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Combining machine learning algorithms with traditional methods for resolving the atomic-scale dynamic structure of monolayer MoS_(2) in high-resolution transmission electron microscopy

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Chinese physics B 2025年第1期34卷 162-170页

作者： Yu Meng Shuya Wang Xibiao Ren Han Xue Xuejun Yue Chuanhong Jin Shanggang Lin Fang Lin Department of Applied Physics College of Electronic EngineeringSouth China Agricultural UniversityGuangzhou 510642China State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

High-resolution transmission electron microscopy(HRTEM)promises rapid atomic-scale dynamic structure ***,the precision limitations of aberration parameters and the challenge of eliminating aberrations in Cs-corrected transmission electron microscopy constrain resolution.A machine learning algorithm is developed to determine the aberration parameters with higher precision from small,lattice-periodic crystal *** proposed algorithm is then validated with simulated HRTEM images of graphene and applied to the experimental images of a molybdenum disulfide(MoS_(2))monolayer with 25 variables(14 aberrations)resolved in wide *** these measured parameters,the phases of the exit-wave functions are reconstructed for each image in a focal series of MoS_(2)*** images were acquired due to the unexpected movement of the specimen ***-dimensional data extraction reveals time-varying atomic structures and *** particular,the atomic evolution of the sulfur-vacancy point and line defects,as well as the edge structure near the amorphous,is visualized as the resolution has been improved from about 1.75?to 0.9 *** method can help salvage important transmission electron microscope images and is beneficial for the images obtained from electron microscopes with average stability.

关键词： aberration measurement high-resolution transmission electron microscopy feature-extraction networks exit-wave reconstruction monolayer MoS_(2)

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Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

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Chinese physics B 2024年第4期33卷 701-710页

作者：陈子航盛杰刘瑜施小明黄厚兵许可王越超武帅孙博刘海风宋海峰 School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics University of Science and Technology BeijingBeijing 100083China

Hydride precipitation in zirconium cladding materials can damage their integrity and *** temperature and material defects have a significant effect on the dynamic growth of *** this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium *** results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride *** ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree *** escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection ***,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial ***,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack *** research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

关键词： zirconium hydride phase-field method temperature effect mismatch degree

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Anisotropic growth of nano-precipitates governed by preferred orientation and residual stress in an Al-Zn-Mg-Cu alloy

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Journal of materials science & Technology 2024年第21期188卷 234-251页

作者： Runze Wang Hongyun Luo Sujun Wu Tianshu Zhao Xin Wang Robert O.Ritchie School of Materials Science and Engineering Beihang UniversityBeijing 100191China Key Laboratory of Aerospace Materials and Performance Beihang UniversityBeijing 100191China Beijing Key Laboratory of Advanced Nuclear Materials and Physics Beihang UniversityBeijing 100191China Beijing Advanced Innovation Centre for Biomedical Engineering Beihang UniversityBeijing 100191China Surface Engineering Institution AECC Beijing Institute of Aeronautical MaterialsBeijing 100095China Department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA

Through an understanding of diffusion,precise control of the size distribution of nano-precipitates can be essential to developing superior properties in precipitation-strengthened *** a significant influence of crystallographic orientation on the diffusion process is known to exist in low-symmetry hexagonal close-packed alloys,such anisotropic diffusion is still unidentified in high-symmetry cubic *** this work,we reveal the diffusion-controlled coarsening induced anisotropic growth process of nano-precipitates in an Al-Zn-Mg-Cu *** experimental and theoretical studies demonstrate that with an increase in the residual stress,the diffusion-controlled coarsening rate is slow along the<112>fiber texture in the alloy matrix with smaller grain *** such,we find that the diffusion activation energy will be increased along the preferred orientation with largest residual stress,which leads to a reduced diffusion-controlled coarsening ***,we demonstrate that the increase in the volume fraction of nano-precipitates originates from the rapid grain-boundary controlled coarsening of the grainboundary *** on these results,an underlying microstructural design strategy is proposed,involving the crystallographic orientation,the residual stress and the grain boundaries to manipulate the precipitate size distribution in this class of alloys.

