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Decoupling the roles of grain boundary strength and grain size hidden in grain-level electro-chemo-mechanical failure of solid-state electrolyte

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Journal of Energy Chemistry 2025年第2期101卷 685-691页

作者： Ming Xu Xuyang Wang Zhengqian Jin Xingxing Jiao Ya Gao Zhongxiao Song Xieyu Xu Kai Xi Yangyang Liu School of Chemistry Engineering Research Center of Energy Storage Materials and Devices Ministry of Education Xi'an Jiaotong University State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Research Institute of Frontier Science Southwest Jiaotong University School of Instrument Science and Technology Xi'an Jiaotong University

Garnet lithium lanthanum zirconium oxide(Li7La3Zr2O12,LLZO) is a benchmark solid-state electrolyte（SSE） material receiving considerable attention owing to its high conductivity and chemical stability against Li *** its electro-chemo-mechanical failure mechanisms have been much investigated,the equivocal roles of grain boundary strength and grain size of LLZO remain under-explored,hindering further performance *** we decoupled the effects of grain size and grain boundary strength of polycrystalline LLZO via the combination of electrochemical kinetics and the cohesive zone *** discovered that the disintegration of LLZO is initiated by the accumulation of local displacements,which strongly relates to the changes in both grain size and grain boundary ***,variations in grain boundary strength affect the diffusion and propagation pathways of damage,while the failure of LLZO is determined by the grain *** LLZO grains facilitate transgranular damage under low grain boundary strength,which can alter local chemo-mechanics within the bulk of LLZO,leading to more extensive damage *** results showcase the structure optimization pathways by preferentially controlling the growth of lithium dendrites at grain boundaries and their penetration in garnet-type SSE.

关键词： Electro-chemo-mechanics grain boundary Growth of lithium metal Solid-state electrolyte

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grain boundary effect on structural, optical, and electrical properties of sol-gel synthesized Fe-doped SnO_(2) nanoparticles

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Chinese Physics B 2021年第4期30卷 555-564页

作者： Archana V Lakshmi Mohan Kathirvel P Saravanakumar S Department of Sciences Amrita School of EngineeringCoimbatoreAmrita Vishwa VidyapeethamIndia Research and Development Center Bharathiar UniversityCoimbatore-641046TamilnaduIndia GRD Center for Materials Research Department of PhysicsP S G College of TechnologyCoimbatore-641004TamilnaduIndia Department of Physics N S S CollegePandalam-689501KeralaIndia

Tin oxide(SnO_(2)) and iron-doped tin oxide(Sn_(1-x)Fe_(x)O_(2),x=0.05 wt%,0.10 wt%) nanoparticles are synthesized by the simple sol-gel *** structural characterization using x-ray diffraction(XRD) confirms tetragonal rutile phases of the *** variations in lattice parameters and relative intensity with Fe-doping concentration validate the incorporation of iron into the *** compressive strain present in the lattice estimated by using peak profile analysis through using Williamson-Hall plot also exhibits the influence of grain boundary formation in the *** radiative recombination and quenching observed in optical characterization by using photoluminescence spectrum(PL) and the shift in the band gap estimated from UV-visible diffused reflectance spectrum corroborate the grain boundary *** spectrum and the morphological analysis by using a field emission scanning electron microscope(FESEM) also indicate the formation of grain *** compositional analysis by using energy dispersive x-ray spectrum(EDAX) confirms Fe in the SnO_(2) *** conductivity studies exhibit that the impendence increases with doping concentration increasing and the loss factor decreases at high frequencies with doping concentration increasing,which makes the Sn_(1-x)Fe_(x)O_(2) a potential candidate for device applications.

关键词： sol-gel compressive strain grain boundary AC conductivity

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grain boundary optimization induced substantial squareness enhancement and high performance in iron-rich Sm-Co-Fe-Cu-Zr magnets

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Journal of Materials Science & Technology 2021年第26期85卷 56-61页

作者： Jun Cao Tianli Zhang Jinghua Liu Hao Xu Mingyao Hu Wei Xia Ao Wang Hui Wang Chengbao Jiang School of Materials Science and Engineering Beihang UniversityBeijing 100191China

Increasing iron content has been witnessed an essential method to improve the remanence of 2:17-type Sm-Co-Fe-Cu-Zr magnets,however,the inferior squareness factor accompanied with the increased iron content turns into a neck sticking *** this work,the grain boundary optimization induced substantial squareness enhancement from 63.4%to 91.4%,and consequently an excellent maximum energy product of 32.63 MGOe have been achieved in iron-rich Sm-Co-Fe-Cu-Zr magnets via tuning solution *** is clearly revealed that the grain boundary(GB)phases as well as the micro-twins’density in grain interiors can be controlled and interprets the enhancement mechanism of squareness.

