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The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO3

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Acta Materialia 2025年 296卷

作者： Zhou, Meng-Jun Zhang, Peng Wang, Bo Yi, Di Nan, Ce-Wen State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices School of Materials Science and Engineering Wuhan University of Technology Wuhan 430070 China Materials Science Division Lawrence Livermore National Laboratory Livermore 94550 CA United States School of Materials Science and Engineering State Key Lab of New Ceramics and Fine Processing Tsinghua University Beijing 100084 China

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. This work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

关键词： Domain structures Ferroelectric thin films Phase diagrams Phase-field simulation Thermal conductivity

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Graded density impactor design via machine learning and numerical simulation: Achieve controllable stress and strain rate

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Defence technology 2025年

作者： Huang, Yahui Zhang, Ruizhi Liu, Shuaixiong Peng, Jian Liu, Yong Chen, Han Zhang, Jian Luo, Guoqiang Shen, Qiang Chaozhou Branch of Chemistry and Chemical Engineering Guangdong Laboratory Chaozhou521000 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China Nanostructure Research Centre State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China National Key Laboratory of Shock Wave and Detonation Physics Institute of Fluid Physics China Academy of Engineering Physics Mianyang621900 China

The graded density impactor (GDI) dynamic loading technique is crucial for acquiring the dynamic physical property parameters of materials used in weapons. The accuracy and timeliness of GDI structural design are key to achieving controllable stress-strain rate loading. In this study, we have, for the first time, combined one-dimensional fluid computational software with machine learning methods. We first elucidated the mechanisms by which GDI structures control stress and strain rates. Subsequently, we constructed a machine learning model to create a structure-property response surface. The results show that altering the loading velocity and interlayer thickness has a pronounced regulatory effect on stress and strain rates. In contrast, the impedance distribution index and target thickness have less significant effects on stress regulation, although there is a matching relationship between target thickness and interlayer thickness. Compared with traditional design methods, the machine learning approach offers a 104–105 times increase in efficiency and the potential to achieve a global optimum, holding promise for guiding the design of GDI. © 2025 China Ordnance Society

关键词： Stress-strain curves

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Bifunctional Dimethyldichlorosilane Assisted Air-Processed Perovskite Solar Cell with Enhanced Stability and Low Voltage Loss

SSRN

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SSRN 2022年

作者： Zhou, Peng Lu, Shaojuan Mo, Yanping Cheng, Jiahao Jiao, Chuanjia Zhang, Xiao-Li Li, Wangnan Liang, Guijie Wang, Jingyang Huang, Fuzhi Cheng, Yi-Bing State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Hubei Institute of Aerospace Chemotechnology Xiangyang441003 China Hubei key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and Science Xiangyang441053 China School of Materials Science and Engineering Zhengzhou University Henan Province 450001 China Hubei Longzhong Laboratory Xiangyang441000 China Solar Hydrogen Production Lab Foshan Xianhu Laboratory of the Advanced Energy Science Technology Guangdong Laboratory Foshan China

Perovskite solar cells (PSCs) attract great interest due to high-efficiency and low-cost. However, perovskite materials are sensitive to moisture, causing it cannot be prepared in air, which increase the manufactory cost. To address it, we employ dimethyldichlorosilane (DMDCS) to passivate the grain boundaries and surfaces of MAPbI3 perovskite films, thus inhibiting the erosion of water. Then the preparation of highly efficient PSCs in air atmosphere is realized. The passivation mechanism of DMDCS on the perovskite film and interface is analyzed via investigating photo-excited carrier mobility and ultrafast transient adsorption spectroscopy (TAS). The results of TAS exhibit an improvement of charge carrier diffusion with an enhanced lifetime from 7.62 ps to 11.22 ps by the precursor doping. The charge carrier extraction at the interface is also greatly promoted with the decreased decay time from 0.29 ns to 0.16 ns by surface passivation, consistent well with the carrier mobility via space charge limited current (SCLC). The modified devices demonstrate an excellent efficiency of 20.69%, with a fill factor exceeding 80%. The optimized devices exhibit an excellent long-term environmental stability, retaining more than 80% of the initial efficiency after 1000 h in ambient with a relative humidity of 40 RH % without encapsulation. © 2022, The Authors. All rights reserved.