关键词： Aluminum alloy Precipitate coarsening behavior Preferred orientation Diffusion coefficient Residual stress

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High-performance non-Fermi-liquid metallic thermoelectric materials

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npj Computational materials 2023年第1期9卷 1943-1949页

作者： Zirui Dong Yubo Zhang Jun Luo Ying Jiang Zhiyang Yu Nan Zhao Liusuo Wu Yurong Ruan Fang Zhang Kai Guo Jiye Zhang Wenqing Zhang School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Department of Materials Science and Engineering Department of Physicsand Shenzhen Institute for Quantum Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials DesignSouthern University of Science and TechnologyShenzhen 518055China Materials Genome Institute Shanghai UniversityShanghai 200444China State Key Laboratory of Photocatalysis on Energy and Environment College of ChemistryFuzhou UniversityFuzhou 350002China School of Physics and Materials Science Guangzhou UniversityGuangzhou 510006China

Searching for high-performance thermoelectric(TE)materials in the paradigm of narrow-bandgap semiconductors is hampered by a *** we report on the discovery of metallic compounds,TiFe_(x)Cu_(2x−1)Sb and TiFe1.33Sb,showing the thermopower exceeding many TE semiconductors and the dimensionless figure of merits zTs comparable with the state-of-the-art TE materials.A quasi-linear temperature(T)dependent electrical resistivity in 2–700 K and the logarithmic T-dependent electronic specific heat at low temperature coexist with the high thermopower,highlighting the strong intercoupling of the non-Fermi-liquid(NFL)quantum critical behavior of electrons with TE *** structure analysis reveals a competition between the antiferromagnetic(AFM)ordering and Kondo-like spin compensation as well as a parallel two-channel Kondo *** T-dependent magnetic susceptibility agrees with the quantum critical scenario of strong local *** work demonstrates the correlation among high TE performance,NFL quantum criticality,and magnetic fluctuation,which opens up directions for future research.

关键词： materials metallic Fermi

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In-plane spin excitation of skyrmion bags

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Chinese physics B 2023年第11期32卷 585-590页

作者：李爽李可欣刘照华朱起源赵晨博张虎石兴强王江龙王瑞宁连如乾巩朋来金晨东 Key Laboratory of Optic-Electronic Information and Materials of Hebei Province Research Center for Computational PhysicsCollege of Physics Science and TechnologyHebei UniversityBaoding 071002China College of Mathematics and Physics Chongqing University of Science and TechnologyChongqing 401331China Department of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China

Skyrmion bags are spin structures with arbitrary topological charges, each of which is composed of a big skyrmion and several small skyrmions. In this work, by using an in-plane alternating current(AC) magnetic field, we investigate the spinwave modes of skyrmion bags, which behave differently from the clockwise(CW) rotation mode and the counterclockwise(CCW) rotation mode of skyrmions because of their complex spin topological structures. The in-plane excitation power spectral density shows that each skyrmion bag possesses four resonance frequencies. By further studying the spin dynamics of a skyrmion bag at each resonance frequency, the four spin-wave modes, i.e., a CCW-CW mode, two CW-breathing modes with different resonance strengths, and an inner CCW mode, appear as a composition mode of outer skyrmion–inner skyrmions. Our results are helpful in understanding the in-plane spin excitation of skyrmion bags, which may contribute to the characterization and detection of skyrmion bags, as well as the applications in logic devices.

关键词： skyrmion bags spin-wave mode power spectral density micromagnetic simulation

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Activation mechanism of conventional electrolytes with amine solvents:Species evolution and hydride-containing interphase formation

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Journal of Energy Chemistry 2024年第11期98卷 615-622页

作者： Jinlei Zhang Ning Yuan Jing Liu Xiaosong Guo Xi Chen Zhenfang Zhou Zhonghua Zhang Guicun Li College of Materials Science and Engineering Qingdao University of Science and TechnologyQingdao 266042ShandongChina School of Materials Science and Engineering Tongji UniversityShanghai 201804China Department of Pharmacy Jining Medical UniversityRizhao 276826ShandongChina Department of Physics Xi’an Jiaotong-Liverpool UniversitySuzhou 215123JiangsuChina Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) Nankai UniversityTianjin 300071China

Rechargeable magnesium(Mg)-metal batteries have brought great expect to overcome the safety and energy density concerns of typical lithium-ion ***,interracial passivation of the Mgmetal anode impairs the reversible Mg plating/stripping chemistries,resulting in low Coulombic efficiency and large *** this work,a facile isobutylamine(IBA)-assisted activation strategy has been proposed and the fundamental mechanism has been unveiled in a specific way of evolving active species and forming MgH_(2)-based solid-electrolyte *** introducing IBA into a typical electrolyte of magnesium bis(trifluoromethanesulfo nyl) imide(Mg(TFSI)_(2)) in diglyme(G2) solvents,electrolyte species of [Mg^(2+)(IBA)5]^(2+) and protonated amine-based cations of [(IBA)H]^(+) have been detected by nuclear magnetic resonance and mass *** not only indicates direct solvation of IBA toward Mg^(2+)but also suggests its ionization,which is central to mitigating the decomposition of G2 and TFSI anions by forming neutrally charged [(IBAH^(+))(TFSI^(-))]~0 and other complex ions.A series of experiments,including cryogenic-electron microscopy,D_(2)O titration-mass spectra,and time of flight secondary ion mass spectrometry results,reveal a thin,non-passivated,and MgH_(2)-containing interphase on the Mg-metal ***,uniform and dendrite-free Mg electrodeposits have been revealed in composite *** from the activation effects of IBA,the composite electrolyte displays superior electrochemical performance(overpotential is approximately 0.16 V versus 2.00 V for conventional electrolyte;Coulombic efficiency is above 90% versus <10% for conventional electrolyte).This work offers a fresh direction to advanced electrolyte design for next-generation rechargeable batteries.

