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National science Review 2024年第4期11卷 195-205页

作者： Yanhua Wan Changyao Wang Xingmiao Zhang Yang Yin Mengmeng Liu Bing Ma Linlin Duan Yuzhu Ma Wei Zhang Changlin Zheng Dongliang Chao Fei Wang Yongyao Xia Wei Li Department of Chemistry Laboratory of Advanced Materials Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials State Key Laboratory of Molecular Engineering of Polymers College of Chemistry and Materials ScienceFudan University State Key Laboratory of surface physics and Department of physics Fudan University

Due to their uncontrollable assembly and crystallization process,the synthesis of mesoporous metal oxide single crystals remains a formidable ***,we report the synthesis of single-crystal-like mesoporous Li2TiSiO5by using soft micelles as *** key lies in the atomic-scale self-assembly and step-crystallization processes,which ensure the formation of single-crystal-like mesoporous Li2TiSiO5microparticles via an oriented attachment growth mechanism under the confinement of an in-situ formed carbon *** mesoporous Li2TiSiO5anode achieves a superior rate capability(148 mAh g-1at5.0 A g-1) and outstanding long-term cycling stability(138 mAh g-1after 3000 cycles at 2.0 A g-1) for lithium storage as a result of the ultrafast Li+diffusion caused by penetrating mesochannels and nanosized crystal frameworks（5-10 nm）.In comparison,bulk Li2TiSiO5exhibits poor rate capability and cycle performance due to micron-scale diffusion *** method is very simple and reproducible,heralding a new way of designing and synthesizing mesoporous single crystals with controllable frameworks and chemical functionalities.

关键词： mesoporous materials micelles single-crystal-like Li2TiSiO5 lithium-ion batteries

Cathodic corrosion as a facile and universal method for scalable preparation of powdery single atom electrocatalysts

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nano Research 2024年第6期17卷 4943-4950页

作者： Rui Li Xiayan Yan Meng Liu Qingkai Zhao Jie Du Xinxin Tan Jingwen Ba Rongguang Zeng Wenhua Luo Jingsong Xu Institute of Materials China Academy of Engineering PhysicsJiangyou 621907China science and Technology on surface physics and Chemistry Laboratory Jiangyou 621908China

Top-down strategy has been widely applied for synthesis of metal single atom catalysts(SACs)via converting metal nanoparticles or bulk metals into atomically dispersed ***,we report a simple electrochemical atomic migration strategy for top-down synthesis of SACs via a facile cathodic corrosion process without involving high temperature or harsh *** of metal nanoparticles on cathode are firstly disbanded under high negative voltage,and emitted into the electrolyte in the form of atomic metal anions in Zintl *** escaped atomically dispersed metal species are then oxidized by water molecules and captured by the defects on the pre-added nitrogen doped carbon carriers in the *** cathodic corrosion strategy is confirmed to be suitable for scalable synthesis of kinds of metal SACs(e.g.,Pt,Pd,and Ir)on doped carbon ***,the as-prepared nitrogen doped carbon powder supported Pt SACs exhibit superior catalytic activity toward hydrogen evolution reaction(HER)with a low overpotential of 0.024 V at 10 mA·cm^(−2)and a low Tafel slope of 29.7 mV·dec^(−1)as well as a long-term durability.

关键词： cathodic corrosion top-down strategy powdery single atom catalysts hydrogen evolution reaction scalable synthesis

Observation of accurately designed bound states in the continuum in momentum space

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Photonics Research 2024年第4期12卷 638-647页

作者： JIAJU WU JINGGUANG CHEN XIN QI ZHIWEI GUO JIAJUN WANG FENG WU YONG SUN YUNHUI LI HAITAO JIANG LEI SHI JIAN ZI HONG CHEN MOE Key Laboratory of Advanced Micro-Structured Materials School of Physics Science and EngineeringTongji UniversityShanghai 200092China State Key Laboratory of surface physics Key Laboratory of Micro-and Nano-Photonic Structures(Ministry of Education)and Department of PhysicsFudan UniversityShanghai 200433China School of Optoelectronic Engineering Guangdong Polytechnic Normal UniversityGuangzhou 510665China

Bound states in the continuum(BICs)in artificial photonic structures have received considerable attention since they offer unique methods for the extreme field localization and enhancement of light-matter ***,the symmetry-protected BICs are located at high symmetric points,while the positions of accidental BICs achieved by tuning the parameters will appear at some points in momentum *** to now,to accurately design the position of the accidental BIC in momentum space is still a ***,we theoretically and experimentally demonstrate an accurately designed accidental BIC in a two-coupled-oscillator system consisting of bilayer gratings,where the optical response of each grating can be described by a single resonator *** changing the interlayer distance between the gratings to tune the propagation phase shift related to wave vectors,the position of the accidental BIC can be arbitrarily controlled in momentum ***,we present a general method and rigorous numerical analyses for extracting the polarization vector fields to observe the topological properties of BICs from the polarization-resolved transmission ***,an application of the highly efficient second harmonic generation assisted by quasi-BIC is *** work provides a straightforward strategy for manipulating BICs and studying their topological properties in momentum space.

