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A novel atomic mobility model for alloys under pressure and its application in high pressure heat treatment Al-Si alloys by integrating CALPHAD and machine learning

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材料科学技术（英文版） 2025年第14期217卷 116-127页

作者： Wang Yi Sa Ma Jianbao Gao Jing Zhong Tianchuang Gao Shenglan Yang Lijun Zhang Qian Li State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China State Key Laboratory of Materials Processing and Die & Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China

High pressure solution treatment,followed by ambient pressure aging treatment,may serve as a pow-erful tool for enhancing the alloy properties by tailoring plenty of nanoscale ***,no theoretical descriptions of the microstructure evolution and prediction of mechanical properties during high pressure heat treatment(HPHT)*** this work,a novel atomic mobility model for binary sys-tem under pressure was first developed in the framework of CALculation of PHAse Diagram(CALPHAD)approach and applied to assess the pressure-dependent atomic mobilities of(Al)phase in the Al-Si ***,quantitative simulation of particle dissolution and precipitation growth for HPHT Al-Si alloys was achieved through the CALPHAD tools by coupling the present pressure-dependent atomic mobilities together with previously established thermodynamic ***,the relationship among compo-sition,process,microstructure,and properties was constructed by combining the CALPHAD and machine learning methods to predict the hardness values for HPHT Al-Si alloys over a wide range of compositions and processes with limited experimental *** work contributes to realizing the quantitative simu-lation of microstructure evolution and accurate prediction of mechanical properties in HPHT alloys and illustrates pathways to accelerate the discovery of advanced alloys.

关键词： High pressure heat treatment Microstructure simulation Properties prediction CALPHAD Machine learning

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Ultrasensitive electrospinning fibrous strain sensor with synergistic conductive network for human motion monitoring and human-computer interaction

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材料科学技术（英文版） 2025年第10期213卷 213-222页

作者： Jingwen Wang Shun Liu Zhaoyang Chen Taoyu Shen Yalong Wang Rui Yin Hu Liu Chuntai Liu Changyu Shen State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentNational Engineering Research Center for Advanced Polymer Processing TechnologyZhengzhou UniversityZhengzhou 450002China State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentNational Engineering Research Center for Advanced Polymer Processing TechnologyZhengzhou UniversityZhengzhou 450002China China Astronaut Research and Training Center Beijing 100094China

With the rapid development of wearable electronic skin technology,flexible strain sensors have shown great application prospects in the fields of human motion and physiological signal detection,medical diagnostics,and human-computer interaction owing to their outstanding sensing *** pa-per reports a strain sensor with synergistic conductive network,consisting of stable carbon nanotube dispersion(CNT)layer and brittle MXene layer by dip-coating and electrostatic self-assembly method,and breathable three-dimensional(3D)flexible substrate of thermoplastic polyurethane(TPU)fibrous membrane prepared through electrospinning *** MXene/CNT@PDA-TPU(MC@p-TPU)flexible strain sensor had excellent air permeability,wide operating range(0-450％),high sensitivity(Gauge Fac-tor,GF max=8089.7),ultra-low detection limit(0.05％),rapid response and recovery times(40 ms/60 ms),and excellent cycle stability and durability(10,000 cycles).Given its superior strain sensing capabilities,this sensor can be applied in physiological signals detection,human motion pattern recognition,and driv-ing exoskeleton *** addition,MC@p-TPU fibrous membrane also exhibited excellent photothermal conversion performance and can be used as a wearable photo-heater,which has far-reaching application potential in the photothermal therapy of human joint diseases.