关键词： Perovskite solar cells

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Bilayer metal halide perovskite for efficient and stable solar cells and modules

材料展望（英文）

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材料展望（英文） 2022年第4期 49-68页

作者： Yanqing Zhu Min Hu Mi Xu Bo Zhang Fuzhi Huang Yi-Bing Cheng Jianfeng Lu State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070People's Republic of China School of Electronic and Electrical Engineering Hubei Province Engineering Research Centre for Intelligent Micro-Nano Medical Equipment and Key TechnologiesWuhan Textile UniversityWuhan 430200People's Republic of China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Foshan 528216People's Republic of China Shanxi Lu'An Photovoltaics Technology Co. LtdChangzhi 046011People's Republic of China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Foshan 528216People's Republic of China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070People's Republic of China State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070People's Republic of China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Foshan 528216People's Republic of China

To reach the target of carbon neutral,a transition from fossil energy to renewable energy is *** technology is considered one of the most prominent sources of renewable ***,metal halide perovskite materials have attracted tremendous interest in the areas of optoelectronic devices due to their ease of processing and outstanding *** date,perovskite solar cells(PSCs)have shown high power conversion efficiency up to 25.7％and 31.3％for the perovskite-silicon tandem solar cells,which promises to revolutionize the PV ***,the stability of PSCs under operating conditions has yet to match state-of-the-art silicon-based solar cell technology,in which the stability of the absorbing layer and relevant interfaces is the primary *** issues become more serious in the larger area solar modules due to the additional interfaces and more defects within the *** perovskite film composed of a thin low dimensional perovskite layer and a three-dimensional perovskite layer shows great potential in fabricating solar cells with high efficiency and stability *** this review,recent advancements,including composition design and processing methods for constructing bilayer perovskite films are *** then analyze the challenges and resolutions in deposition bilayer perovskite films with scalable *** summarizing the beneficial effect of the bilayer structure,we propose our thinking of feasible strategies to fabricate high efficiency perovskite solar modules with a long ***,we outline the directions for future work that will push the perovskite PV technology toward commercialization.

关键词： perovskite solar cell perovskite solar module bilayer stability scalable technique

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Yolk–shell vanadium pentoxide integrated electrode for high-performance stretchable lithium metal battery

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Journal of Energy Storage 2024年 98卷

作者： Nathan, Muthu Gnana Theresa Yeon, Seon-Young Lee, Jae Seob Jo, Min Su Hwang, Gil Chan Kim, Hong-Il Wu, Fanglin Kim, Guk-Tae Liu, Ying Kim, Jin-Hee Cho, Jung Sang Kim, Jae-Kwang Department of Energy Convergence Engineering Cheongju University 258 Daeseong-ro Chungbuk Cheongju28503 Korea Republic of Department of Engineering Chemistry Chungbuk National University Chungbuk 28644 Korea Republic of Department of Earth System Sciences Yonsei University Seoul03722 Korea Republic of State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Department of Biomedical Laboratory Science College of Health Science Cheongju University Chungbuk Cheongju28503 Korea Republic of Biomedical Research Institute Chungbuk National University Hospital Chungbuk 361-763 28644 Korea Republic of

Vanadium pentoxide (V2O5) stands out as a preferred cathode material for stretchable lithium-ion batteries due to its high specific capacity, robust structural stability, cost-effectiveness, and ease of synthesis. However, its practical application is limited by a low Li+ diffusion coefficient (10−12–10−13 cm2 s−1) and poor electrical conductivity. To address these challenges, we have developed an innovative yolk-shell V2O5 architecture using a facile synthesis method involving spray pyrolysis followed by thermal treatment. This yolk-shell V2O5 is coated with a poly(ethylene oxide) (PEO) electrolyte to enhance ion transport contact areas and flexibility. The yolk-shell V2O5@PEO is then integrated with a PEO-based polymer electrolyte in a thin film configuration, paired with zig-zag truncated lithium metal anodes for stretchable lithium metal batteries. The integrated film demonstrates superior electrochemical performance due to highly reversible Li+ insertion/extraction and enhanced Li ion diffusion. The unique design of the stretchable Li-yolk-shell V2O5@PEO battery achieves an excellent specific discharge capacity of 261 mAh g−1, compared to 158 mAh g−1 for pure V2O5 at 0.1C. Additionally, the stretchable Li-yolk-shell V2O5@PEO cell exhibits a discharge capacity of 250 mAh g−1 under zero-strain conditions and 233.7 mAh g−1 under 40 % strain at 0.1C and 40 °C. Characterization through X-ray diffraction (XRD) and scanning electron microscopy (SEM) confirms the nano-sized morphology and high crystallinity of the yolk-shell V2O5. X-ray photoelectron spectroscopy (XPS) analysis reveals the transformation of yolk-shell V2O5@PEO into α-V2O5, Ε-Li0.5V2O5, δ-LiV2O5, and γ-Li2V2O5 phases during lithium-ion (de)intercalation. This cutting-edge battery design paves the way for the development of high-performance, stretchable, and flexible batteries, ideal for next-generation portable electronic devices. © 2024 Elsevier Ltd