关键词： polarization tuning resonator

TiN/Fe_(2)N/C composite with stable and broadband high-temperature microwave absorption

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International Journal of Minerals,Metallurgy and Materials 2024年第11期31卷 2508-2517页

作者： Yahong Zhang Yi Zhang Huimin Liu Dan Li Yibo Wang Chunchao Xu Yuping Tian Hongjie Meng College of Chemistry and molecular sciences Henan UniversityKaifeng 475004China Key Laboratory of Micro-nano Materials for Energy Storage and Conversion of Henan Province Institute of Surface Micro and Nano MaterialsCollege of Chemical and Materials EngineeringXuchang UniversityXuchang 461000China School of Energy science and Technology Henan UniversityZhengzhou 450046China

Facing the complex variable high-temperature environment,electromagnetic wave(EMW)absorbing materials maintaining high stability and satisfying absorbing properties is *** study focused on the synthesis and EMW absorbing performance evaluation of TiN/Fe_(2)N/C composite materials,which were prepared using electrostatic spinning followed by a high-temperature nitridation *** TiN/Fe_(2)N/C fibers constructed a well-developed conductive network that generates considerable conduction *** heterogeneous interfaces between different components generated a significant level of interfacial *** to the synergistic effect of stable dielectric loss and optimized impedance matching,the TiN/Fe_(2)N/C composite materials demonstrated excellent and stable absorption performance across a wide temperature range(293-453 K).Moreover,TiN/Fe_(2)N/C-15 achieved a minimum reflection loss(RL)of−48.01 dB and an effective absorption bandwidth(EAB)of 3.64 GHz at 2.1 mm and 373 *** work provides new insights into the development of high-efficiency and stabile EMW absorbing materials under complex variable high-temperature conditions.

关键词： high-temperature impedance matching stable permittivity dielectric loss

A graph neural network approach to the inverse design for thermal transparency with periodic interparticle system

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Chinese physics B 2024年第8期33卷 295-303页

作者：刘斌王译浠 Department of Electronic Information and Artificial Intelligence LeShan Normal UniversityLeShan 614099China Department of physics State Key Laboratory of Surface Physicsand Key Laboratory of Micro and Nano Photonic Structures(MOE)Fudan UniversityShanghai 200438China

Recent years have witnessed significant advances in utilizing machine learning-based techniques for thermal metamaterial-based structures and devices to attain favorable thermal transport *** the various thermal transport behaviors,achieving thermal transparency stands out as particularly desirable and *** earlier work demonstrated the use of a thermal metamaterial-based periodic interparticle system as the underlying structure for manipulating thermal transport behavior and achieving thermal *** this paper,we introduce an approach based on graph neural network to address the complex inverse design problem of determining the design parameters for a thermal metamaterial-based periodic interparticle system with the desired thermal transport *** work demonstrates that combining graph neural network modeling and inference is an effective approach for solving inverse design problems associated with attaining desirable thermal transport behaviors using thermal metamaterials.

关键词： thermal metamaterial thermal transparency inverse design machine learning graph neural net-work

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Pressure-induced color change arising from transformation between intra-and inter-band transitions in LuH_(2±x)N_(y)

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science China(physics,Mechanics & Astronomy) 2024年第2期67卷 161-166页

作者： Zhe Liu Yingjie Zhang Shenyang Huang Xue Ming Qing Li Chenghao Pan Yaomin Dai Xiaoxiang Zhou Xiyu Zhu Hugen Yan Hai-Hu Wen Center for Superconducting physics and Materials National Laboratory of Solid State Microstructures and Department of PhysicsNational Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China State Key Laboratory of surface physics Key Laboratory of Micro and Nano-Photonic Structures of the Ministry of EducationDepartment of PhysicsFudan UniversityShanghai 200433China

The pressure-induced color change in the nitrogen-doped lutetium hydride has triggered extensive discussions about the underlying physics and potential ***,we study the optical response of LuH_(2±x)N_(y)in a broad frequency range at ambient pressure and its evolution with pressure in the visible spectral *** broad-band optical spectra at ambient pressure reveal a Drude component associated with intra-band electronic transitions and two Lorentz components(L1 and L2)arising from inter-band electronic *** application of pressure causes a spectral weight transfer from L1 to the Drude component,leading to a blue shift of the plasma edge in the reflectivity spectrum alongside a reduction of the high-frequency *** results suggest that the pressure-induced color change in LuH_(2±x)N_(y)is closely related to the transformation between intra-and inter-band electronic transitions,providing new insights into the mechanism of the pressure-induced color change in LuH_(2±x)N_(y).

