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(Bi_(0.51)Na_(0.47))TiO_(3) based lead free ceramics with high energy density and efficiency

Journal of Materiomics 2019年第3期5卷 385-393页

作者： Yu Huang Fei Li Hua Hao Fangquan Xia Hanxing Liu Shujun Zhang State Key Lab Silicate Materials for Architecture Center for Smart Materials and Device IntegrationSchool of Materials Science and EngineeringWuhan University of TechnologyWuhan430070China Electronic Materials Research Laboratory Key Lab Ministry of Education and International Center for Dielectric ResearchSchool of Electronic and Information EngineeringXi'an Jiaotong UniversityXi'an710049China School of Chemistry and Chemical Engineering University of JinanJinan250022China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device IntegrationInternational School of Materials Science and EngineeringWuhan University of TechnologyWuhan430070China Institute for Superconducting and Electronic Materials Australian Institute of Innovative MaterialsUniversity of WollongongNSW2500Australia

Dielectric ceramics with high energy storage density and energy efficiency play an important role in high power energy storage *** this work,lead free relaxor ferroelectric ceramics in (1-x) Bi_(0.51)Na_(0.47)TiO_(3-x)Ba(Zr_(0.3)Ti_(0.7))O_(3)(BNT-BZT100x:x=0.20,0.30,0.40 and 0.50)system are fabricated by conventional solid-state sintering *** BNT-BZT100x ceramics are sintered dense with minimal pores,exhibiting pseudocubic symmetry and strong relaxor characteristic.A high energy storage density of 3.1 J/cm^(3) and high energy efficiency of 91% are simultaneously achieved in BNT-BZT40 ceramic with 0.1mm in thickness,at the applied electric field of 280 kV/*** temperature stability of the energy density is studied over temperature range of 20-160℃ ,showing minimal variation below 1.5%,together with the excellent cycling reliability(the variations of both energy density and efficiency are below 3% up to 106 cycles),making BNT-BZT40 ceramic promising candidate for high-temperature dielectric and energy storage applications.

关键词： Energy storage Lead free ceramic Relaxor characteristic

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Hydrophobic interface layer improves the moisture tolerance and efficiency of ambient air-processed perovskite solar cells

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Fundamental Research 2024年

作者： Wanjie Yin Huiming Luo Ligang Yuan Yuxuan Sun Xiao Yang Longyan Zhang Yong Peng Qing-Song Jiang Faculty of Electronic Information Engineering Huaiyin Institute of Technology Huai'an 223003 China Institute for Materials Discovery University College London Malet Place London WC1E 7JE UK Key Laboratory for Optoelectronic Information Perception and Instrumentation of Jiangxi Province Key Laboratory of Nondestructive Testing Ministry of Education School of the Testing and Photoelectric Engineering Nanchang Hangkong University Nanchang 330063 China State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China

Because perovskite films degrade quickly in humidity conditions, perovskite solar cells (PSCs) prepared in ambient air still show lower photovoltaic performance than those prepared in an inert atmosphere. Here, we offer an effective interfacial passivation method via a poly(N-vinylcarbazole) (PVK) layer to protect perovskite films and prevent their moisture degradation under ambient air conditions. The power conversion efficiency of the PVK-based champion PSC is 23.27% and is higher than that of the control PSC (20.94%). Meanwhile, the PVK-based perovskite films exhibit a large water contact angle, which is attributed to the hydrophobic nature of the uniformly deposited PVK layer. This leads to no significant effect for the PVK-based perovskite film with moisture degradation for 6 days under an RH of 50%, and the corresponding PVK-based PSC exhibits a higher efficiency of 21.64% PCE and a smaller hysteresis index (HI). Moreover, even after 3550 hours of storage in an argon glovebox, the PVK-based PSC retains 98% of its initial efficiency.