关键词： Scanning electron microscopy

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Hierarchically Ultrasmall Hf-Based Mof: Mesopore Adjustment and Reconstruction by Recycle Using Acid Etching Strategy

SSRN

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SSRN 2022年

作者： Xu, Guihua He, Qiaoning Huang, Kexin Wang, Ying Pu, Chun Chang, Ganggang Yang, Xiao-Yu School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States School of Chemistry Chemical Engineering and Life Science State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Hubei Wuhan430070 China State Key Laboratory of Biocatalysis and Enzyme Engineering Environmental Microbial Technology Center of Hubei Province School of Life Sciences Hubei University Hubei Wuhan430062 China

Benefiting from unique properties including faster mass transfer, more exposed active sites and large molecule recognition, hierarchically porous metal-organic frameworks (HP-MOFs), in the form of ultrasmall nanoparticles (NPs) and having self-assembled interparticle mesopores, have garnered greater attention in recent years that given to typical MOFs. However, the controllable synthesis of HP-MOFs on the nanoscale remains a significant challenge. Herein, we describe the results of a study that led to the development of the first, facile top-down acid etching method for preparing the nanosized (~15 nm) mesoporous MOF, HP-UiO-66-NH2(Hf). The sizes of mesopores in this material can be effectively tuned by simply controlling the concentration of propionic acid (PA) utilized in the preparation solution. Remarkably, the mesoporous structure of HP-UiO-66-NH2(Hf) exhibits excellent chemical stability under acid/base conditions and it can be readily constructed by using at least 4 times recycled PA etching solution. In addition, HP-UiO-66-NH2(Hf) displays high size-selectivity for adsorption of enzymes. Moreover, the nanocomposite generated by complexation with glucose oxidase (GOD), GOD@HP-UiO-66-NH2(Hf) has a higher catalytic activity and a significantly enhanced stability (recycled for at least 7 times) in promoting oxidation of glucose compared to its MOF counterpart, GOD@UiO-66-NH2(Hf) and native GOD. This study provides a potentially general strategy to design and construct stable nanosized HP-MOFs which have applications to large molecule encapsulation and catalysis. © 2022, The Authors. All rights reserved.

关键词： Glucose oxidase

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Density Functional Theory for Battery materials

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Energy & Environmental materials 2019年第4期2卷 264-279页

作者： Qiu He Bin Yu Zhaohuai Li Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyHubei 430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyHubei 430070China The Institute of Technological Sciences Wuhan UniversityHubei 430072China

Batteries are the most widely used energy storage devices, and the lithiumion battery is the most heavily commercialized and most widely used battery type in the industry. However, the current rapid development of society requires a major advancement in battery materials to achieve high capacity,long life cycle, low cost, and reliable safety. Therefore, many new efficient energy storage materials and battery systems are being developed and explored, and their working mechanisms must be clearly understood before industrial application. In recent years, density functional theory (DFT) has been employed in the energy storage field and has made significant contributions to the understanding of electrochemical reaction mechanisms and to virtual screening of promising energy storage materials. In this review,the applications of DFT to battery materials are summarized and exemplified by some representative and up-to-date studies in the literature. The main focuses in this review include the following:1) structural stability estimation by cohesive energy, formation energy, Gibbs free energy, and phonon dispersion spectra calculations;2) the Gibbs free energy calculations for electrochemical reactions, corresponding open-circuit voltage, and theoretical capacity predictions of batteries;3) the analyses of molecule orbitals, band structures, density of states (DOS), and charge distribution of battery materials;4) ion transport kinetics in battery materials;5) simulations of adsorption processes. We conclude the review with the discussion of the assessments and validation of the popular functionals against several benchmarks, and a few suggestions have been given for the selection of density functionals for battery material systems.

关键词： battery density functional theory first principle theory theoretical calculation

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Recent advances in Ru-based electrocatalysts for oxygen evolution reaction

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Journal of materials Chemistry A 2022年第4期11卷 1634-1650页

作者： Jie Ying Jiang-Bo Chen Yu-Xuan Xiao Susana I. Cordoba de Torresi Kenneth I. Ozoemena Xiao-Yu Yang School of Chemical Engineering and Technology Sun Yat-sen University Zhuhai 519082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Shenzhen Research Institute Joint Laboratory for Marine Advanced Materials in Pilot National Laboratory for Marine Science and Technology (Qingdao) Wuhan University of Technology Wuhan China Instituto de Química Universidade de São Paulo Av. Prof. Lineu Prestes 748 05508-000 São Paulo Brazil Molecular Sciences Institute School of Chemistry University of the Witwatersrand Private Bag 3 Johannesburg 2050 South Africa