关键词： nitrogen-doped lutetium hydride optical spectroscopy high-pressure technique color change

Effects of gallium surfactant on AlN thin films by microwave plasma chemical vapor deposition

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Journal of Semiconductors 2024年第9期45卷 53-60页

作者： Lu Wang Xulei Qin Li Zhang Kun Xu Feng Yang Shaoqian Lu Yifei Li Bosen Liu Guohao Yu Zhongming Zeng Baoshun Zhang School of physics Changchun University of Science and TechnologyChangchun 130013China nanofabrication Facility Suzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhou 215123China

In this work, AlN films were grown using gallium (Ga) as surfactant on 4° off-axis 4H-SiC substrates via microwave plasma chemical vapor deposition (MPCVD). We have found that AlN growth rate can be greatly improved due to the catalytic effect of trimethyl-gallium (TMGa), but AlN crystal structure and composition are not affected. When the proportion of TMGa in gas phase was low, crystal quality of AlN can be improved and three-dimensional growth mode of AlN was enhanced with the increase of Ga source. When the proportion of TMGa in gas phase was high, two-dimensional growth mode of AlN was presented, with the increase of Ga source results in the deterioration of AlN crystal quality. Finally, employing a two-step growth approach, involving the initial growth of Ga-free AlN nucleation layer followed by Ga-assisted AlN growth, high quality of AlN film with flat surface was obtained and the full width at half maximum (FWHM) values of 415 nm AlN (002) and (102) planes were 465 and 597 arcsec.

关键词： AlN thin film MPCVD gallium surfactant nucleation layer laser

Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 Department of physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

The dynamic surface evolution of halide perovskites induced by external energy stimulation

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National science Review 2024年第4期11卷 185-194页

作者： Feiyu Cheng Pengdong Wang Chenzhe Xu Qingliang Liao Suicai Zhang Haochun Sun Wenqiang Fan Guodong Liu Zhiyun Li Yaping Kong Li Wang Fangsen Li Zhuo Kang Yue Zhang Academy for Advanced Interdisciplinary science and Technology State Key Laboratory for Advanced Metals and Materials University of Science and Technology Beijing Beijing Key Laboratory for Advanced Energy Materials and Technologies Key Laboratory of Advanced Materials and Devices for Post-Moore ChipsMinistry of EducationBeijing Advanced Innovation Center for Materials Genome Engineering School of Materials Science and EngineeringUniversity of Science and Technology Beijing Vacuum Interconnected nanotech Workstation(nano-X) Suzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of Sciences Beijing National Laboratory for Condensed Matter physics Institute of Physics Chinese Academy of Sciences

Tracking the dynamic surface evolution of metal halide perovskite is crucial for understanding the corresponding fundamental principles of photoelectric properties and intrinsic instability. However, due to the volatility elements and soft lattice nature of perovskites, several important dynamic behaviors remain unclear. Here, an ultra-high vacuum（UHV） interconnection system integrated by surface-sensitive probing techniques has been developed to investigate the freshly cleaved surface of CH3NH3PbBr3in situ under given energy stimulation. On this basis, the detailed three-step chemical decomposition pathway of perovskites has been clarified. Meanwhile, the evolution of crystal structure from cubic phase to tetragonal phase on the perovskite surface has been revealed under energy stimulation. Accompanied by chemical composition and crystal structure evolution, electronic structure changes including energy level position,hole effective mass, and Rashba splitting have also been accurately determined. These findings provide a clear perspective on the physical origin of optoelectronic properties and the decomposition mechanism of perovskites.

关键词： metal halide perovskite external energy stimulation surface dynamic evolution surface electronic structure ultra-high vacuum interconnection system

TiN/Fe2N/C composite with stable and broadband high-temperature microwave absorption

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International Journal of Minerals,Metallurgy and Materials 2024年第11期 2508-2517页

作者： Yahong Zhang Yi Zhang Huimin Liu Dan Li Yibo Wang Chunchao Xu Yuping Tian Hongjie Meng College of Chemistry and molecular sciences Henan University Key Laboratory of Micro-nano Materials for Energy Storage and Conversion of Henan Province Institute of Surface Micro and Nano MaterialsCollege of Chemical and Materials EngineeringXuchang University School of Energy science and Technology Henan University

Facing the complex variable high-temperature environment, electromagnetic wave（EMW） absorbing materials maintaining high stability and satisfying absorbing properties is essential. This study focused on the synthesis and EMW absorbing performance evaluation of TiN/Fe2N/C composite materials, which were prepared using electrostatic spinning followed by a high-temperature nitridation process. The TiN/Fe2N/C fibers constructed a well-developed conductive network that generates considerable conduction loss. The heterogeneous interfaces between different components generated a significant level of interfacial polarization. Thanks to the synergistic effect of stable dielectric loss and optimized impedance matching, the TiN/Fe2N/C composite materials demonstrated excellent and stable absorption performance across a wide temperature range（293–453 K）. Moreover, TiN/Fe2N/C-15 achieved a minimum reflection loss（RL） of-48.01 dB and an effective absorption bandwidth（EAB） of 3.64 GHz at 2.1 mm and 373 K. This work provides new insights into the development of high-efficiency and stabile EMW absorbing materials under complex variable high-temperature conditions.

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