关键词： Iron-rich Sm-Co-Fe-Cu-Zr magnet grain boundary Squareness

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grain boundary Triple Junction Effects on the Fatigue Deformation and Cracking Behaviors of Copper Tricrystal and Tetracrystals

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Journal of Materials Science & Technology 2002年第2期18卷 108-112页

作者： WeipingJLA ZhongguangWANG 等 StateKeyLaboratoryforCorrosionandProtectionofMetals InstituteofMetalresearchCASShenyang110016China StateKeyLaboratoryforFatigueandFractureofMaterials InstituteofMetalResea

Cyclic symmetrical tension-compression fatigue tests in an axial plastic strain range of 2.0×10-4 to 1.5×10-3 were performed on three copper tetracrystal specimens containing two grain boundary triple lines as well as one copper tricrystal specimen employing a multiple step method. Experimental results show that the strengthening effect of triple junction (TJ) on axial saturation stress increased with increasing plastic strain amplitude. The strengthening effects owe much to the strain incompatibilities at TJ. The cyclic stress-strain (CSS) curves of tetracrystals are higher than that of tricrystal. At low strain amplitude, deformation at TJ is smaller than that near grain boundary (GB), which results in that the width of TJ effect zone is smaller than that near GB. Whether GB split or not is associated with the angle between GB and loading axis, activation of slip systems beside GB and the accommodation and annihilation of residual dislocations on GB planes.

关键词： grain boundary Triple junction Cracking Copper tricrystal Tetracrystal

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grain boundary Passivation Modulated by Molecular Doping for High-Performance Perovskite Solar Cells

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Journal of Renewable Materials 2022年第12期10卷 3505-3519页

作者： Yangyang Hao Yue Liu Guorui Cao College of Che mical and Engineering Qingdao University of Science and TechnologyQingdao266042China

Aiming to reduce the defects of perovskite film and improve carrier transport,an organic small molecule,benzo[d]isothiazol-3(2H)-one 1,1-dioxide(OBS),is introduced as an additive in the solution-processing of perovskite and prepare uniform perovskite films with a continuous distribution of OBS at grain *** trans-form infrared spectroscopy and X-ray photoelectron spectroscopy are conducted to reveal the interactions of hydrogen bonding and coordina tion bonding between OBS and *** characterizations(including X-ray diffraction,UV-vis spectroscopy,electrochemical impedance spectroscopy,etc.)are conducted to uncover the effect of OBS on device ***,high efficiency of 23.26%is obtained for the OBS-treated device,while the control device shows only a companion efficiency of 21.60%.

关键词： Perovskite solar cells organic small molecule grain boundary hydrogen bonding coordination bonding

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grain boundary REORGANIZATION IN INTERMETALLIC COMPOUNDS NiAl AND FeAl

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Acta Metallurgica Sinica(English Letters) 2000年第2期13卷 546-550页

作者： M.D. Starostenkov, B. F. Demyanov, E.A. Kuklina and E. G. Sverdlova General Physics Department, Altai State Technical University, Lenin st 46, Barnaul, 656099, Russia

Computer simulation of grain boundaries(GB) was carried out in Fe and ordered alloys NiAl and FeAl with B2 superlattice. In this work symmetrical tilt grain boundaries =5[100](012) and = 5[100](013) are studied. The atomic interaction has been described by Morse empirical central- force *** atomic structure and energy of GB were investigated by means of construction of -surface using full atomic relaxation by method of molecular statics. It is shown that = 5 tilt GBs in Fe, Ni3Al and NiAl have several steady states. Comparison of our results with geometrical model of coincidence site lattice (CSL) was carried out. GBs in model CSL are unstable, the stabilization is achieved by additional displacement at some vector along the plane of defect.

关键词： grain boundary computer simulation γ-surface stable state metastable state

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grain boundary Effects on the Mobility of Chemical Vapor Deposition Synthesized Monolayer MoS_(2)-FETs

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Chinese Journal of Structural Chemistry 2021年第4期40卷 512-518,408页

作者： JU Qian-Kun HONG Wen-Ting LIU Wei CAS Key Laboratory of Design and Assembly of Functional Nanostructures and Fujian Provincial Key Laboratory of NanomaterialsFujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China Fuzhou 350108China

Molybdenum disulphide (MoS_(2)) has emerged as a promising candidate for low-power digital ***,grain boundaries play a decisive role in determining the carrier mobility and performance of MoS_(2)-*** this work,we report a systematic study on the grain boundary of chemical vapor deposition (CVD)MoS_(2).We found that in the ON-state,if current flows across a grain boundary that is aligned perpendicular to the channel length,the current of CVD MoS_(2)-FETs can be significantly reduced,while in the OFF-state,the effect is ***-insulator-transition is clearly observed,indicating the high quality of our CVD samples,and it is also shown that grain boundaries increase the metal-insulator-transition crossover-voltage in MoS_(2)-***,this work provides useful information and guidance in understanding the nature of carrier transport in synthesized MoS2 devices,and the developed framework can be applied to other 2D semiconductors in general,as well as in optimizing the CVD process and device design with 2D materials.