关键词： Rechargeable magnesium batteries Amine solvents Ionization MgH_(2)-based solid-electrolyte interphase

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Recent advances in tip-enhanced Raman spectroscopy probe designs

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Nano Research 2023年第4期16卷 5555-5571页

作者： Da Xu Boqun Liang Yaodong Xu Ming Liu Department of Electrical and Computer Engineering University of California-RiversideRiversideCalifornia 92521USA Materials Science and Engineering program University of California-RiversideRiversideCalifornia 92521USA

Tip-enhanced Raman spectroscopy(TERS)imaging is a super-resolution imaging technique that features the merits of both surface-enhanced Raman spectroscopy(SERS)and scanning probe microscopy(SPM),such as the high chemical sensitivity from the former and the nanoscale spatial resolution from the *** advantages make TERS an essential nanospectroscopic characterization technique for chemical analysis,materials science,bio-sensing,*** probes,the most critical factor determining the TERS imaging quality,are expected to provide a highly confined electromagnetic hotspot with a minimized scattering background for the generation of Raman signals with high spatial *** two decades of development,numerous probe design concepts have been proposed and *** review provides a comprehensive overview of the state-of-the-art TERS probe designs,from the working mechanism to the practical *** start with reviewing the recent development of TERS configurations and the corresponding working mechanisms,including the SPM platforms,optical excitation/collection techniques,and probe preparation *** then review the emerging novel TERS probe designs,including the remote-excitation probes,the waveguide-based nanofocusing probes,the metal-coated nanofocusing probes,the nanowire-assisted selective-coupling probes,and the tapered metal-insulator-metal *** discussion focuses on a few critical aspects,including the surface-plasmon-polariton(SPP)hotspot excitation technique,conversion efficiency,working frequency,and *** the end,we review the latest TERS applications and give a perspective on the future of TERS.

关键词： tip-enhanced Raman spectroscopy plasmonics scanning probe microscopy nanoscale imaging nanophotonics nanofocusing

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Computing grain boundary“phase”diagrams

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Interdisciplinary materials 2023年第1期2卷 137-160页

作者： Jian Luo Department of Nanoengineering Program of Materials Science and EngineeringUniversity of California San DiegoLa JollaCaliforniaUSA

Grain boundaries(GBs)can be treated as two-dimensional(2-D)interfacial phases(also called“complexions”)that can undergo interfacial phase-like *** bulk phase diagrams and calculation of phase diagram(CALPHAD)methods serve as a foundation for modern materials science,we propose to extend them to GBs to have equally significant *** perspective article reviews a series of studies to compute the GB counterparts to bulk phase ***,a phenomenological interfacial thermodynamic model was developed to construct GB lambda diagrams to forecast high-temperature GB disordering and related trends in sintering and other properties for both metallic and ceramic *** parallel,an Ising-type lattice statistical thermodynamic model was utilized to construct GB adsorption(segregation)diagrams,which predicted first-order GB adsorption transitions and critical *** two simplified thermodynamic models emphasize the GB structural(disordering)and chemical(adsorption)aspects,***,hybrid Monte Carlo and molecular dynamics atomistic simulations were used to compute more rigorous and accurate GB“phase”*** GB diagrams of thermodynamic and structural properties were further extended to include mechanical ***,machine learning algorithms were combined with atomistic simulations to predict GB properties as functions of four independent compositional variables and temperature in a 5-D space for a given GB in high-entropy alloys or as functions of five GB macroscopic(crystallographic)degrees of freedom plus temperature and composition for a binary alloy in a 7-D *** relevant studies are also *** perspective and outlook,including two emerging fields of high-entropy grain boundaries(HEGBs)and electrically(or electrochemically)induced GB transitions,are discussed.

