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Compositional design and phase formation capability of high-entropy rare-earth disilicates from machine learning and decision fusion

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npj Computational Materials 2024年第1期10卷 2257-2271页

作者： Yun Fan Yuelei Bai Qian Li Zhiyao Lu Dong Chen Yuchen Liu Wenxian Li Bin Liu National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structure Harbin Institute of TechnologyHarbin 150080China School of Materials Science and Engineering Shanghai UniversityShanghai 200444China National Engineering Research Center for Magnesium Alloy Chongqing UniversityChongqing 400044China School of Electronics and Information Engineering Harbin Institute of TechnologyHarbin 150080China UNSW Materials&Manufacturing Futures Institute School of Materials Science and EngineeringUniversity of New South WalesSydney NSW 2052Australia Institute of Coating Technology for Hydrogen Gas Turbines Liaoning Academy of MaterialsShenyang 110004China

A key strategy for designing environmental barrier coatings is to incorporate multiple rare-earth(RE)components intoβ-andγ-RE_(2)Si_(2)O_(7)to achieve multifunctional performance ***,the polymorphic phase presents s... 详细信息

关键词： rare earth silicate

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Using PyC modified 3D carbon fiber to reinforce UHTC under low temperature sintering without pressure

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Journal of advanced Ceramics 2021年第4期10卷 871-884页

作者： Baihe DU Yuan CHENG Liancai XUN Shuchang ZHANG Jing TONG Qingrong LV Shanbao ZHOU Ping HU Xinghong ZHANG National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and StructuresHarbin Institute of TechnologyHarbin 150001China School of Physics and Material Science Anhui UniversityHefei 230601China

Finding the optimum balance between strength and toughness,as well as acquiring reliable thermal shock resistance and oxidation resistance,has always been the most concerned topic in the discussion of ultra-high temperature ceramic ***,PyC modified 3D carbon fiber is used to reinforce ultra-high temperature ceramic(UHTC).The macroscopic block composite with large size is successfully fabricated through low temperature sintering at 1300℃without *** prepared PyC modified 3D C_(f)/ZrC-SiC composites simultaneously possess excellent physical and chemical stability under the synergistic effect of PyC interface layer and low temperature 1/2 sintering without *** fracture toughness is increased in magnitude to 13.05±1.72 MPa·m^(1/2)accompanied by reliable flexural strength of 251±27 *** rapid thermal shock spanning from room temperature(RT)to 1200℃,there are no visible surface penetrating cracks,spalling,or structural *** maximum critical temperature difference reaches 875℃,which is nearly three times higher than that of traditional monolithic *** haunting puzzle of intrinsic brittleness and low damage tolerance are resolved *** the protection of PyC interface layer,the carbon fibers around oxide layer and matrix remain structure intact after static oxidation at 1500℃for 30 *** oxide layer has reliable physical and chemical stability and resists the erosion from fierce oxidizing atmosphere,ensuring the excellent oxidation resistance of the *** a sense,the present work provides promising universality in designability and achievement of 3D carbon fiber reinforced ceramic composites.

关键词： ultra-high temperature ceramic(UHTC) pyrolytic carbon interface layer carbon fiber

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A Thermo-Mechanical Numerical Model Accounting for the Viscous Effects of Polymeric Materials Under Hypervelocity Impact

SSRN

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SSRN 2023年

作者： Xu, Huadong Zhou, Jia Cao, Xu Miao, Changqing National Key Laboratory of Science and Technology on Advanced Composites in Special Environment Harbin Institute of Technology Harbin150001 China Harbin Institute of Technology China

In hypervelocity impact (HVI) events, the thermo-mechanical behavior of polymeric materials is significantly influenced by viscous effects, which in turn affects energy absorption and protective efficacy. A thermo-mechanical numerical model, which tailored to account for the viscous effects inherent in polymeric materials, was designed to simulate the mechanical behavior and heat generation of materials under HVI. An isotropic viscoelastic-viscoplastic constitutive equation and the Mie-Grüneisen equation of state (EOS) are applied to describe the deviatoric deformation and strongly nonlinear volumetric compression behavior. Moreover, the heat generation is calculated considering contributions of mechanical work (plastic work and viscous dissipation) and irreversible entropy increase, and the temperature increase is calculated based on the apparent heat capacity method. The model is seamlessly integrated into the LS-DYNA program through a user-defined material subroutine. Additionally, the FEM-SPH adaptive method is adopted to accurately model fragmentation which always accompanies in the HVI event, wherein the finite element method (FEM) handles contact and penetration behavior, while the smoothed particle hydrodynamics (SPH) method addresses the formation and motion of debris clouds. Ultra-high molecular weight polyethylene (UHMWPE) is selected as the sample material, and its model parameters are calibrated based on experimental data from dynamic compression testing. A variety of HVI simulations have been conducted and the results demonstrate that the key parameters are in close agreement with the experimental data from literature, such as the perforation diameter and the debris cloud tip velocity, revealing that the model could accurately predict the thermo-mechanical behavior of UHMWPE plates under HVI. An additional noteworthy facet is the capability of the model in capturing the temperature distribution and diverse energy components induced by the impact, inclu