关键词： Flexible strain sensors Synergistic conductive network Electrospinning fibrous membrane Motion monitoring Human-machine interface

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Magnetic nanofluid-based liquid marble for a self-powered mechanosensation

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Droplet 2024年第3期3卷 57-64页

作者： Manhui Chen Ziwei Liu Yike Li Shanfei Zhang Peng Chen Pengyu Zhang Bin Su State Key Laboratory of Material Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhanChina

Magnetic nanofluid possesses the characteristic of interfering with the propagation of the magnetic field,endowing it with the sensing property in ***,the residual adhesion of magnetic nanofluid as it flows over solid surfaces remains an open *** marbles allow for quantities of liquids to be encapsulated by hydrophobic particles,ensuring a unique nonstick property for utilization in different *** this study,being capsuled by hydrophobic nano-/microscale powders,a magnetic nanofluid-based liquid marble(MNLM)with well mechanical stability has been fabricated.A magnetic nanofluid posture detector(MNPD),which consists of an MNLM,a magnetic tube,and coils,has been assembled that can convert mechanical energy to electricity as it freely rolls on the solid *** recognition can be achieved when combining five MNPDs with *** fabricated MNPD possesses a good signal recognition capability,which can separately distinguish the bending of each ***,a variety of language hand gestures with specific meanings(dig-its,letters,“OK,”and“I Love You”)can be further recognized through corresponding *** potential of MNPD in the realm of gesture recognition will offer a novel avenue for flexible wearables.

关键词： wear fluid property

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Intrinsically large effective mass and multi-valley band characteristics of n-type Bi_(2)eBi_(2)Te_(3)superlattice-like films

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Journal of Materiomics 2024年第3期10卷 716-724页

作者： Yujie Ouyang Min Zhang Fangyang Zhan Chunxia Li Xianda Li Fan Yan Sen Xie Qiwei Tong Haoran Ge Yong Liu Rui Wang Wei Liu Xinfeng Tang 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 Institute for Structure and Function&Department of Physics Chongqing UniversityChongqing400044China School of Physics and Technology and the Key Laboratory of Artificial Micro/Nano Structures of Ministry of Education Wuhan UniversityWuhan430072China

Thermoelectric superlattices are expected to decouple the strong correlation between various thermo-electric parameters,and are an important strategy for excellent thermoelectric *** superlattices of(Bi_(2))m(Bi_(2)Te_(3))n homologous series are well-known for low lattice thermal conductivity and intriguing topological surface ***,the impacts of electronic structure on the thermo-electric performance were still not well-understood in(Bi_(2))m(Bi_(2)Te_(3))*** cope with this issue,Bi_(2)eBi_(2)Te_(3)superlattice-like films with adjustable Bi_(2)/(Bi_(2)+Bi_(2)Te_(3))molar ratio(R)were successfully fabricated by the molecular beam epitaxy ***-resolved photoemission spectroscopy measurements com-bined with theoretical calculations revealed the conduction band evolution from single-valley to multi-valley as R≥0.30,leading to intrinsically high carrier effective mass and improved thermoelectric power ***,the superlattice film(R=0.46)with the structure close to Bi_(4)Te_(3)possesses the topological surface state feature around the high symmetry *** a result of the high effective mass of 3.9 m0 and very high electron density of_(2).31×10^(21)cm^(-3),the film with R=0.46 acquired the highest power factor of 1.49 mW·m^(-1)·K^(-2)at 420 K,outperforming that of other(Bi_(2))m(Bi_(2)Te_(3))n *** work lays an essential foundation on understanding the electronic structure and further improving thermoelectric performances of(Bi_(2))m(Bi_(2)Te_(3))n homologous series.

关键词： Bi_(2)eBi_(2)Te_(3)superlattice Molecular beam epitaxy Band structure Thermoelectric performance

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Single-Atom Lithiophilic Sites Confined within Ordered Porous Carbon for Ultrastable Lithium Metal Anodes

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Energy & Environmental materials 2023年第3期6卷 366-372页

作者： Wenzhong Huang Shanlin Liu Ruohan Yu Liang Zhou Zhenhui Liu Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Nanostructure Research Centre Wuhan University of TechnologyWuhan 430070China College of Material Science and Engineering Nanjing University of Aeronautics and AstronauticsNanjing 210016China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu hydrogen ValleyFoshan 528200China

