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The role of γ/γ interfacial spacing on the tensile behavior in lamellar TiAl alloy via molecular dynamics simulations

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Acta Mechanica Sinica 2025年第2期41卷 1-6页

作者： Xiong Zhou Shiping Wang Zhongtao Lu Xiege Huang Xiaobin Feng Jiayi Fu Wenjuan Li Pengcheng Zhai Guodong Li 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

The lamellar microstructure is one of the most typical microstructures of TiAl *** are threeγ/γinterfaces with different microstructures in lamellarγ-TiAl *** this work,we investigated the deformation processes of lamellarγ-TiAl alloys with different interfacial spacing(λ)via uniaxial tensile loading using molecular dynamics simulations,including true twin(TT),pseudo-twin(PT),rotational boundary(RB),and the mixed structure(TT∥PT∥RB).The results show that in all lamellarγ-TiAl samples,the Shockley partial dislocation prefers to nucleate in the region between two neighboring ***,dislocations move towards,crossing theγ/γ***,the dislocation slippage leads to the destruction of the interface,resulting in cracks and structural *** the decrease ofλ,the ultimate strength slightly increases in the TT or PT structure ofγ-TiAl,which follows the Hall-Petch *** in general,the interfacial spacing has a slight effect on the ultimate strengths of these four structures ofγ-TiAl.

关键词： Lamellarγ-TiAl alloys γ/γinterface Ultimate strength Interfacial spacing

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Improvement of Mechanical Properties and Wall Thickness Uniformity of Hollow Ceramic Spheres by Biaxial Rotation Slurry Injection technology

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Journal of Wuhan University of technology(materials Science) 2025年第3期40卷 619-626页

作者： WANG Qiuyang ZHOU Jian LIU Guizhen WANG Lin DING Zhongjun State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China National Deep Sea Center Qingdao 266237China

Ceramic hollow spheres have great potential for deep-sea ***,the irregularity of the conventional molding process,among other reasons,results in low wall thickness uniformity of hollow *** solve this problem,in this work,we developed a biaxial rotation grouting process for deep-sea ceramic hollow buoyancy spheres,which improves the drawbacks of the traditional rotary grouting method that results in poor wall thickness uniformity of the hollow spheres due to its irregular rotational *** this paper,an experimental study was carried out to investigate the effects of different rotational methods,rotational speeds,rotational time,solid phase content,*** the wall thickness uniformity of ceramic hollow *** results show that the hollow floating balls prepared by the biaxial rotation method have the lowest wall thickness standard deviation(0.04)when the rotation speed is 60 rpm,the molding time is 8 min,and the solid phase content is 70 wt%.After the hydrostatic pressure test of 120 MPa,the hydrostatic compressive strength of hollow spheres prepared by the biaxial rotation method was increased by 31.67%compared with that of the traditional process.

关键词： ceramic hollow sphere biaxial rotation monolithic molding wall thickness uniformity

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In situ construction of Cu(Ⅰ)-Cu(Ⅱ) pairs for efficient electrocatalytic nitrate reduction reaction to ammonia

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Journal of Energy Chemistry 2025年第1期100卷 106-113页

作者： Muyun Zheng Yuchi Wan Leping Yang Shen Ao Wangyang Fu Zhengjun Zhang Zheng-Hong Huang Tao Ling Feiyu Kang Ruitao Lv State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Institute of New Energy Materials and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108FujianChina Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Key Laboratory for Advanced Ceramics and Machining Technology of Ministry of Education Tianjin Key Laboratory of Composite and Functional MaterialsSchool of Materials Science and EngineeringTianjin UniversityTianjin 300072China

Electrocatalytic nitrate reduction reaction (NO_(3)-RR) to ammonia under ambient conditions is expected to be a green process for ammonia synthesis and alleviate water pollution *** report a CuO nanoparticles incorporated on nitrogen-doped porous carbon (CuO@NC) catalyst for NO_(3)-*** of Cu(Ⅱ) is reduced to Cu(Ⅰ) during the NO_(3)-RR process to construct Cu(Ⅰ)-Cu(Ⅱ) pairs,confirmed by in situ X-ray photoelectron spectroscopy (XPS) and Raman *** functional theory (DFT) calculations indicated that the formation of Cu(Ⅰ) could provide a reaction path with smaller energy barrier for NO_(3)-RR,while Cu(Ⅱ) effectively suppressed the competition of hydrogen evolution reaction (HER).As a result,CuO@NC catalyst achieved a Faradaic efficiency of 84.2% at -0.49 V versus reversible hydrogen electrode (RHE),and a NH_(3)yield rate of 17.2 mg h^(-1)mg^(-1)*** -0.79 V ***,higher than the HaberBosch process (<3.4 g h^(-1)g^(-1)cat.).This work may open a new avenue for effective NO_(3)-RR by modulating oxidation states.

