ORCID: 0000-0002-2682-9584

https://scholar.google.com/citations?user=7XiJqNQAAAAJ&hl=zh-CN

黄博文，2014年在北京航空航天大学取得计算材料学方向硕士学位，同年申请到法国普瓦提埃（Université de Poitiers）大学全额博士奖学金，在Gilles Frapper教授指导下取得理论及分析化学博士学位。至今已在J. Am. Chem. Soc, Chem. Mater., Phys. Rev. Materials, J. Phys. Chem. C, Acta Mater., PCCP等杂志上发表多篇论文。

极端条件材料模拟研究中心(本人所在团队)

本中心由胡望宇教授等组建，涉及材料、物理、信息、人工智能等前沿学科，长期致力于先进能源材料的研究。本中心聚焦于：

1.先进裂变堆和未来聚变堆先进核能系统中的基础科学和关键技术问题

2.先进武器系统中关键部位材料在动态载荷下的响应行为

3.新型高能量密度电池核心材料的设计与性能预测

4.材料基因工程

本中心与美国密歇根大学、普度大学、中国科学院（等离子体所，近代物理所等）、中国工程物理研究院、中国原子能科学研究院、北京大学、天津大学等国内外知名研究机构密切合作，建立了研究生联合培养机制。毕业生就职于IT行业、科研院所、高等院校等。

2014-2018：博士 普瓦提埃大学(Université de Poitiers) 理论，分析化学

2011-2014：硕士北京航空航天大学计算材料学

2007-2011：学士辽宁大学应用物理

2022.01 -至今：湖南大学，材料科学与工程学院，副教授

2018.05 - 2021.12：湖南大学，材料科学与工程学院，助理教授

[1]国家重点研发计划：《面向新一代国产超算系统的高性能材料模拟软件》，2023.12-2026.11，子课题负责

[2]国家自然科学基金面上项目 2024.01-2027.12 《高能低感含氟稠环分子晶体的理论设计与性能评价》 主持

[3]核理化院《金属间相互作用原子模拟理论研究》，2023.01-2023.12， 主持

[4]凝固技术国家重点实验室开放课题2020.01-2021.12《超重力条件下铝铜合金凝固过程的原子模拟》 主持

[5]国家自然科学基金青年项目 2020.01-2022.12 《碱金属-碳-二氧化氮高能量密度材料的高通量结构筛选与物性研究》 主持

[6]湖南省自然科学基金青年项目2019.01-2021.12《高压下碱土金属氮化物的晶体结构预测与分析》 主持

[7]国家重点研发计划：《高通量多尺度材料模拟与性能优化设计平台》参与，技术骨干

[8]国家重点研发计划：《聚变堆金属材料中子辐照计算模拟》参与，技术骨干

代表性论文

[1]Y Fu; Q Xiao; D Yuan; W Hu; B Huang*, Atomic Simulation of Phosphorus Segregation in Nickel Grain Boundaries and Its Impact on Deformation Mechanisms, Vacuum, (2024) 113363

[2]Shihui Ning, Hongjian Chen, Dingwang Yuan, Wangyu Hu, Bowen Huang*, Development of a genetic algorithm based interatomic potential and application in thermal conductivity study of ThO2 grain boundaries, Journal of Nuclear Materials, 594 (2024) 155035

[3]J Chen; M Tao; J Xiao; M Shi; J Li; X Ding; B Huang; Jie Liu, Study on cubic boron nitride p-type element doping based on first-principles calculation, Materials Science in Semiconductor Processing, 166 (2023) 107701

[4]H Chen; D Yuan; H Geng; W Hu*; B Huang*, Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework, Computational Materials Science, 229 (2023) 112376

[5]C Xu; Z Li; L Chen; Y Ji; W Hu; B Huang*, Atomic-scale insights into the precipitation behaviors of copper atoms in liquid lithium, Fusion Engineering and Design, 194 (2023) 113901

[6]L Liu; R Qiu; Y Chen; M Jiang; N Gao; B Huang; F Gao; W Hu; H Deng, Displacement cascades database from molecular dynamics simulations in tungsten, Journal of Nuclear Materials, 580 (2023) 154415

[7]X Gan; Wa Hu; B Huang*, The motion and growth behaviors of nucleuses in Al melt solidified under supergravity condition—molecular dynamics simulation, Materials Research Express, 2023, 10 036510

[8]J Zhou; X Chen; M Guo; W Hu; B Huang; D Yuan, Enhanced Catalytic Activity of Bimetallic Ordered Catalysts for Nitrogen Reduction Reaction by Perturbation of Scaling Relations, ACS Catalysis, 2023, 13, 4, 2190–2201

[9]K Yang, Y Li, R Wang, Q Li, Bowen Huang*, X Guo, Z Zhu, T Su, H Lü*, Synthesis of Dual-Active-Sites Ni-Ni2In catalysts for selective hydrogenation of furfural to furfuryl alcohol, Fuel 2022, 325, 124898