The oxygen evolution reaction (OER), as a four-electron transfer process with large overpotential loss that is also kinetically sluggish, is one of the most crucial electrochemical processes to convert renewable energy into chemical fuels. Ruthenium (Ru)-based electrocatalysts for the OER have several advantageous features including high activity, pH-universality and the lowest price in the noble metal family. However, the instability of Ru-based catalysts in the OER is a central hurdle limiting their widespread application. This review focuses on recent developments made in the field of Ru-based OER catalysts. In the coverage, first the characteristics of Ru-based OER catalysts such as the OER mechanism, intrinsic activity and stability issue are discussed. Then, recently reported Ru-related catalysts falling in the Ru metal and Ru compound subclasses are described with special emphasis being given to a discussion of activity/stability-enhancing strategies. Finally, several challenges and future perspectives in this field are summarized. It is anticipated that this review will promote a better understanding of Ru-based OER catalysts and lead to new strategies to design active and stable Ru-materials.

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Nanoscale All-Oxide-Heterostructured Bio-inspired Optoresponsive Nociceptor

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Nano-Micro Letters 2020年第7期12卷 13-28页

作者： Mohammad Karbalaei Akbari Jie Hu Francis Verpoort Hongliang Lu Serge Zhuiykov Centre for Environmental and Energy Research Ghent University Global CampusIncheonSouth Korea Department of Green Chemistry and Technology Faculty of Bioscience EngineeringGhent University9000 GhentBelgium College of Information Engineering Taiyuan University of TechnologyTaiyuan 030024ShanxiPeople’s Republic of China Laboratory of Organometallics Catalysis and Ordered MaterialsState Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of TechnologyWuhan 430070People’s Republic of China School of Microelectronic Fudan UniversityShanghai 200433People’s Republic of China

Retina nociceptor,as a key sensory receptor,not only enables the transport of warning signals to the human central nervous system upon its exposure to noxious stimuli,but also triggers the motor response that minimizes potential *** this study,the capability of two-dimensional all-oxide-heterostructured artificial nociceptor as a single device with tunable properties was *** designed nociceptors utilize ultra-thin sub-stoichiometric TiO2–Ga2O3 heterostructures,where the thermally annealed Ga2O3 films play the role of charge transfer controlling *** is discovered that the phase transformation in Ga2O3 is accompanied by substantial jump in conductivity,induced by thermally assisted internal redox reaction of Ga2O3 nanostructure during *** is also experimentally confirmed that the charge transfer in alloxide heterostructures can be tuned and controlled by the heterointerfaces *** demonstrate that the engineering of heterointerfaces of two-dimensional(2D)films enables the fabrication of either high-sensitive TiO2–Ga2O3(Ar)or high-threshold TiO2–Ga2O3(N2)*** hypersensitive nociceptor mimics the functionalities of corneal nociceptors of human eye,whereas the delayed reaction of nociceptor is similar to high-threshold nociceptive characteristics of human sensory *** long-term stability of 2D nociceptors demonstrates the capability of heterointerfaces engineering for e ective control of charge transfer at 2D heterostructured devices.

关键词： 2D heterostructures Artificial nociceptors Bio-inspired device Heterointerfaces engineering

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High conductive graphene assembled films with porous micro-structure for freestanding and ultra-low power strain sensors

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Science Bulletin 2020年第16期65卷 1363-1370,M0004页

作者： Zhe Wang Peng Li Rongguo Song Wei Qian Huang Zhou Qianlong Wang Yong Wang Xianci Zeng Lin Ren Shilin Yan Shichun Mu Daping He Hubei Engineering Research Center of RF-Microwave Technology and Application.School of Science Wuhan University of TechnologyWuhan 430070China Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics School of ScienceWuhan University of TechnologyWuhan 430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China

Graphene emerges as an ideal material for constructing high-performance strain sensors,due to its superior mechanical property and high ***,in the process of assembling graphene into macroscopic materials,its conductivity decreases ***,tedious fabrication process hinders the application of graphene-based strain *** this work,we report a freestanding graphene assembled film(GAF)with high conductivity((2.32±0.08)×105 S m-1).For the sensitive materials of strain sensors,it is higher than most of reported carbon nanotube and graphene *** advantages enable the GAF to be an ultra-low power consumption strain sensor for detecting airflow and vocal *** resistance of the GAF remains unchanged with increasing temperature(20-100℃),exhibiting a good thermal ***,the GAF can be used as a strain sensor directly without any flexible substrates,which greatly simplifies the fabrication process in comparison with most reported strain ***,the GAF used as a pressure sensor with only^4.7μW power is *** work provides a new direction for the preparation of advanced sensors with ultra-low power consumption,and the development of flexible and energy-saving electronic devices.

关键词： Strain sensor High conductivity Graphene assembled film Freestanding Ultra-low power consumption

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