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Deep-learning enabled atomic insights into the phase transitions and nanodomain topology of lead-free(K,Na)NbO_(3) ferroelectrics

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Science China materials 2024年第9期67卷 3029-3038页

作者： Xu Zhang Bei Li Ji Zou Hanxing Liu Ben Xu Kai Liu School of Materials Science and Engineering Research Center for Materials Genome EngineeringWuhan University of TechnologyWuhan430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China International School of Materials Science and Engineering Wuhan University of TechnologyWuhan430070China Graduate School China Academy of Engineering PhysicsBeijing100193China

Lead-free K_(x)Na_(1-x)NbO_(3)(KNN)perovskites have garnered increasing attention due to their exceptional ferropiezoelectric properties,which are effectively tuned via polymorphic structures and domain ***,atomic insights into the underlying nanomechanisms governing the ferroelectricity of KNNs amidst varying factors such as composition,phase,and domain are still ***,we perform molecular dynamics simulations of phase transitions and domain dynamics for KNNs with various K/Na ratios(x=0.25∼1.0)by using ab-initio accuracy deep learning potential(DP).As a demonstration of its transferability,the newly developed DP model shows quantum accuracy in terms of the equation of states,elastic constants,and phonon dispersion relations for various KNbO_(3)and K_(0.5)Na_(0.5)NbO_(3).Furthermore,intricate temperature-dependent phase transitions and domain formation of KNNs are extensively and quantitatively *** indicate that for KNNs with compositions x ranging from 0.25 to 1.0,the paraelectric-to-ferroelectric phase transition of KNNs is driven primarily by the order-disorder effect,while the displacive effect is dominant in the subsequent ferroelectric phase ***,flux-closure or herringbone-like nanodomain patterns arranged with 90°domain walls formed close to the experimental *** analyses reveal that favorable 90°domain wall formation becomes more challenging with increasing Na content due to distinct oxygen octahedron distortion arising from the different ionic radii of K/Na *** is envisioned that the combination of unified DP and atomistic simulations will help offer a robust solution for more accurate and efficient in silico explorations of complex structural,thermodynamic,and ferroelectric properties for relevant energy storage and conversion materials.

关键词： KNN molecular dynamics deep potential phase transitions domain dynamics

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Application of an amphipathic molecule at the NiO_(x)/perovskite interface for improving the efficiency and long-term stability of the inverted perovskite solar cells

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Journal of Energy Chemistry 2023年第3期78卷 454-462,I0013页

作者： Guibin Shen Hongye Dong Fan Yang Xin Ren Ng Xin Li Fen Lin Cheng Mu Key Laboratory of Advanced Light Conversion Materials and Biophotonics Department of ChemistryRenmin University of ChinaBeijing 100872China Solar Energy Research Institute of Singapore(SERIS) National University of SingaporeSingapore 117574Singapore State Key Laboratory of Materials Processing and Die&Mold Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina Department of Chemistry National University of Singapore3 Science Drive 3Singapore 117574Singapore

The presence of defects and detrimental reactions at NiO_(x)/perovskite interface extremely limit the efficiency performance and long-term stability of the perovskite solar cells(PSCs) based on NiO_(x).Herein,an amphipathic molecule Triton X100(Triton) is modified on the NiO_(x)*** hydrophilic chain of Triton as a Lewis base additive can coordinate with the Ni3+on the NiO_(x)surface which can passivate the interfacial defects and hinder the detrimental reactions at the NiO_(x)/perovskite ***,the hydrophobic chain of Triton protrudes from the NiO_(x)surface to prevent moisture from penetrating into the NiO_(x)/perovskite ***,the NiO_(x)/Triton-based devices(MAPbI3as absorbing layer) show superior moisture and thermal stability,retaining 88.4% and 64.3% of the initial power conversion efficiency after storage in air(40%-50% relative humidity(RH)) at 25 ℃ for 1070 h and in N2at 85℃ for 800 h,***,the efficiency increases from 17.59% to 19.89% because of the passivation defect and enhanced hole-extraction ***,the NiO_(x)/Triton-based PSCs with Cs_(0.05)(MA_(0.15)FA_(0.85))_(0.95)Pb(I_(0.85)Br_(0.15))3perovskite as the light-absorbing layer also exhibits better moisture and thermal stability compared to the control devices,indicating the viability of our *** particular note,a champion PCE of 22.35% and 20.46% was achieved for small-area(0.1 cm^(2)) and large-area(1.2 cm^(2)) NiO_(x)/Triton-based devices,respectively.