关键词： Ammonia synthesis Cu oxidation state Electrochemistry Nitrate reduction In situ XPS

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Directly Unveiling the Photothermal Corrosion of BiVO4 via In-situ Transmission Electron Microscopy

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Chemical Research in Chinese Universities 2025年第2期41卷 351-357页

作者： WANG Lindong SUN Jingyi WANG Lang LI Yu HU Zhiyi SU Baolian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing International School of Materials Science and Engineering(ISME)Wuhan University of TechnologyWuhan 430070P.R.China Nanostructure Research Centre(NRC) Wuhan University of TechnologyWuhan 430070P.R.China CMI(Laboratory of Inorganic Materials Chemistry) University of Namurrue deBruxelles 61B-5000NamurBelgium

BiVO4(BVO)is widely utilized in photothermal catalysis because of its favorable bandgap structure(2.4 eV),excellent photo response capabilities and high thermal ***,the mechanism of BVO photothermal corrosion still remains unclear due to the lack of visualized characterization on the degradation process in real ***,we directly unveil the photothermal-induced microstructural evolution of BVO through in-situ heating(scanning)transmission electron microscopy[(S)TEM].The results indicate that the electrons are the initiating condition(“switch”)for the photothermal corrosion of BVO,resulting in the precipitation of Bi and reduction of V5+to V3+in the substrate,while the thermal field facilitates the evaporation of Bi and the recrystallization of *** work sheds light on the mechanism of BVO photothermal corrosion in dynamics and provides significant insights into the photothermal synergistic effects.

关键词： BiVO4 Photothermal corrosion In-situ transmission electron microscopy(TEM) Photothermal catalysis Structural evolution

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Nonflammable electrolyte with weak-solvation structure for stable NCM811 cathode under high temperature

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Journal of Energy Chemistry 2025年第5期104卷 111-117页

作者： Dawei Xu Chao Yang Ailing Yang Xiaowei Liu Meilong Wang Jin Han Tiefeng Liu Ya You State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina International School of Materials Science and Engineering School of Materials Science and MicroelectronicsWuhan University of TechnologyWuhan 430070HubeiChina College of Chemical and Biological Engineering Zhejiang UniversityHangzhou 310058ZhejiangChina Quzhou Institute of Power Battery and Grid Energy Storage Quzhou 324000ZhejiangChina

High-nickel cathode LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)could enable lithium-ion batteries(LIBs)with high energy ***,excessive decomposition of the electrolyte would happen in the high operating voltage *** addition,the utilization of flammable organic solvents would increase safety risks in the high temperature ***,an electrolyte consisting of flame-retardant solvents with lower highest occupied molecular orbital(HOMO)level and LiDFOB salt is proposed to address above two *** a result,a thin and robust cathode-electrolyte interface containing rich LiF and Li-B-O compounds is formed on the cathode to effectively suppress electrolyte decomposition in the high operating *** NCM811||Li cell paired with this designed electrolyte possesses a capacity retention of 72%after 300 cycles at 55℃.This work provides insights into developing electrolyte for stable high-nickel cathode operated in the high temperature.