关键词： perovskite solar cells ambient air fabrication poly(N-vinylcarbazole) surface passivation hydrophobic property

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Sym- andAsym-Expanded Heterohelicene Isomers Featuring Extended Multi-Resonance Skeleton for Narrowband Deep-Blue Fluorescence

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Angewandte Chemie 2025年

作者： Dr. Xuan Zeng Xiaofeng Luo Dr. Guoyun Meng Prof. Xuewen Wang Dr. Dongdong Zhang Prof. Lian Duan School of Chemistry Chemical Engineering and Life Science State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 P. R. China Key Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education Department of Chemistry Tsinghua University Beijing 100084 P. R. China These authors contributed equally to this work Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu hydrogen Valley Foshan 528200 P. R. China Center for Flexible Electronics Technology Tsinghua University Beijing 100084 P. R. China

Expanded heterohelicenes composed of alternating linearly and angularly fused multi-resonance (MR) skeletons have gained wide interest owing to their promising narrowband emissions. Herein, a pair of sym - and asym -expanded heterohelicene isomers was obtained by merging boron/oxygen (B/O)-embedded MR triangulene and indolo[3,2,1- jk ]carbazole units via one-pot synthesis. Owing to their fully resonating extended helical skeleton, the target heterohelicenes exhibit a significantly narrowed spectra bandwidth while emission red-shifting, thus affording deep-blue narrowband emission with a peak at approximately 460 nm, full-width-at-half-maximum (FWHM) of only 18 nm, and near-unity photoluminescence quantum yields. In comparison to the symmetrical structure, the asym -expanded heterohelicene displays suppressed aggregation within doped films, thereby showing superior narrowband electroluminescence in devices with CIE coordinates of (0.12, 0.18) and a high external quantum efficiency of up to 25 %, which retains 18.1 % even at a high luminance of 10,000 cd m −1 . Overall, this work provides a novel paradigm for the development of narrowband expanded heterohelicenes.

关键词： multiple resonance expanded helicene asymmetrical heterohelicene narrowband emission spectral broadening

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Effect of SiC additions on microstructure evolution and mechanical properties of W-based composite prepared by arc-melting

Effect of SiC additions on microstructure evolution and mech...

引用

Chinese materials Conference, 2018

作者： Kang, Kejia Fan, Peng Zhang, Jian Luo, Guoqiang Shen, Qiang Zhang, Lianmeng State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

ISBN: (纸本)9783035713848

In this study, the W-Si-C multi-phase composites were fabricated by an arc melting method. With addition of SiC, the grain size of W is obviously reduced, and the small angle misorientation becomes dominate, which is beneficial for the improvement of deformability. The effects of SiC additions (from 0.5 to 3wt%) on the microstructure and mechanical properties are mainly investigated. With 1 wt% SiC addition, the flexural strength reaches the highest value. The self-generation of W5 Si3 may enhance the strength and ductility, but too much W5 Si3 exists as brittle BP (Brittle to Plastic) microstructure. The highest flexural strength is obtained at approximately 1 vol% W5 Si3. © 2019 Trans Tech Publications, Switzerland.

关键词： Silicon carbide

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Dislocation-induced Y segregation at basal-prismatic interfaces in Mg

arXiv

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arXiv 2020年

作者： Huang, Zhifeng Turlo, Vladyslav Wang, Xin Chen, Fei Shen, Qiang Zhang, Lianmeng Beyerlein, Irene J. Rupert, Timothy J. State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Department of Mechanical and Aerospace Engineering University of California IrvineCA92697 United States Department of Materials Science and Engineering University of California IrvineCA92697 United States Materials Department University of California Santa BarbaraCA93106 United States

Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this critical gap, this work investigates the segregation behavior of Y at basal-prismatic interfaces with various structures using atomistic simulations. The calculated interfacial energies show that short coherent interfaces and long semi-coherent interfaces containing disconnections and dislocations are more energetically stable than disordered interfaces, which is supported by our experimental observations. The segregation energy of Y at these lowest energy basal-prismatic interfaces shows a clear correlation with the atomic hydrostatic stress, highlighting the importance of local extension stresses for segregation. In addition, sites around dislocations at the semi-coherent basal-prismatic interfaces demonstrate lower segregation energy, indicating that local defects such as interfacial dislocations can further enhance the segregation. In its entirety, this study indicates that the segregation of solutes can be affected by a number of different aspects of the local structure at complex interfaces in Mg alloys. Mg;Misfit;Segregation;Dislocation;Basal-Prismatic Interface. Copyright © 2020, The Authors. All rights reserved.