关键词： Perovskite solar cells NiO_(x) Defect passivation Long-term stability Amphipathic molecule

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Ti-MOF single-crystals featuring an intracrystal macro-microporous hierarchy for catalytic oxidative desulfurization

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Chemical Communications 2023年第13期59卷 1801-1804页

作者： Yu, Shen Xiao, Yu Liu, Zhan Lyu, Jia-Min Wang, Yi-Long Hu, Zhi-Yi Li, Yu Sun, Ming-Hui Chen, Li-Hua Su, Bao-Lian Laboratory of Living Materials at the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Hubei Wuhan430070 China International School of Materials Science and Engineering Wuhan University of Technology Hubei Wuhan430070 China Nanostructure Research Center Wuhan University of Technology Hubei Wuhan430070 China School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology Hubei Wuhan430070 China Laboratory of Inorganic Materials Chemistry University of Namur 61 rue de Bruxelles NamurB-5000 Belgium

For the first time, we demonstrate a Ti-MOF (Ti-metal organic framework) single-crystal featuring an intracrystal macro-microporous hierarchy (Hier-NTU-9) by a vapor-assisted polymer-templated method. This Hier-NTU-9 possesses macropores (100-1000 nm) derived from polymer templates and enhanced transport ability of bulky molecules, exhibiting almost double the desulfurization activity compared to the conventional NTU-9. © 2023 The Royal Society of Chemistry.

关键词： Microporosity

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Fatigue crack propagation of 7050 aluminum alloy FSW joints after surface peening

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China Welding 2023年第1期32卷 18-26页

作者：金玉花陈永昇马悦铭王希靖郭廷彪 State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals School of Materials Scienceand EngineeringLanzhou University of TechnologyLanzhou 730050China School of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China

The surface composite modification of the 7050 aluminum alloy friction stir-welded joints was performed by shot peening(SP)/multiple rotation rolling(MRR)and MRR/SP,and the fatigue performance of the nugget zone(NZ)was *** results demonstrated that the fatigue life of SP/MRR samples is longer than that of MRR/*** the plane 150μm below the *** grains with high angle grain boundary account for 71.5%and 34.3%for MRR/SP and SP/MRR samples,*** crack propagation path of the MRR/SP is transgranular and intergranular,and it is intergranular for the MRR/*** fatigue striations and some voids appeared at the fracture during the stable crack propagation ***,fatigue striations for SP/MRR are with smaller spacing,fewer holes,and smaller size under SP/MRR compared with fatigue fracture of MRR/*** differences in fatigue properties and fracture characteristics of the NZ are related to the microstructure after the two combined surface modifications.

关键词： 7050 aluminum alloy surface compound modification fatigue crack propagation weld nugget zone

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Carboxymethyl chitosan-alginate enhances bone repair effects of magnesium phosphate bone cement by activating the FAK-Wnt pathway

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Bioactive materials 2023年第2期20卷 598-609页

作者： Ling Yu Tian Gao Wei Li Jian Yang Yinchu Liu Yanan Zhao Ping He Xuefeng Li Weichun Guo Zhengfu Fan Honglian Dai Department of Orthopedic Surgery I(Spine Surgery) Renmin Hospital of Wuhan UniversityWuhan430060China Department of Bone and Soft Tissue Tumor Key Laboratory of Carcinogenesis and Translational ResearchMinistry of EducationPeking University Cancer Hospital&InstituteBeijing100000China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Biomedical Materials and Engineering Research Center of Hubei ProvinceWuhan University of TechnologyWuhan430070China Department of Orthopedic Surgery Renmin Hospital of ShayangJingmen448200China

There is a continuing need for artificial bone substitutes for bone repair and reconstruction,Magnesium phosphate bone cement(MPC)has exceptional degradable properties and exhibits promising ***,its mechanical strength needs improved and its low osteo-inductive potential limits its therapeutic application in bone *** functionally modified MPC by using a polymeric carboxymethyl chitosan-sodium alginate(CMCS/SA)gel *** had the advantages of:improved compressive strength,ease of handling,and an optimized interface for bioactive bone *** new composites with 2%CMCS/SA showed the most favorable physicochemical properties,including mechanical strength,wash-out resistance,setting time,injectable time and heat ***,the composite promoted the attachment and proliferation of osteoblast *** was also found to induce osteogenic differentiation in vitro,as verified by expression of osteogenic *** terms of molecular mechanisms,data showed that new bone cement activated the Wnt pathway through inhibition of the phosphorylation ofβ-catenin,which is dependent on focal adhesion *** micro-computed tomography and histological analysis,we found that the MPC-CMCS/SA scaffolds,compared with MPC alone,showed increased bone regeneration in a rat calvarial defect ***,our study suggested that the novel composite had potential to help repair critical bone defects in clinical practice.