[10]L Cai, J Zhou, X Chen, B Huang, W Hu, D Yuan*, Pt-based intermetallic compounds with tunable activity and selectivity toward hydrogen production from formic acid, Applied Surface Science 2022, 597, 153530

[11]X Guo, X Gan, H Niu, B Huang*, W Hu, Unraveling the mechanisms of aluminum solidification under hyper-gravity condition from molecular dynamics simulations, Journal of Applied Physics 2022, 132 (2), 025101

[12]X Deng, Y Xiao, Y Ma, B Huang*, W Hu*, The Microstructural Evolution of Nickel Single Crystal under Cyclic Deformation and Hyper-Gravity Conditions: A Molecular Dynamics Study, Metals 2022, 12 (7), 1128

[13]Y Xiao, X Deng, Y Ma, B Huang*, W Hu*, Molecular dynamics study of fatigue behavior of nickel single crystal under cyclic shear deformation and hyper-gravity condition, Modelling and Simulation in Materials Science and Engineering, 2022, 30 055006

[14]Tan J, Jian Z, Xiao S*, Li X, Wang K, Wang L, Huang B, Deng H, Zhu W, Hu W, The mechanism of plasticity and phase transition in iron single crystals under cylindrically divergent shock loading, Int. J. Mech. Sci., 2022, 217, 107032

[15]Xiong T, Huang B*, Wei J, Yao X, Xiao R, Zhu Z, Yang F, Huang Y, Yang H, Tang J*, Unveiling the promotion of accelerated water dissociation kinetics on the hydrogen evolution catalysis of NiMoO4 nanorods. J. Energy Chem. 2022, 67 805

[16]Zhou J, Yuan D*, Huang B*, Xie T, Cai L, Hu W, Highly effective Ru-based Heusler alloy catalysts for N2 activation: A theoretical study, Appl Surf Sci, 2022, 575, 151658

[17]Huang B*, Wang B, Wu S, Guegan F, Hu W, Frapper G*, Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5)x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal, Chem. Mater. 2021, 33, 13, 5298

[18]Lan F, Wang Q, Chen H, Chen Y, Zhang Y, Huang B, Liu H, Liu J, Li R*, Preparation of Hydrophilic Conjugated Microporous Polymers for Efficient Visible Light-Driven Nicotinamide Adenine Dinucleotide Regeneration and Photobiocatalytic Formaldehyde Reduction, ACS Catal. 2020, 10, 21, 12976

[19]Xu C, Wei J, Huang B*, Meng X, Xiao S, Deng H, Hu W*, Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations, J. Alloys Compd. 2020, 835:155212

[20]Xiong Y, Li X, Xiao S, Deng H, Huang B, Zhu W, Hu W*，Effect of particle packing and density on shock response in ordered arrays of Ni+ Al nanoparticles, Phys. Chem. Chem. Phys. 2019, 21:7272.

[21]Xiong Y, Li X, Xiao S, Deng H, Huang B, Zhu W, Hu W*，Molecular dynamics simulations of shock loading of nearly fully dense granular Ni–Al composites, Phys. Chem. Chem. Phys. 2019, 21:20252.

[22]Huang B, Frapper G*, Barium-Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds, Chem. Mater. 2018, 30:7623.

[23]Huang B, Frapper G*, Pressure-induced polymerization of CO2 in lithium-carbon dioxide phases , J. Am. Chem. Soc., 2018, 140: 413

[24]Angot E, Huang B, Levelut C, Le Parc R, Hermet P, Pereira A S, Aquilanti G, Frapper G, Cambon O, Haines J, Experimental a nd first-principles calculation study of the pressure-induced transitions to ametastable phase in GaPO4 a nd in the solid solution AlPO4-GaPO4”, Phys. Rev. Materials, 2017, 1:033607

[25]Yu S, Huang B, Zeng Q, Oganov A, Zhang L, Frapper G*, Emergence of novel polynitrogen molecule-like species, covalent chains, a nd layers in magnesium-nitrogen MgxNy phases under high pressure, J. Phys. Chem. C, 2017, 121:11037

[26]Yu S, Zeng Q, Oganov A*, Frapper G*, Huang B, Niu H a nd Zhang L, First-principles study of Zr–N crystalline phases: phase stability, electronic a nd mechanical properties, RSC Adv., 2017,7: 4697

[27]Yu S, Huang B, Jia X, Zeng Q, Oganov A*, Zhang L, Frapper G*, Exploring the real ground-state structures of molybdenum dinitride, J Phys Chem C. 2016, 120:11060

[28]Huang B, Shang J*, Liu Z, Chen Y, Atomic simulation of bcc niobiumΣ5<001>{310} grain boundary under shear deformation, Acta Mater. 2014,77:1