关键词： Magnesium alloys

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Reversible Zn Metal Anodes Enabled by Trace Amounts of Underpotential Deposition Initiators

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Angewandte Chemie 2023年第18期135卷

作者： Yuhang Dai Chengyi Zhang Wei Zhang Lianmeng Cui Chumei Ye Xufeng Hong Jinghao Li Ruwei Chen Wei Zong Xuan Gao Jiexin Zhu Peie Jiang Qinyou An Prof. Dan J. L. Brett Prof. Ivan P. Parkin Dr. Guanjie He Prof. Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 P. R. China Christopher Ingold Laboratory Department of Chemistry University College London London WC1H 0AJ UK Electrochemical Innovation Lab Department of Chemical Engineering University College London London WC1E 7JE UK Institute of Technological Sciences Wuhan University Wuhan 430072 P. R. China Department of Materials Science and Metallurgy University of Cambridge Cambridge CB3 0FS UK Beijing Key Laboratory of Theory and Technology for Advanced Batteries Materials School of Materials Science and Engineering Peking University Beijing 100871 P. R. China

Routine electrolyte additives are not effective enough for uniform zinc (Zn) deposition, because they are hard to proactively guide atomic-level Zn deposition. Here, based on underpotential deposition (UPD), we propose an “escort effect” of electrolyte additives for uniform Zn deposition at the atomic level. With nickel ion (Ni 2+ ) additives, we found that metallic Ni deposits preferentially and triggers the UPD of Zn on Ni. This facilitates firm nucleation and uniform growth of Zn while suppressing side reactions. Besides, Ni dissolves back into the electrolyte after Zn stripping with no influence on interfacial charge transfer resistance. Consequently, the optimized cell operates for over 900 h at 1 mA cm −2 (more than 4 times longer than the blank one). Moreover, the universality of “escort effect” is identified by using Cr 3+ and Co 2+ additives. This work would inspire a wide range of atomic-level principles by controlling interfacial electrochemistry for various metal batteries.

关键词： Aqueous Battery Electrolyte Additive Interfacial Electrochemistry Underpotential Deposition Zinc Anode

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[email protected] SiO x /C microspheres with semi-graphitic carbon coating on the exterior and interior surfaces for durable lithium storage

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Energy Storage materials 2019年 19卷 299-305页

作者： Zhenhui Liu Yunlong Zhao Ruhan He Wen Luo Jiashen Meng Qiang Yu Dongyuan Zhao Liang Zhou Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and † Processing Wuhan University of Technology Wuhan 430070 PR China Department of Chemistry and Chemical Biology Harvard University Cambridge MA 02138 USA Department of Chemistry and Shanghai Key Lab of Molecular Catalysis and Innovative Materials and Laboratory of Advanced Materials Fudan University Shanghai 200433 PR China

Silicon oxides (SiO x ) represent an attractive high-capacity lithium-ion battery (LIB) anode material. However, the huge volume variation of SiO x causes rapid capacity fading and unstable solid electrolyte interface, seriously limiting the practical application. To address the inherent defects of SiO x , herein, we designed a [email protected] structured SiO x /C anode with semi-graphitic carbon coatings on the exterior and interior surfaces (SiO x /C-CVD) through sol-gel process, selective etching, and chemical vapor deposition. The unique composite nanostructure endows the SiO x /C-CVD high electrical conductivity and excellent structural stability. The as-prepared SiO x /C-CVD composite demonstrates a high reversible capacity (1165 mA h g -1 at 100 mA g -1 ) as well as outstanding durability (972 mA h g -1 after 500 cycles at 500 mA g -1 ). Furthermore, the full cells of SiO x /C-CVD//LiCoO 2 are also assembled, delivering a high energy density of ~428 W h kg -1 with a stable cycling behavior. The carbon coated [email protected] design might be applied to optimize the lithium storage performances of other high-capacity anode materials suffering from poor electrical conductivity and large volume variations.