关键词： Critical bone defect Magnesium phosphate cement Carboxymethyl chitosan Sodium alginate Osteogenic differentiation

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Extended Phase Homogeneity and Improved Out-of-Plane Charge Transfer in Sb and Te Co-Alloyed N-Type Bise Layered Compound with Extraordinary Thermoelectric Performance

SSRN

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SSRN 2023年

作者： Yang, Xinru Xie, Chenghao Sun, Jinchang Xu, Weibin Li, Songlin Tang, Xinfeng Tan, Gangjian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

BiSe is a promising n-type layered thermoelectric compound near room temperature. However, its full potential is not realized because of its overall high electron density and inferior interlayer charge transport. In this study, we demonstrate that these drawbacks are well addressed by a feasible Sb and Te co-alloying approach. Sb, preferably substituting Bi atoms in the Bi2Se3 quintuplet layer, effectively neutralizing excess electrons of BiSe by suppressing positively charged Se vacancies. On the other hand, Te exclusively replaces Se, and promotes interlayer charge transfer by increasing chemical bond covalency. In addition, Te alloying significantly impedes phonon propagation of BiSe by introducing considerable size and mass disorders. More importantly, it is found that co-alloying expands the phase homogeneity of BiSe, which further intensifies the respective functions of Sb and Te alloying. As a consequence, a peak ZT value of 0.6 at 425 K is realized in the sample Bi0.6Sb0.4Se0.6Te0.4, which is 2.5 times that of pristine BiSe. Our work suggests that Sb and Te co-alloyed BiSe is a robust candidate for thermoelectric application near room temperature. © 2023, The Authors. All rights reserved.

关键词： Charge transfer

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A thermo-responsive rewritable plasmonic bio-memory by regulating single core-satellite gold nanocluster dissociation

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Nano Research 2024年第8期17卷 7275-7282页

作者： Wen Zhang Yi Wang Yamin Wang Xiaomei Lu Weibing Wu Quli Fan Lei Zhang State Key Laboratory of Organic Electronics and Information Displays&Institute of Advanced Materials(IAM) Nanjing University of Posts&TelecommunicationsNanjing 210023China Jiangsu Co-Innovation Center for Efficient Processing and Utilization of Forest Resources College of Light Industry and Food EngineeringNanjing Forestry UniversityNanjing 210037China Zhengzhou Institute of Biomedical Engineering and Technology Zhengzhou 450001China Key Laboratory of Flexible Electronics(KLOFE) Institute of Advanced Materials(IAM)&School of Flexible Electronics(Future Technologies)Nanjing Tech University(Nanjing Tech)Nanjing 211816China

A thermo-responsive rewritable plasmonic bio-memory chip has been successfully fabricated on an indium tin oxide(ITO)glass slide by assembling core-satellite gold nanoclusters with different size of gold nanoparticles(AuNPs)using double-strand DNA(dsDNA)*** the prepared 70@DNA20@13 gold nanoclusters(AuNCs)exhibited more stable and greater photothermal conversion *** short time irradiation by 633 nm microbeam laser,every individual AuNCs could be excited and remove the satellite AuNPs on its ***,in the dissociation process of AuNCs with 3−5 satellite,its color would change from yellow to green,which showed more significant reduction in the red channel of the dark-field microscopy(DFM)images and could be defined to state“0”and“1”***,this plasmonic nano bio-memory could transform cyclically its state between 0 and 1 which exhibited excellent rewritable ability.