关键词： CALPHAD grain boundary interfacial transition phase diagram

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Spontaneous grain refinement effect of rare earth zinc alloy anodes enables stable zinc batteries

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National science Review 2024年第7期11卷 252-262页

作者： Manjing Chen Yuxiang Gong Yunxiang Zhao Yexin Song Yan Tang Zhiyuan Zeng Shuquan Liang Peng Zhou Bingan Lu Xiaotan Zhang Jiang Zhou School of Materials Science&Engineering Hunan Provincial Key Laboratory of Electronic Packaging and Advanced Functional MaterialsCentral South University Institute of Materials Research Tsinghua Shenzhen International Graduate School Tsinghua University Department of Materials Science and Engineering City University of Hong Kong Hunan Provincial Key Defense Laboratory of High Temperature Wear-Resisting Materials and Preparation Technology Hunan University of Science and Technology School of Physics and Electronics Hunan University School of Chemistry and Materials Science University of Science and Technology of China Suzhou Institute for Advanced Research University of Science and Technology of China

Irreversible interfacial reactions at the anodes pose a significant challenge to the long-term stability and lifespan of zinc（Zn） metal batteries, impeding their practical application as energy storage devices. The plating and stripping behavior of Zn ions on polycrystalline surfaces is inherently influenced by the microscopic structure of Zn anodes, a comprehensive understanding of which is crucial but often overlooked. Herein, commercial Zn foils were remodeled through the incorporation of cerium（Ce）elements via the ‘pinning effect’ during the electrodeposition process. By leveraging the electron-donating effect of Ce atoms segregated at grain boundaries（GBs）, the electronic configuration of Zn is restructured to increase active sites for Zn nucleation. This facilitates continuous nucleation throughout the growth stage,leading to a high-rate instantaneous-progressive composite nucleation model that achieves a spatially uniform distribution of Zn nuclei and induces spontaneous grain refinement. Moreover, the incorporation of Ce elements elevates the site energy of GBs, mitigating detrimental parasitic reactions by enhancing the GB stability. Consequently, the remodeled ZnCe electrode exhibits highly reversible Zn plating/stripping with an accumulated capacity of up to 4.0 Ah cm-2in a Zn symmetric cell over 4000 h without short-circuit behavior. Notably, a ～0.4 Ah Zn||NH4V4O10pouch cell runs over 110 cycles with 83% capacity retention with the high-areal-loading cathode(≈20 mg cm-2). This refining-grains strategy offers new insights into designing dendrite-free metal anodes in rechargeable batteries.

关键词： grain refinement rare earth GB stability zinc metal batteries

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Fabrication and performance of 3C–SiC photocathode materials for water splitting

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Progress in Natural science:materials International 2024年第1期34卷 12-25页

作者： Haojie Li Zidong Zhou Xiuhua Cao Zhilan Du Wei Yan Jiawen Li Altaf Mujear Yinfei Shao Jing Chen Xuesong Wang Guohua Gao Yuxin Zhang Yongfeng Mei Zhihao Bao Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology School of Physics Science and Engineering Tongji University College of Materials Science and Engineering Chongqing University Yiwu Research Institute of Fudan University Department of Materials Science&State Key Laboratory of Molecular Engineering of Polymers Fudan University Shanghai Frontiers Science Research Base of Intelligent Optoelectronics and Perception Institute of Optoelectronics Fudan University International Institute of Intelligent Nanorobots and Nanosystems Fudan University

Since high-performance catalysts play a vital role in energy conversion efficiency during photocatalytic hydrogen evolution(PHE), they are indispensable for clean energy production and environmental sustainability. Though a lot of semiconductor materials have been developed as catalysts for PHE by water splitting, many of them(e.g.,oxides, sulfides, and phosphides) suffer from low stability and unsuitable energy band structures. In contrast, the energy band structure of cubic silicon carbide(3C–SiC) ideally spans the water redox potential, and its suitable band gap(2.36 eV) can effectively utilize most of the available sunlight. Therefore, 3C–SiC exhibits unique advantages in PHE. In this review, to aid researchers in preparing an appropriate photocatalytic material for hydrogen evolution, a thorough examination of the preparation methods of 3C–SiC is offered. The modification methods of 3C–SiC and their recent advances in enhancing its efficiency of PHE are summarized. They include morphology control, heterostructure construction, doping, and loaded co-catalysts. A deep discussion of the relationship among the photocatalytic effect, its energy band structure, and modification methods of 3C–SiC is presented. Finally, the benefits and drawbacks of various modifications for PHE are emphasized, as is the outlook for future research.

关键词： Cubic silicon carbide Photocatalytic hydrogen evolution Photocatalytic mechanism Preparation methods Improving strategies

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