关键词： Electrolyte engineering Weak solvation High temperature Safety High-nickel cathode

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Weakly solvating electrolyte enabling solvent-free co-intercalation for stable potassium-ion storage in graphite

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Nano Research 2025年第3期18卷 234-242页

作者： Chaojie Cheng Wencong Feng Feiyue Wang Jingke Ren Deyang Guan Wei Chen Jean-Jacques Gaumet Kai Fu Xiaobin Liao Wen Luo State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China School of Materials Science and Engineering Xinjiang UniversityUrumqi 830017China Laboratoire de Chimie et Physique:Approche Multi-échelles des Milieux Complexes(LCP-A2MC)Institut Jean BarriolUniversitéde LorraineMetz 57070France

Ether electrolytes for potassium-ion batteries exhibit a broader electrochemical window and greater applicability,yet most of them are high-concentration electrolytes with elevated *** this study,we propose the use of a weakly solvating cyclic ether electrolyte with tetrahydropyran(THP)as the *** approach induces the formation of a thin and dense inorganic-rich solid electrolyte interphase(SEI)film,which is accompanied by a decrease in the activation energy of electrode interfacial reactions due to the weak ligand binding of THP with K^(+).Density functional theory(DFT)simulations also corroborate the hypothesis that K^(+)has a lower binding energy with *** potassium storage process,the phenomenon of solvent co-intercalation of graphite does not occur,which greatly reduces the destruction of the graphite structure and enables a superior electrochemical performance and enhanced cycling stability at a lower concentration(2 M).At a current density of 0.2 C(55.8 mA·g^(-1)),the battery can be stably cycled for 800 cycles(approximately 8 months)with a specific capacity of 171.8 mAh·g^(-1).This study provides a new ether-based electrolyte for potassium ion batteries and effectively reduces the electrolyte cost,which is expected to inspire further development of energy storage batteries.

关键词： weakly solvating electrolyte co-intercalation graphite potassium ion batteries

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Microstructure and mechanical properties of nickel-based wrought superalloys under thermal-mechanical coupling: A review with Inconel 718,625 as main cases

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Progress in Natural Science:materials International 2025年第1期35卷 65-82页

作者： Kai Cao Jiangkun Fan Xudong Liu Jianing Zhang Dian Jiao Yuelin Song Fulong Chen Jun Wang Bin Tang Hongchao Kou Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical University National & Local Joint Engineering Research Center for Precision Thermoforming Technology of Advanced Metal Materials Chongqing Innovation Center Northwestern Polytechnical University AVIC Manufacturing Technology Institute

The typical processing and in-service behaviors of nickel-based wrought superalloys involve complex thermal-mechanical coupling effects, including elastic and plastic deformations, phase transformations, and other microstructural evolutions, directly impacting the mechanical properties. This review article provides an in-depth discussion on the microstructural evolution of these superalloys under thermal-mechanical coupling, focusing on two key aspects: the thermoplastic deformation behavior, and the phase transformation behavior in temperature/stress coupled field. The dynamic recrystallization(DRX) behavior during hot deformation and its improvement strategies are discussed in detail. The differences in phase precipitation behavior under conventional heat treatment and thermal-mechanical coupling conditions are compared. The mechanisms driving changes in precipitate characteristics are explored, enabling precise control of precipitates. This article further investigates the intricate relationship between the mechanical properties of nickel-based wrought superalloys and the characteristics of their precipitates, offering guidance for current and future optimizations. It also delves into the latest research advancements in precisely tailoring the precipitates through thermal-mechanical coupling methods to optimize these mechanical properties. Finally, it outlines several promising future research directions in this field.

关键词： Dynamic recrystallization

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Efficient and Stable Photoassisted Lithium‑Ion Battery Enabled by Photocathode with Synergistically Boosted Carriers Dynamics

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Nano-Micro Letters 2025年第3期17卷 440-454页

作者： Zelin Ma Shiyao Wang Zhuangzhuang Ma Juan Li Luomeng Zhao Zhihuan Li Shiyuan Wang Yazhou Shuang Jiulong Wang Fang Wang Weiwei Xia Jie Jian Yibo He Junjie Wang Pengfei Guo Hongqiang Wang State Key Laboratory of Solidification Processing Center for Nano Energy MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical University and Shaanxi Joint Laboratory of Graphene(NPU)Xi’an 710072People’s Republic of China State Key Laboratory of Solidification Processing School of Materials Science and Engineering DepartmentNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China Research and Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518063People’s Republic of China Key Laboratory of Applied Surface and Colloid Chemistry Shaanxi Key Laboratory for Advanced Energy DevicesShaanxi Engineering Lab for Advanced Energy TechnologySchool of Materials Science and EngineeringNational Ministry of EducationShaanxi Normal UniversityXi’an 710119People’s Republic of China

