.J. Zhang, Z.J. Zhou, J.H. Lan, Z.F. Chai, W.Q. Shi. Recent Progress of actinide nitride fuel properties through first-principles simulation. Sci Sin Chim. 1 (2017) 009.

[30] Y.J. Zhang, J.H. Lan, L. Wang, Q.Y. Wu, C.Z. Wang, T. Bo, Z.F. Chai, and W.Q. Shi. Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study. J. Hazard. Mater. 308 (2016) 402.

[31] Y.J. Zhang, J.H. Lan, C.Z. Wang, Q.Y. Wu, T. Bo, Z.F. Chai, and W.Q. Shi. Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride. J. Phys. Chem. C 119 (2015) 5783.

[32] Y.J. Zhang, J.H. Lan, C.Z. Wang, Q.Y. Wu, T. Bo, Z.F. Chai, and W.Q. Shi. A Comparative Study of Incorporation Properties of Ba and Zr in UN and UN₂. Sci. China Chem. 58 (2015) 7.

[33] Y.J. Zhang, J.H. Lan, T. Bo, C.Z. Wang, Z.F. Chai, and W.Q. Shi. First-principles study of barium and zirconium stability in uranium mononitride nuclear fuels. J. Phys. Chem. C 118 (2014) 14579.

[34] Y.J. Zhang, C. Wang, F.W. Zheng, and P. Zhang. Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide. J. Appl. Phys. 112 (2012) 033501.

[35] Y.J. Zhang, C. Wang, and P. Zhang. Quantum molecular dynamics simulations of thermophysical properties in fluid ethane. Phy. Rev. E 86 (2012) 061111.

[36] Y.J. Zhang, B.T. Wang, Y. Lu, Y. Yang, and P. Zhang. Electronic, mechanical and thermodynamic properties of α-UH₃: A comparative study by using the LDA and LDA+U approaches. J. Nucl. Mater. 430 (2012) 137.

[37] Y.J. Zhang, C. Wang, and P. Zhang.The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations. Phys. Plasmas 19 (2012) 112701.

[38] Y.J. Zhang, H.L. Shi, R.W. Li, and P. Zhang. Magnetic coupling properties of Mn-doped AlN nanowires: First-principles calculations. Phys. Lett. A 375 (2011) 1686.

[39] Y.J. Zhang, C. Wang, D.F. Li, and P. Zhang. Quantum molecular dynamic simulations of warm dense carbon monoxide. J. Chem. Phys. 135 (2011) 064501.

[40] Y.J. Zhang, H.L. Shi, S.X. Wang, P. Zhang, and R.W. Li. Electronic structure and magnetic coupling properties of Gd-doped AlN: first-principles calculations. Eur. Phys. J. B 77 (2010) 345.