关键词： Numerical models

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Structural parameters and molecular model of Shendong subbituminous coal

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Chinese Journal of Chemical Engineering 2024年第12期76卷 124-134页

作者： Xiaoping Su Ning Li Longjian Li Reyila Tuerhong Yongchong Yu Ping Zhang Qiong Su Tao Shen Ming Sun Xiaoxun Ma Key Laboratory of Environment-Friendly Composite Materials of the State Ethnic Affairs Commission Gansu Provincial Biomass Function Composites Engineering Research CenterKey Laboratory for Utility of Environment-Friendly Composite Materials and Biomass in University of Gansu ProvinceGansu Province Research Center for Basic Sciences of Surface and Interface ChemistryCollege of Chemical EngineeringNorthwest Minzu UniversityLanzhou 730124China School of Chemical Engineering Northwest UniversityInternational Science&Technology Cooperation Base of MOST for Clean Utilization of Hydrocarbon ResourcesChemical Engineering Research Center of the Ministry of Education for Advanced Use Technology of Shanbei EnergyShaanxi Research Center of Engineering Technology for Clean Coal ConversionCollaborative Innovation Center for Development of Energy and Chemical Industry in Northern ShaanxiXi'an 710069China

Coal has a highly complex chemical structure,similar to polymers,coal is a macromolecular structure composed of a large number of“similar compounds”,which is called the basic structural *** coal structure is the basis of its transformation and ***(SD)coal was analyzed by FTIR,XRD,XPS,and *** results show that SD coal normalized structure formula is C_(100)H_(68.5)O_(35.7)N_(1.2)S_(0.2)and the average number of aromatic rings is 1.98.-CH_(2)-content accounts for about 82%in aliphatic CeH region,and the ratio of ether bond CeO,aromatic ether C-O and C=O is about 2:1:11 in oxygen-containing functional group *** d_(002),L_(C),L_(a)and N_(C)of S_(D)coal microcrystalline structure parameters are 0.1832 nm,1.4688 nm,2.0852 nm and 9.017,*** carbon and aliphatic carbon ratios of SD coal are 55.67%and 29.97%,aromatic cluster size and average methylene chain length are 0.224 and *** on these structural parameters,molecular model of SD coal was constructed with^(13)C SSNMR experimental spectra as a *** model was constructed with an atom composition of C_(214)H_(214)O_(49)N_(2)S.

关键词： Subbituminous coal Structural parameters ^(13)C CP/MAS SSNMR Molecular model

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单原子在铝合金中的扩散迁移行为:可解释机器学习加速第一原理计算方法

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science China Materials 2024年第4期67卷 1140-1149页

作者：黄敬涛薛景腾李明伟程源来忠红胡津周飞曲囡刘勇朱景川 School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China National Key Laboratory for Precision Hot Processing of Metals Harbin Institute of TechnologyHarbin 150001China National Key Laboratory of Science and Technology on Advanced Composites in SpecialEnvironments Harbin Institute of TechnologyHarbin 150001 China Center for Analysis Measurement and ComputingHarbin Institute of TechnologyHarbin 150001China State Key Laboratory for Environment-friendly Energy Materials School of Materials Science and EngineringSouthwest University of Science and TechnologyMianyang 621010China

本文采用机器学习加速第一原理计算的方法,研究了铝基体中单原子的扩散迁移行为.建立铝基体中三十多种单原子扩散迁移行为的小样本数据集,以原子半径、离子半径和第一电离能等固有参数作为输入特征值,合金原子与空位之间的相互作用能以... 详细信息

本文采用机器学习加速第一原理计算的方法,研究了铝基体中单原子的扩散迁移行为.建立铝基体中三十多种单原子扩散迁移行为的小样本数据集,以原子半径、离子半径和第一电离能等固有参数作为输入特征值,合金原子与空位之间的相互作用能以及合金原子在铝基体中的扩散势垒作为输出参数.通过相关性分析初步确定描述符与预测目标之间的关系,并利用递归特征消除法确定不同目标的输入特征和描述符数量.通过交叉验证证明所选模型的先进性,并进行微调以优化其性能.为了验证其效率和准确性,CatBoost模型经过了传统算法的严格测试.利用训练有素的模型预测周期表中其他单原子在铝基体中的扩散迁移行为.机器学习加速第一原理计算的结果可为进一步开发新型铝合金提供理论依据.

