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Journal of Wuhan University of Technology(Materials Science) 2024年第3期39卷 561-569页

作者：孙家乐 XIONG Peifeng 郝华 liu hanxing State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Material Science and EngineeringInternational School of Material Science and EngineeringWuhan University of TechnologyWuhan 430070China Sanya Science and Education Innovation Park Wuhan University of TechnologySanya 572000China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen ValleyFoshan 528200China

A machine learning(ML)-based random forest(RF)classification model algorithm was employed to investigate the main factors affecting the formation of the core-shell structure of BaTiO_(3)-based ceramics and their interpretability was analyzed by using Shapley additive explanations(SHAP).An F1-score changed from 0.8795 to 0.9310,accuracy from 0.8450 to 0.9070,precision from 0.8714 to 0.9000,recall from 0.8929 to 0.9643,and ROC/AUC value of 0.97±0.03 was achieved by the RF classification with the optimal set of features containing only 5 features,demonstrating the high accuracy of our model and its high robustness.During the interpretability analysis of the model,it was found that the electronegativity,melting point,and sintering temperature of the dopant contribute highly to the formation of the core-shell structure,and based on these characteristics,specific ranges were delineated and twelve elements were finally obtained that met all the requirements,namely Si,Sc,Mn,Fe,Co,Ni,Pd,Er,Tm,Lu,Pa,and Cm.In the process of exploring the structure of the core-shell,the doping elements can be effectively localized to be selected by choosing the range of features.

关键词： machine learning BaTiO_(3) core-shell structure random forest classifier

Theoretical Analysis of the Buckling Behaviors of Inhomogeneous Shape Memory Polymer Composite Laminates Considering Prestrains

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Acta Mechanica Solida Sinica 2024年第2期37卷 271-284页

作者： hanxing Zhao Pengyu Cao Fengfeng Li Xin Lan Liwu liu Yanju liu Jinsong Leng Centre of Composite Materials and Structures Harbin Institute of Technology(HIT)Harbin150080China Department of Astronautical Science and Mechanics Harbin Institute of Technology(HIT)Harbin150001China

The mismatch in thermal expansion coefficients between the fiber-rich and resin-rich regions of a shape memory polymer composite(SMPC)laminate,along with the residual strain during SMPC fabrication,results in buckling deformation of the inhomogeneous laminate.This paper presents a macroscopic model for buckling of an inhomogeneous SMPC laminate under initial biaxial prestrains.Both linear and nonlinear buckling analyses are carried out using the energy method.The influences of prestrain biaxiality,temperature,and ply angle on the buckling wavelength,critical buckling prestrain,and buckling amplitude are calculated.The results demonstrate that the critical buckling wavelength of the SMPC laminate is independent of the prestrain,while the amplitude is almost independent of temperature.In addition,the optimal fiber stacking configuration with the maximum critical buckling prestrains of inhomogeneous SMPC laminates is determined by a genetic algorithm.

关键词： Shape memory polymer composite Buckling behavior Inhomogeneous laminate Biaxial prestrains

Enhanced Electrochemical Performances of Ni Doped Cr_(8)O_(21)Cathode Materials for Lithium-ion Batteries

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Journal of Wuhan University of Technology(Materials Science) 2023年第6期38卷 1242-1247页

作者： TANG Guoli liu hanxing YU Zhiyong YANG Bo KONG Linghua School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China International School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan 430070China

Cathode materials,nickel doped Cr_(8)O_(21),were synthesized by a solid-state method.The effects of Ni doping on the electrochemical performances of Cr_(8)O_(21) were investigated.The experimental results show that the discharge capacities of the samples depend on the nickel contents,which increases firstly and then decreases with increasing Ni contents.Optimized Ni_(0.5)Cr_(7.5)O_(21)delivers a first capacity up to 392.6 m Ah·g^(-1)at 0.1C.In addition,Ni doped sample also demonstrates enhanced cycling stability and rate capability compared with that of the bare Cr_(8)O_(21).At 1 C,an initial discharge capacity of 348.7 m Ah·g^(-1)was achieved for Ni_(0.5)Cr_(7.5)O_(21),much higher than 271.4 m Ah·g^(-1)of the un-doped sample,with an increase of more than 28%.Electrochemical impedance spectroscopy results confirm that Ni doping reduces the growth of interface resistance and charge transfer resistance,which is conducive to the electrochemical kinetic behaviors during charge-discharge.