Efficient and stable photocathodes with versatility are of significance in photoassisted lithium-ion batteries(PLIBs),while there is always a request on fast carrier transport in electrochemical active *** work proposes a general approach of creating bulk heterojunction to boost the carrier mobility of photocathodes by simply laser assisted embedding of plasmonic *** employed in PLIBs,it was found effective for synchronously enhanced photocharge separation and transport in light charging ***,experimental photon spectroscopy,finite difference time domain method simulation and theoretical analyses demonstrate that the improved carrier dynamics are driven by the plasmonic-induced hot electron injection from metal to TiO_(2),as well as the enhanced conductivity in TiO2 matrix due to the formation of oxygen vacancies after Schottky *** from these merits,several benchmark values in performance of TiO2-based photocathode applied in PLIBs are set,including the capacity of 276 mAh g^(−1) at 0.2 A g^(−1) under illumination,photoconversion efficiency of 1.276%at 3 A g^(−1),less capacity and Columbic efficiency loss even through 200 *** results exemplify the potential of the bulk heterojunction strategy in developing highly efficient and stable photoassisted energy storage systems.

关键词： Photoassisted lithium-ion batteries Bulk heterojunction Carrier dynamics TiO2 nanofiber Plasmonic metal nanocrystals

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Role of NH4+/H3O+ on the Na+ storage performance for aqueous-synthesized Na3(VOPO4)2F cathode materials and their removal

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Journal of Energy Chemistry 2025年 107卷 612-621页

作者： Yang, Xiaoping Zhang, Yibo Wang, Xianshu Li, Wenjiao Yin, Xiangshao Yao, Jun Jiang, Weihong Duan, Jianguo Zhang, Yingjie Xu, Lin Wang, Ding National and Local Joint Engineering Research Center of Lithium-ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Battery Materials of Yunnan Province Faculty of Metallurgical and Energy Engineering Kunming University of Science and Technology Yunnan Kunming650093 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Hubei Wuhan430070 China Hubei Xiangyang441000 China Co. Ltd. High Technology Industrial Development Zone Henan Zhengzhou450001 China

The aqueous preparation of Na3(VOPO4)2F cathode material with low cost and good structural stability has attracted extensive attention for advancing sodium-ion batteries (SIBs). However, the inclusive heterogeneous cations incorporated into the material lattice, dominated by coordination chemistry, are always overlooked. Herein, the embroiled NH4+/H3O+ cations in the Na3(VOPO4)2F lattice have been first disclosed during aqueous co-precipitation. It involves the electrostatic interactions between hydrogen protons (NH4+/H3O+) and electronegative oxygen atoms (V=O and V–O–P groups), which induces the terrible Na+-storage performance, as demonstrated by multiple characterizations. Followingly, the very-facile operation, i.e. heat treatment, has been raised to remove NH4+/H3O+ cations and then achieved high-performance Na3(VOPO4)2F. Therefore, the Na3(VOPO4)2F||Na cell contributes to the significantly improved discharge capacity (129.7 mAh g−1) and voltage plateau from 3.63 to 3.87 V (vs. Na/Na+) at 0.2 C. The ultrahigh capacity retentions of 93.7% and 76.7% after 1000 and 3500 cycles at 1 and 20 C rates under 25 °C are harvested, respectively, as well as high/low-temperature performances and rate capability. Eventually, the as-assembled Na3(VOPO4)2F||hard carbon full-cell delivers excellent long-term cycling stability over 1000 cycles with 97.5% retention at 3 C. These emphasize the high-efficacy synthesis of Na3(VOPO4)2F and provide insights into the aqueous co-precipitation for the development of materials used in SIBs. © 2025 Science Press

关键词： Sodium-ion batteries

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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design

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Journal of Energy Chemistry 2025年第2期101卷 34-41,I0002页

作者： Xin He Yujie Zhang Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang State Key Laboratory of Advanced Electromagnetic Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina State Key Laboratory of Materials Processing and Die&Mould Technology College of Materials Science and EngineeringHuazhong University of Science and Technology Wuhan 430074HubeiChina Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy Hubei University of TechnologyWuhan 430068HubeiChina

Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation ***,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental *** some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been *** CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization *** empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization *** on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile *** experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation *** work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.

关键词： Electrolyte Classical molecular dynamics Solvation structure Simulations

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