Attributing to the high specific capacity and low electrochemical reduction potential,lithium(Li)metal is regarded as the most promising anode for high-energy Li ***,the growth of lithium dendrites and huge volume change seriously limit the development of lithium metal *** overcome these challenges,an ordered mesoporous N-doped carbon with lithiophilic single atoms is proposed to induce uniform nucleation and deposition of Li *** from the synergistic effects of interconnected three-dimensional ordered mesoporous structures and abundant lithiophilic single-atom sites,regulated local current density and rapid mass transfer can be achieved,leading to the uniform Li deposition with inhibition of dendrites and buffered volume *** a result,the as-fabricated anode exhibits a high CE of 99.8%for 200 cycles.A stable voltage hysteresis of 14 mV at 5 mA cm^(−2)could be maintained for more than 1330 h in the symmetric ***,the full cell coupled with commercial LiFePO_(4)exhibits high reversible capacity of 108 mAh g^(−1)and average Coulombic efficiency of 99.8%from 5th to 350th cycles at 1 *** ordered mesoporous carbon host with abundant lithiophilic single-atom sites delivers new inspirations into rational design of high-performance Li metal anodes.

关键词： lithiophilic lithium metal battery ordered mesoporous carbon single atom

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Improvement of impact properties of Al-Si-Mg alloy via solution treatment and joint modification with Sr and La

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Rare Metals 2024年第7期43卷 3301-3313页

作者： Xiong-Ling Zheng Shao-Xiang Li Jia-Le Ma Qing-Yan Xu Hai-Dong Zhao Zhi-Qiang Han Key Laboratory for Advanced Materials Processing Technology Ministry of EducationSchool of Materials Science and EngineeringTsinghua UniversityBeijing 100084China National Engineering Research Center of Near-Net Shape Forming for Metallic Materials South China University of TechnologyGuangzhou 510641China

An effort to obtain superior impact properties for Al-7Si-0.35 Mg alloy is presented,where modification with 0.02 wt% Sr and 0.1 wt% La as well as solution treatment was jointly *** samples were solution treated at 535℃ for 15 min to 12 *** microstructure,fracture mechanism,and their correlation with the impact properties of the alloy were studied in detail mainly through optical microscopy(OM),scanning electron microscopy(SEM) and oscillography impact *** results show that the addition of Sr and La refined the eutectic Si particles significantly from~ 2.05 μm(modified with Sr alone) to~ 0.75 μm in as-cast microstructure,leading to a very homogeneous distribution of spheroidized Si particles in the alloy solution treated at 535℃ for 8 *** alloy exhibits excellent impact toughness up to 75 J·cm^(-2),which is much higher than the maximum impact toughness of the alloys modified by Sr alone(~ 46 J·cm^(-2)).The major reason for this remarkable increase in the impact property is the dramatic increase in crack initiation *** dispersoid-free zones(DFZs)near the eutectic regions mainly consist of the ductile Al-matrix,which exhibits excellent *** ductile Al-matrix of the DFZs hinders the crack propagation,resulting in a significant increase in crack propagation energy.

关键词： Aluminum alloys Modification Solution treatment Microstructure Impact properties Fracture mechanism

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Molecular Dynamics Study on the Interactions of 1/2Edge Dislocations with Voids and Ni_(3)Al Precipitates in FCC Ni

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Acta Mechanica Solida Sinica 2025年第1期38卷 1-13页

作者： Wendong Cui Junfeng Nie Pandong Lin Lei He Institute of Nuclear and New Energy Technology Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of EducationTsinghua UniversityBeijing100084China Ministry of Education Key Laboratory for Liquid-Solid Structural Evolution and Processing of MaterialsSchool of Materials Science and EngineeringShandong UniversityJinan250061China

Nickel-based alloys are the primary structural materials in steam generators of high-temperature gas *** understand the irradiation effect of nickel-based alloys,it is necessary to examine dislocation movement and its interaction with irradiation defects at the *** due to voids and Ni_(3)Al precipitates may significantly impact irradiation damage in nickel-based *** paper employs the molecular dynamics method to analyze the interaction between edge dislocations and irradiation defects(void and Ni_(3)Al precipitates)in face-centered cubic *** effects of temperature and defect size on the interaction are also *** results show that the interaction process of the edge dislocation and irradiation defects can be divided into four stages:dislocation free slip,dislocation attracted,dislocation pinned,and dislocation *** modes include the formation of stair-rod dislocations and the climbing of extended dislocation bundles for voids,as well as the generation of stair-rod dislocation and dislocation shear for ***,the interactions of edge dislocations with voids and Ni_(3)Al precipitates are strongly influenced by temperature and defect size.