关键词：机器学习扩散迁移交叉验证输出参数单原子第一原理计算原子半径小样本数据

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Stretch-induced wrinkling and post-buckling bifurcation in rectangular films: insights into energy barrier mechanisms

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International Journal of Mechanical sciences 2025年 299卷

作者： Qiu, Xinghan Guo, Jiaming Wang, Changguo Tan, Huifeng Center for Composite Materials Harbin Institute of Technology Harbin150001 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin150080 China

Theoretical understanding is essential for revealing wrinkling mechanisms, characterizing wrinkle behaviors, and guiding the design of thin films. However, existing studies on stretch-induced wrinkling in thin films still exhibit significant limitations in describing non-uniform wrinkle characteristics and post-buckling bifurcation evolution. This paper presents a novel wrinkle bifurcation theory based on energy methods. An energy model for a single wrinkle stripe is first constructed, and the concept of bifurcation points is introduced to describe the onset of wrinkle evolution. Specifically, the theory addresses typical nonuniform and localized instability modes in rectangular thin films under tension. By decomposing the axial boundary conditions and incorporating both mechanical and geometrical properties, this approach accurately captures spatial wrinkle variations and provides a detailed post-buckling bifurcation analysis. The concept of energy barriers, along with the decomposition of total energy into stretching and bending components, is employed to elucidate the evolution mechanism of wrinkle bifurcation throughout the loading process. This study offers valuable insights for the mitigation and control of wrinkles in rectangular thin film structures. © 2025 Elsevier Ltd

关键词： Bifurcation (mathematics)

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Anti-Drying, Anti-Freezing and Super-Elastic Mxene/Gelatin Hydrogels for Electromagnetic Shielding and Pressure Sensing

SSRN

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SSRN 2025年

作者： Zhou, Xu Ye, Xiao-Ai Wang, Gui-Gen Singapore Shenzhen518055 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin150080 China

Conductive hydrogels with water-enriched pores have shown great potential in electromagnetic wave protection and flexible wearable electronics. However, hydrogel with high water content often results in some challenges such as water loss and low-temperature freezing. In this study, porous gelatin/ChCl/MXene Ti3C2Tx (GCM) hydrogels were prepared via a simple, scalable one-pot method. The introduction of ChCl forms abundant hydrogen bonds in GCM hydrogel, which endows the hydrogel long-term anti-drying (30 days) and anti-freezing abilities (-30 °C). Due to the synergistic effects of the porous structure, highly conductive MXene and water molecules, the electromagnetic interference (EMI) shielding effectiveness (SE) reach up to 108 dB in the X-band. Significantly, the effects of water molecules on EMI SE are quantitatively identified by controlling the water content in the GCM hydrogels. Moreover, the gelatin-based hydrogel exhibits super-elasticity (0.25 MPa at 80% strain) and demonstrates no significant decrease in EMI SE after 100 compression cycles. Finally, the excellent pressure-sensing capabilities of GCM hydrogel enable sensitive and reliable detection in human motion and smart coding. Therefore, the developed GCM hydrogel demonstrates promising application prospects in the fields of EMI shielding and sensing for wearable electronic devices. © 2025, The Authors. All rights reserved.

关键词： Hydrogen bonds

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Large-Scalable, Flexible and Durable Mxene/Gelatin Composite Film For Electromagnetic Shielding and Self-Powered Sensing

SSRN

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SSRN 2024年

作者： Zhou, Xu Ye, Xiao-Ai Zhang, Xu Wen, Dong Wang, Gui-Gen Shenzhen518055 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin150080 China

The increasingly serious electromagnetic radiation and electronic waste pose a significant threat to public health and the operation of electronic devices. Despite the enormous potential of highly conductive Ti3C2Tx MXene-based electromagnetic interference (EMI) shielding materials, significant challenges persist in terms of mechanical flexibility and antioxidation. In this study, it was firstly proposed for a scalable method to prepare MXene Ti3C2Tx/gelatin/sodium lignosulphonate (MXene/GEL/SL) films with good biodegradability, and Fe3+ ions were introduced to enhance cross-linking degree and stabilize the gelatin matrixes, which endowed the films with mechanical flexibility and durability. The film (MXene content: 30 wt%) has a thickness of merely 0.08 mm, exhibiting a high SE/d value of 432 dB/mm and maintaining its good EMI shielding performance even after being soaked in water for 15 days. Additionally, the film-based triboelectric nanogenerator (TENG) even in 85% humidity manifest excellent open-circuit voltage (230 V), short-circuit current (28 μA) and power density (2.9 W/m2), respectively. Also, the TENG demonstrates good utility as a self-powered sensor when attached to different parts of human body to monitor human health. Therefore, the as-developed MXene/GEL/SL film presents good application prospects in the fields of both electromagnetic shielding and self-powered sensing for wearable electronics. © 2024, The Authors. All rights reserved.