关键词： grain boundary golybdenum disulfide ghemical vapor deposition field-effect transistor

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In-plane grain boundary induced defect state in hierarchical NiCo-LDH and effect on battery-type charge storage

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Nano Research 2023年第4期16卷 4908-4916页

作者： Jinjin Ban Xiaohan Wen Honghong Lei Guoqin Cao Xinhong Liu Chunyao Niu Guosheng Shao Junhua Hu School of Materials Science and Engineering Industrial Technology Research Institute of Resource and Materials of Henan ProvinceZhengzhou UniversityZhengzhou 450001China State Center for International Cooperation on Designer Low-carbon&Environmental Materials(CDLCEM) Zhengzhou University100 Kexue AvenueZhengzhou 450001China Henan Provincial Key Laboratory for Metal Fuel Battery Foguang Power Generation Equipment Co.Ltd50 Holly StreetZhengzhou 450000China International Laboratory for Quantum Functional Materials of Henan School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450001China

Domain boundaries are regarded as the effective active sites for electrochemical energy storage materials due to defects enrichment ***,layered double hydroxides(LDHs)tend to grow into single crystalline nano sheets due to their unique two-dimentional(2D)lattice ***,much efforts were made on the designing hierarchical structure to provide more exposed electroactive sites as well as accelerate the mass ***,we demonstrate a strategy to introduce low angle grain boundary(LAGB)in the flakes of Ni/Co layered double hydroxides(NiCo-LDHs).These defect-rich nano flakes were self-assembled into hydrangea-like spheres that further constructed hollow cage *** the formation of hierarchical structure and grain boundaries are interpreted with the synergistic effect of Ni2+/Co2+ratio in an“etching-growth”*** domain boundary defect also results in the preferential formation of oxygen vacancy(Vo).Additionally,density functional theory(DFT)calculation reveals that Co substitution is a critical factor for the formation of adjacent lattice defects,which contributes to the formation of domains *** fabricated battery-type Faradaic NiCo-LDH-2 electrode material exhibits significantly enhanced specific capacitance of 899 C·g^(−1)at a current density of 1 A·g^(−1).NiCo-LDH-2//AC asymmetric capacitor shows a maximum energy density of 101.1 Wh·kg^(−1)at the power density of 1.5 kW·kg^(−1).

关键词： sacrificial template grain boundary oxygen vacancy(Vo) hierarchical structure

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The Influence of Crystallographic Orientation and grain boundary on Nanoindentation Behavior of Inconel 718 Superalloy Based on Crystal Plasticity Theory

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Chinese Journal of Mechanical Engineering 2023年第4期36卷 385-396页

作者： Wenbo Zhu Guangjian Yuan Jianping Tan Shuai Chang Shantung Tu MOE Key Laboratory of Pressure Systems and Safety East China University of Science and TechnologyShanghai 200237China

The crystal plasticity finite element method(CPFEM)is widely used to explore the microscopic mechanical behavior of materials and understand the deformation mechanism at the ***,few CPFEM simulation studies have been carried out to analyze the nanoindentation deformation mechanism of polycrystalline materials at the microscale *** this study,a three-dimensional CPFEM-based nanoindentation simulation is performed on an Inconel 718 polycrystalline material to examine the influence of different crystallographic parameters on nanoindentation behavior.A representative volume element model is developed to calibrate the crystal plastic constitutive parameters by comparing the stress-strain data with the experimental *** indentation force-displacement curves,stress distributions,and pile-up patterns are obtained by CPFEM *** results show that the crystallographic orientation and grain boundary have little influence on the force-displacement curves of the nanoindentation,but significantly influence the local stress distributions and shape of the pile-up *** the difference in crystallographic orientation between grains increases,changes in the pile-up patterns and stress distributions caused by this effect become more *** addition,the simulation results reveal that the existence of grain boundaries affects the continuity of the stress *** obstruction on the continuity of stress distribution increases as the grain boundary angle *** research demonstrates that the proposed CPFEM model can well describe the microscopic compressive deformation behaviors of Inconel 718 under nanoindentation.

关键词： Crystal plasticity grain boundary Crystallographic orientation Nanoindentation

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Numerical study on the dependence of ZnO thin-film transistor characteristics on grain boundary position

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Chinese Physics B 2011年第5期20卷 347-352页

作者：张安赵小如段利兵刘金铭赵建林 Key Laboratory of Space Applied Physics and Chemistry of Ministry of Education and College of Science Northwestern Polytechnical University

The dependence of transistor characteristics on grain boundary （GB） position in short-channel ZnO thin film transistors （TFTs） has been investigated using two-dimensional numerical simulations. To simulate the device accurately, both tail states and deep-level states are taken into consideration. It is shown that both the transfer and output characteristics of ZnO TFTs change dramatically with varying GB position, which is different from polycrystalline Si （poly-Si） TFTs. By analysing the mechanism of the carrier transportation in the device, it is revealed that the dependence is derived from the degrees of carrier concentration descent and mobility variation with CB position.

关键词： grain boundary ZnO thin film transistors trap states simulation

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