关键词： Silicon oxides [email protected] structure Semi-graphitic carbon Lithium storage anode

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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

arXiv

引用

arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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Stable[email protected]Core–Shell Nanocubes with Finely Tuned Sizes for the Reduction of Nitroaromatics

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ACS Applied Nano materials 2019年第7期2卷 4584-4593页

作者： Guimin Zhang Ji Feng Shuai Wang Bozhe Xu Wenqiang Ding Weimin Wang Zhengyi Fu School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology Wuhan 430070 P. R. China Department of Chemistry University of California Riverside California CA92521 United States State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 P. R. China

This paper reports a seed-mediated growth of[email protected]core–shell nanocubes with controllab.e edge lengths from 49 to 103 nm in an aqueous system using cetyltrimethylammonium bromide (CTAB) capped Pd nanocubes with sizes of 21 nm as seeds. During the growth, ascorbic acid (AA) was served as the reductant and hexadecylamine (HDA) as the capping agent and ligand to form a coordination complex with Cu2+. The edge lengths of[email protected]nanocubes could be finely tuned by changing the volume of Pd seeds while maintaining the amount of CuCl2precursor. Cu atoms initially nucleated on one or two faces of a Pd seed via localized epitaxial growth. Due to the lattice mismatch between Pd and Cu (7.1%), Pd cores were not located in the center of Cu shells during the initial deposition of Cu. Interestingly, most of Pd cores could transfer to the center of Cu nanocubes by dissolving and regrowing of the boundary to decrease the interfacial strain when a sufficient amount of CuCl2precursor and reaction time were provided. The[email protected]nanocubes exhibited strong LSPR signals and long-term stability which could be a low-cost potential substitute for Au and Ag for applications in sensing, surface-enhanced spectroscopy, optoelectronics, and photocatalysis. By comparison of the rate constant ofp-nitrophenol reduction reaction over[email protected]nanocubes with different sizes as catalyst, 83 nm[email protected]nanocubes showed the highest catalytic activity.

关键词： Palladium Nanocubes Surface plasmon resonance Transmission electron microscopy Epitaxy

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Designing Polymer-in-Salt Electrolyte and Fully Infiltrated 3D Electrode for Integrated Solid-State Lithium Batteries

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Angewandte Chemie 2021年第23期133卷

作者： Wenyi Liu Chengjun Yi Linpo Li Shuailei Liu Qiuyue Gui Deliang Ba Prof. Yuanyuan Li Prof. Dongliang Peng Prof. Jinping Liu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing and School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology Wuhan Hubei 430070 P. R. China School of Optical and Electronic Information Huazhong University of Science and Technology Wuhan 430074 P. R. China State Key Lab of Physical Chemistry of Solid Surface Fujian Key Laboratory of Materials Genome Collaborative Innovation Center of Chemistry for Energy Materials College of Materials Xiamen University Xiamen 361005 P. R. China

Solid-state lithium batteries (SSLBs) are promising owing to enhanced safety and high energy density but plagued by the relatively low ionic conductivity of solid-state electrolytes and large electrolyte–electrode interfacial resistance. Herein, we design a poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP)-based polymer-in-salt solid electrolyte (PISSE) with high room-temperature ionic conductivity (1.24×10 −4 S cm −1 ) and construct a model integrated TiO 2 /Li SSLB with 3D fully infiltration of solid electrolyte. With forming aggregated ion clusters, unique ionic channels are generated in the PISSE, providing much faster Li + transport than common polymer electrolytes. The integrated device achieves maximized interfacial contact and electrochemical and mechanical stability, with performance close to liquid electrolyte. A pouch cell made of 2 SSLB units in series shows high voltage plateau (3.7 V) and volumetric energy density comparable to many commercial thin-film batteries.

关键词： 3D electrolyte infiltration interfacial engineering nanostructured thin-film batteries polymer-in-salt electrolytes solid-state lithium batteries

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