关键词： Nanogenerators

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Unified throughout-pore microstructure enables ultrahigh separator porosity for robust high-flux lithium batteries

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Electron 2023年第1期1卷 37-49页

作者： Dongjiang Chen Yuanpeng Liu Chao Feng Yuhui He Shengyu Zhou Botao Yuan Yunfa Dong Haodong Xie Guangfeng Zeng Jiecai Han Weidong He National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of TechnologyHarbinChina Center for Composite Materials and Structures Harbin Institute of TechnologyHarbinChina State Key Laboratory of Electronic Thin Film and Integrated Devices University of Electronic Science and Technology of ChinaChengduChina Chongqing Research Institute Harbin Institute of TechnologyChongqingChina Interdisciplinary Graduate Program in Materials Science Vanderbilt UniversityNashvilleTennesseeUSA

With small thickness,commercial polyolefin separators own low porosity to ensure sufficient thermomechanical properties,resulting in tortuous and enlarged Li+diffusion pathways that induce large overpotentials and detrimental dendrite *** a dilemma,the exploration of highly porous separators has been challenged by their large thickness,impairing the applicability of such ***,an ultraporous architecture is designed to shorten Li+transfer pathways by impregnating electrolyteaffinitive poly(vinylidene fluoride-co-hexafluoropropylene)into ultralight~3μm 3D-polytetrafluoroethylene scaffold(abbreviated as UP3D).The UP3D separator with a porosity of 74%gives rise to 70%enhancement in Li+transference and 77%reduction in Li+transfer resistance(2.67 mΩmm^(−1))and thus enables an ultrahigh Li+flux of 22.7 mA cm^(−2),effectively alleviating Li+concentration gradient across the *** the separator,the LiFePO4 half cell delivers a capacity of 118 mAh g^(−1) with an unparalleled capacity retention of 90%after 1000 cycles at 2 C,and a graphite||LiNi_(0.6)Co_(0.2)Mn_(0.2)O_(2)pouch full cell delivers an areal energy density of 6.8 mWh cm^(−2)at 8.848 mA(1.4 mA cm^(−2))with a high cathode loading of 134.9 *** results,together with the scalable production of the separator,reflect its promising potential in high-flux battery applications of separators that require both ultrahigh porosity and reliability.

关键词： Li deposition Li-ion batteries polytetrafluoroethylene separator ultrahigh porosity

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Multifunctional phthalonitrile aerogel composites: preparation, performance and potential

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composites Part B: Engineering 2025年 303卷

作者： Wang, Dongqing Yang, Jinchuan Zhao, Dingxuan Hu, Jiqiang Wang, Bing Liu, Ming National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin150001 China School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin150001 China

The design and synthesis of porous materials represent a critical strategy for advancing multifunctional applications of phthalonitrile resins. By coupling the intrinsic thermomechanical stability derived from heterocyclic macromolecular architectures with the functional benefits imparted by micro- and nanoporous structures, these materials offer enhanced high-performance options to meet demanding service conditions. Herein, we present a novel multi-step methodology for fabricating nanoporous phthalonitrile aerogel composites (PNAC), comprising phthalonitrile solution formulation, fiber reinforcement impregnation, sol-gel reaction, ambient-pressure drying, and post-curing. The resulting aerogel matrix features a three-dimensional porous skeleton composed of interconnected nanoparticles. Thermal analysis reveals exceptional stability, with a 5 % weight loss temperature (Td5) of 466 °C and a char yield of 55 wt% at 1000 °C. Incorporation of needled quartz fiber felt significantly improves the dimensional stability during processing. The prepared PNAC demonstrates a unique combination of properties: low density (0.28 g cm3), ultralow thermal conductivity (54.3 mW·m−1·K−1 at 25 °C;58.7 mW·m−1·K−1 at 200 °C), pronounced hydrophobicity (static contact angle: 141°), and self-extinguishing behavior. This multifunctional profile positions PNAC as a promising candidate for extreme-environmental applications. © 2025 Elsevier Ltd

关键词： Microporous materials

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