关键词： Void Ni_(3)Al precipitate Nickel Edge dislocation Molecular dynamics

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High-performance thermal interface materials enabled by vertical alignment of lightweight and soft graphene foams

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Nano Research 2024年第11期17卷 9293-9299页

作者： Huaqiang Fu Renqiang Fang Chao Tian Wei Qian Shiya Cao Ziran Zhang Xiaoxi Xu Chuang Yao Zhe Wang Daping He School of Materials Science and Engineering Wuhan University of Technology Wuhan 430070 China Hubei Engineering Research Center of RF-Microwave Technology and Application School of Science Wuhan University of Technology Wuhan 430070 China School of Materials and Microelectronics Wuhan University of Technology Wuhan 430070 China Shanghai Institute of Satellite Engineering Shanghai 201109 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China

High-performance thermal interface materials (TIMs) are highly sought after for modern electronics. Two-dimensional (2D) materials as vertical aligned fillers can optimize the out-plane thermal conductivity (k ⊥), but their excessively high content or intrinsic rigidness deteriorate TIMs softness, leading to worsening for thermal contact resistance (R contact). In this study, 2D graphene materials are fabricated into lightweight and soft graphene foams (GFs) with high-orientation, acting as vertical filler frameworks to optimize the k ⊥ and R contact for vertical GF (VGF) TIMs. The VGF-TIM has a high k ⊥ of 47.9 W·m^(−1)·K^(−1) at a low graphene content of 15.5 wt.%. Due to the softness and low filler contents of GFs, the VGF-TIM exhibits a low compressive module (4.2 MPa), demonstrating excellent compressibility. The resulting TIM exhibit a low contact resistance of 24.4 K·mm2·W^(−1), demonstrating 185.1% higher cooling efficiency in practical heat dissipating scenario compared to commercial advanced TIMs. This work provides guidelines for the design of advanced TIMs and their applications in thermal management.

关键词： graphene foam thermal resistance thermal conductivity thermal interface materials

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Robust double-layered ANF/MXene-PEDOT:PSS Janus films with excellent multi-source driven heating and electromagnetic interference shielding properties

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Nano Research 2022年第10期15卷 9520-9530页

作者： Bing Zhou Jianzhou Song Bo Wang Yuezhan Feng Chuntai Liu Changyu Shen Key Laboratory of Materials Processing and Mold Ministry of Education National Engineering Research Center for Advanced Polymer Processing TechnologyZhengzhou UniversityZhengzhou 450002China

The strategy of incorporating polymers into MXene-based functional materials has been widely used to improve their mechanical properties,however with inevitable sacrifice of their electrical conductivity and electromagnetic interference(EMI)shielding *** study demonstrates a facile yet efficient layering structure design to prepare the highly robust and conductive double-layer Janus films comprised of independent aramid nanofiber(ANF)and Ti3C2Tx MXene/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate)(PEDOT:PSS)*** ANF layer serves to provide good mechanical stability,whilst the MXene/PEDOT:PSS layer ensures excellent electrical *** PEDOT:PSS into the MXene layer enhances the interfacial bonding strength between the MXene and ANF layers and improves the hydrophobicity and water/oxidation resistance of MXene *** resultant ANF/MXene-PEDOT:PSS Janus film with a conductive layer thickness of 4.4μm was shown to display low sheet resistance(2.18Ω/sq),good EMI shielding effectiveness(EMI SE of 48.1 dB),high mechanical strength(155.9 MPa),and overall toughness(19.4 MJ/m^(3)).Moreover,the excellent electrical conductivity and light absorption capacity of the MXene-PEDOT:PSS conductive layer mean that these Janus films display multi-source driven heating functions,producing excellent Joule heating(382℃ at 4 V)and photothermal conversion(59.6℃ at 100 mW/m^(2))properties.

关键词： MXene double-layer structure mechanical properties electromagnetic interference(EMI)shielding electro-/photothermal conversion

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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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