关键词： Cr_(8)O_(21) cathode material doping electrochemical performances lithium-ion batteries

Geological Context of the SLIM Landing Site

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Journal of Earth Science 2024年第2期35卷 708-711页

作者： Yichen Wang Zhiyong Xiao Pei Ma hanxing Ouyang Wei Cao Planetary Environmental and Astrobiological Research Laboratory School of Atmospheric SciencesSun Yat-sen UniversityZhuhai 519000China Chinese Academy of Sciences Center for Excellence in Comparative Planetology Hefei 230026China Planetary Science Institute School of Earth SciencesChina University of GeoscienceWuhan 430074China

INTRODUCTION Japan’s first successful lunar landing mission,Smart Lander for Investigating Moon(SLIM),was landed on the Moon on January 19th,2024.SLIM made a precise landing within 100 m of the targeted landing zone(central coordinates 13.316°S,25.251°E),which is located around the Shioli crater(D=270 m,central coordinates as 13.33°S,25.23°E)in the southwestern ejecta of the Theophilus crater(D=98.6 km,central coordinates as 11.45°S,26.28°E).

关键词： southwestern coordinates SLIM

Influence of Organic Cations on the Crystal and Electronic Structures of Two-dimensional Lead Iodide Perovskites

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Journal of Wuhan University of Technology(Materials Science) 2023年第3期38卷 496-504页

作者：杜定谨甘小燕 LU Shun ZHENG Wei GUO Liling liu hanxing School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China International School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China

The crystal structures and electronic structures(including band gap,project density of states,partial charge density,effective mass and electron localization function)of the 2D lead iodide perovskites hybrids with different organic spacer cations of 4-fluorophenylethanaminium(4F-PEA^(+)),ethanolamine(EA^(+)),thienylethylamine(TEA^(+))were investigated using first-principles calculations.It was found the higher dipole moment,the stronger the hydrogen bonding between the organic amino and iodide in the inorganic layer,and the larger the[PbI_(6)]^(4-)octahedral distortions in these crystal structure.Further quantifying the degree of the distortions using OctaDist software showed that the distortion of adjacent[PbI_(6)]^(4-)octahedra had a decisive effect on the band gap.Specifically,the greater deviation of Pb-I-Pb bond angles from 180°,together with the larger distortion of multiple[PbI_(6)]^(4-)octahedron resulted in a wider band gap,which was verified by calculated band gap using different DFT methods.The results outlined the relationships of hydrogen bonding,ocathedra distortion and band structure in 2D perovskites,highlighting the importance of the cations on the structural tuning and optoelectronic properties.

关键词： 2D perovskites density functional theory(DFT) octahedral distortion 4F-PEA EA TEA

First Principle Study of Cesium-based Lead-free Halide Double Perovskites

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Journal of Wuhan University of Technology(Materials Science) 2023年第3期38卷 520-529页

作者：郑伟甘小燕 DU Dingjin WANG Yajie DAI Siqi GUO Liling liu hanxing School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China International School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China

Inorganic halide double perovskites A_(2)B'B"X_(6) have gained significant interests for their diverse composition,stable physicochemical properties,and potential for photoelectric applications.The influences of trivalent and monovalent cations on the formation energy,decomposition energy,electronic structure and optical properties of cesium-based lead-free Cs^(+)_(2)B'B"Br_(6) (B'=Na^(+),In^(+)Cu^(+),or Ag^(+);B"=Bi^(3),Sb^(3+),In^(3+)) are systematically studied.In view of the analysis and results of the selected double perovskites,for the double perovskites with different B-site trivalent cation,the band gap increases in the order of Cs_(2)AgInBr_(6),Cs_(2)AgSbBr_(6) and Cs_(2)AgBiBr_(6),with Cs_(2)AgBiBr_(6) possessing the highest thermodynamic stability.Therefore,the Bi-based perovskites are further studied to elucidate the effect of monovalent cation on their stability and electronics.Results show that the thermodynamic stability rises in the sequence of Cs_(2)NaBiBr_(6),Cs_(2)InBiBr_(6),Cs_(2)AgBiBr_(6) and Cs_(2)CuBiBr_(6).Notably,Cs_(2)CuBiBr_(6) exhibits a relatively narrow and appropriate band gap of 1.4634 eV,together with the highest absorption coefficient than other compounds,suggesting that Cs_(2)CuBiBr_(6) is a promising light absorbing material that can be further explored experimentally and be applied to optoelectronic devices.Our research offers theoretical backing for the potential optoelectronic application of cesium-based lead-free halide double perovskites in solar energy conversion.

关键词： lead-free double perovskites density functional theory Cs_(2)B'B"Br_(6) stability electronic properties optical property stability

Ab Initio Study of Doping Mechanisms in BaTiO3-BiYO3

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Journal of Wuhan University of Technology(Materials Science) 2016年第3期31卷 543-547页

作者：张文芹 huang xuechen liu hanxing State Key Laboratory of Advanced Technology for Composite Materials Wuhan University of TechnologyWuhan 430070China

A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects（BiBa, YTi） in BaTiO3- BiYO3. Single BiBa and YTi impurities have little structure distortion. Bi forms ionic bond with nearby O atom in single Bi impurity, Y formed [YO6] octahedral in single Y impurity. However, in the co-doped BiB~ and Yr~ structure, Bi formed three valence bonds with nearby O atom, which causes the large structure distortion. The doped ion makes the mobile of Ti4~ difficult and loss local ferroelectricity, which will broaden the dielectric constant temperature curve and increase the temperature stability of BaTiO3 ceramic matrix.