关键词： plasmonic assembly thermal-responsive single nanoparticle rewritable bio-memory

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Composition, Structure and Electrochemical Performance of Lisipscl Electrolyte with Li/Li-In Anodes in All-Solid-state Batteries

SSRN

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SSRN 2023年

作者： Zhang, Ji-Wei Wang, Wen-Hao Xie, Meng-Xiang Wu, Hou-Ran Wang, Yan-Pei Bao, Hao-Tian Cao, Bo-Qun Shao, Gang-Qin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei430070 China

The lithium silicon phosphor sulfo-chloride (LiSiPSCl) with a Li10GeP2S12-type structure is one of the most promising solid electrolytes (SEs) for all-solid-state lithium-ion batteries (ASSLIBs) due to its currently highest ionic conductivity at RT. In this work, three kinds of LiSiPSCl electrolytes, i.e. Li7.59(10)Si1.95(9)P1.65(7)S11.64(1)Cl0.36(1) (SE-450), Li7.67(12)Si1.90(1)P1.67(1)S11.61(2)Cl0.39(2) (SE-475) and Li7.58(5)Si1.75(4)P1.79(2)S11.54(4)Cl0.46(4) (SE-500), were prepared at 450 / 475 / 500 oC for 8 h through a solid-state method. The assembling of blocking / symmetrical / semi-blocking cells and ASSLIBs, and electrochemical measurements were carried out by coupling the three SEs with two kinds of anodes (Li metal and Li-In alloy) and one cathode of LiNbO3-coated LiNi0.8Co0.1Mn0.1O2 (NCM@LNO). Studies were focused on chemical compositions, phase compositions, structure refinements, electrolyte/anode and electrolyte/cathode interfacial stability. Results show that LiSiPSCl electrolytes had favorable interfacial stability with Li-In anode and exhibited low polarization voltage ( © 2023, The Authors. All rights reserved.

关键词： Sulfur compounds

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引入共价型氮化钒来提高氮掺杂碳的亲电性以促进氧还原反应

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Science China materials 2023年第1期66卷 160-168页

作者：李士栋庄泽超夏力学朱杰鑫刘子昂贺汝涵罗雯黄文忠石长玮赵焱周亮 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Department of Chemistry Tsinghua UniversityBeijing 100084China State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

氮掺杂碳(NC)是一种有潜力的氧还原反应(ORR)电催化剂.氮掺杂碳可直接作为ORR活性位点中心,优化氮原子的电子结构对催化活性具有很大影响.本文通过简单的物理混合和煅烧处理,构建了一种由氮化钒(VN)纳米颗粒为核、“铠甲状”NC作为壳的... 详细信息

氮掺杂碳(NC)是一种有潜力的氧还原反应(ORR)电催化剂.氮掺杂碳可直接作为ORR活性位点中心,优化氮原子的电子结构对催化活性具有很大影响.本文通过简单的物理混合和煅烧处理,构建了一种由氮化钒(VN)纳米颗粒为核、“铠甲状”NC作为壳的新型VN@NC纳米复合材料.得益于纳米线独特的核@壳结构和优化的电子结构,与纯NC和体相VN相比,所制备的VN@NC展现出更优异的ORR活性(起始电位:0.93 V).VN的引入诱导了电荷从NC上的氮原子转移到VN上的钒原子,增加了NC上氮原子的亲电性,从而优化了对含氧中间体的吸附过程.VN@NC也展现出了良好的循环稳定性(四万秒测试后,电流密度保持率为89%).本研究揭示了调节NC中氮原子电子结构的重要性,并为构建NC基复合型电催化剂提供了有效方法.

关键词：亲电性氧还原反应电催化剂氮化钒物理混合氮掺杂碳壳结构循环稳定性

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A Luminescent Metal-Organic Framework with LON Topology for Highly Effective Fluorescence Sensing of Fe^(3+) and TNP

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Chemical Research in Chinese Universities 2023年第2期39卷 305-309页

作者： GU Yu LIN Rui LUO Xiaolong LIU Yunling Advanced Institute of Materials Science School of Chemistry and Life ScienceChangchun University of TechnologyChangchun130012P.R.China State Key Laboratory of Inorganic Synthesis&Preparative Chemistry Jilin UniversityChangchun130012P.R.China

A luminescent Ag-based metal-organic framework(compound 1)has been synthesized and its structure has been *** 1 was fabricated using the Ag+and bbimb2−ligands and manifestes a rare LON *** 1 is selective not only in detecting traces of Fe^(3+)and 2,4,6-trinitrophenol(TNP)via luminescence quenching,but also demonstrates high selectivity in the presence of other *** 1’s K sv values towards Fe^(3+)can reach as high as 9.3×l0^(3) L/mol,which is higher than those of several other MOF *** is also a recyclable luminous sensor with the potential to be utilized for detecting ***,based on its characteristics,compound 1 can be regarded as a prospective luminescence sensor for detecting Fe^(3+)and TNP.

关键词： Metal-organic framework Fluorescence quenching Fe^(3+) 2,4,6-Trinitrophenol(TNP)

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