关键词： BaTiO3-BiYO3 temperature stability doping mechanism DFT

Synthesis and characterization of LiNi_(0.95-x)Co_xAl_(0.05)O_2 for lithium-ion batteries

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Rare Metals 2006年第4期25卷 303-308页

作者： ZHU Xianjun ZHAN Hui liu hanxing ZHOU Yunhong State Key Laboratory of Advanced Technology and Processing for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China College of Chemical and Molecular Science Wuhan University Wuhan 430072 China

Samples of LiNi0.95-xCoxAl0.05O2 （x = 0.10 and 0.15） and LiNiO2, synthesized by the solid-state reaction at 725℃ for 24 h from LiOH-H2O, Ni2O3, Co2O3, and AI（OH）3 under an oxygen stream, were characterized by TG-DTA, XRD, SEM, and electrochemical tests. Simultaneous doping of cobalt and aluminum at the Ni-site in LiNiO2 was tried to improve the cathode performance for lithium-ion batteries. The results showed that co-doping （especially, 5 at.% A1 and 10 at.% Co） definitely had a large beneficial effect in increasing the capacity （186.2 mA.h/g of the first discharge capacity for LiNio.s.42OoaoAlo.0502） and cycling behavior （180.1 mA-h/g after 10 cycles for LiNio.85CooaoAlo.osO2） compared with 180.7 mA.h/g of the first discharge capacity and 157.7 mA.h/g of the tenth discharge capacity for LiNiO2, respectively. Differen- tial capacity versus voltage curves showed that the co-doped LiNio.95_xCoxmlo.osO2 had less intensity of the phase transitions than the pristine LiNiO2.

关键词： electrochemistry LiNi0.95-xCoxAl0.05O2 lithium-ion batteries co-doping cathode materials LiNiO2

Preparation and Properties of Epoxy Piezoelectric Vibration Reduction Composites

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Journal of Wuhan University of Technology(Materials Science) 2021年第1期36卷 44-49页

作者：汤重郝华 WAN Baoquan CAO Minghe YAO Zhonghua liu hanxing State Key Laboratory of Power Grid Environmental Protection Wuhan 430070China School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China

The epoxy resin (E-51) was used as polymer matrix,conductive carbon black (CB) as conductive filler,and PZT was used to prepare a composite by curing.The effects of PZT and CB content on the properties of PZT/ CB/ EP piezoelectric composite were studied.When the PZT content reaches 40 wt%,the optimized vibration attenuation properties of PZT/CB/EP materials could be achieved with a loss factor of 0.9 from room temperature to 60 ℃.With the increase of PZT content,the bending strength of PZT/CB/EP piezoelectric composite vibration reduction material firstly increased from 45 MPa to 65 MPa and then decreased to 38 MPa.At room temperature,the dielectric constant increased from 7 to 50,and the dielectric loss increased from 0.1 to 0.5.

关键词： epoxy resin PZT piezoelectric vibration attenuation composites vibration reduction property

Synthesis and Characterization of Layered Perovskite-type Organic-inorganic Hybrids(CnH2n+1NH3)2(CH3NH3)m-1PbmI3m+1(n=5-10,m=1,2)

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Journal of Wuhan University of Technology(Materials Science) 2017年第1期32卷 205-212页

作者：郭丽玲 ZHAO Dandan ZHAI Xiaoxue 甘小燕 liu hanxing School of Material Science and Engineering Wuhan University of TechnologyWuhan 430070China School of Automobile Wuhan University of TechnologyWuhan 430070China

Layered organic-inorganic hybrids（CnH2n＋1NH3）2（CH3NH3）m-1PbmI3m＋1 containing monolayer（m=1） and bilayer（m=2） perovsikte were synthesized by reactions in solution.The influences of the reactant ratio,solvent,reaction temperature,and reaction time on the structures of the products were investigated.The structures and the properties of the hybrids were characterized using X-ray diffraction（XRD）,scanning electron microscopy（SEM）,and ultraviolet and visible（UV） absorption spectroscopy.The XRD patterns and the SEM images demonstrate that the pure bilayer perovskite hybrids are obtained.The UV-vis spectra indicate that the number of the inorganic perovskite layer（m） has greater impact on the band gap than the number of the carbon atoms（n）.The band gap of bilayer hybrids（around 1.9 eV） is significantly less than that of monolayer hybrids（around 2.2 eV）.

关键词： layered Structure organic-inorganic perovskite-type hybrid band gap