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Intelligent Design of High Strength and High Conductivity Copper Alloys Using Machine Learning Assisted by Genetic Algor

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Computers, materials & Continua 2024年第4期79卷 1727-1755页

作者： Parth Khandelwal Harshit Indranil Manna metallurgical&materials engineering Department Indian Institute of TechnologyKharagpurWest Bengal721302India Computer Science&engineering Department Indian Institute of TechnologyKharagpurWest Bengal721302India Vice Chancellor Office Birla Institute of Technology(BIT)MesraRanchiJharkhand835215India

Metallic alloys for a given application are usually designed to achieve the desired properties by devising experimentsbased on experience, thermodynamic and kinetic principles, and various modeling and simulation ***, the influence of process parameters and material properties is often non-linear and non-colligative. Inrecent years, machine learning (ML) has emerged as a promising tool to dealwith the complex interrelation betweencomposition, properties, and process parameters to facilitate accelerated discovery and development of new alloysand functionalities. In this study, we adopt an ML-based approach, coupled with genetic algorithm (GA) principles,to design novel copper alloys for achieving seemingly contradictory targets of high strength and high electricalconductivity. Initially, we establish a correlation between the alloy composition (binary to multi-component) andthe target properties, namely, electrical conductivity and mechanical strength. Catboost, an ML model coupledwith GA, was used for this task. The accuracy of the model was above 93.5%. Next, for obtaining the optimizedcompositions the outputs fromthe initial model were refined by combining the concepts of data augmentation andPareto front. Finally, the ultimate objective of predicting the target composition that would deliver the desired rangeof properties was achieved by developing an advancedMLmodel through data segregation and data *** examine the reliability of this model, results were rigorously compared and verified using several independentdata reported in the literature. This comparison substantiates that the results predicted by our model regarding thevariation of conductivity and evolution ofmicrostructure and mechanical properties with composition are in goodagreement with the reports published in the literature.

关键词： Machine learning genetic algorithm solid-solution precipitation strengthening pareto front data augmentation

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Polypyride intercalation boosting the kinetics and stability of V3O7·H2O cathodes for aqueous zinc-ion batteries

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Journal of Energy Chemistry 2024年第10期97卷 361-370页

作者： Qingqing He Jie Bai Mengda Xue Yanxin Liao Huayu Wang Mujun Long Lingyun Chen Department of Applied Chemistry School of Chemistry and Chemical Engineering Chongqing University Laboratory of materials and Metallurgy College of Materials Science and Engineering Chongqing University

V3O7·H2O（VO） is a high capacity cathode material in the field of aqueous zinc ion batteries（AZIBs）,but it is limited by slow ion migration and low electrical *** this paper,polypyridine（PPyd） intercalated VO with nanoribbon structure was prepared by a simple in-situ pre-intercalation,which is noted *** total density of states（TDOS） shows that after the pre-intercalation of PPyd,an intermediate energy level appears between the valence band and conduction band,which provides a step that can effectively reduce the band gap and enhance the electron ***,the density functional theory（DFT） results found that Zn2+is more easily de-intercalated from the V-O skeleton,which proves that the embeddedness of PPyd improves the diffusion kinetics of Zn2+.Electrochemical studies have shown that VO-PPyd cathode materials exhibit excellent rate performance(high specific capacity of 465 and 192 mA h g-1at 0.2 and 10 A g-1,respectively) and long-term cycling performance（92.7%capacity retention rate after 5300 cycles）,due to their advantages in structure and *** importantly,the energy density of VO-PPyd//Zn at 581 and 5806 W kg-1is 375 and 247 W h kg-1,***-PPyd exhibits excellent electrochemical properties compared to previously reported vanadium based cathodes,which makes it highly competitive in the field of high-performance cathode materials of AZIBs.

关键词： Aqueous zinc ion batteries DFT calculation Electrical conductivity Ion migration Polypyridine V3O7·H2O

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Construction of electron rich Fe active sites by FeCu alloy anchoring on carbon nitride for photocatalytic nitrogen reduction

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Rare Metals 2024年第4期43卷 1570-1579页

作者： Gang Dong Cong Huang Fei-Yang Chen Xue-Qin Liu Zhen Li Xiao-Li Su Tao Zeng Yun-Xia Chen Yi-Huang Chen Yang Wang School of materials Science and engineering Jingdezhen Ceramic UniversityJingdezhen333403China Faculty of materials Science and Chemistry China University of GeosciencesWuhan430074China College of Chemistry and materials engineering Wenzhou UniversityWenzhou325035China

Given the clean and inexhaustible solar energy from solar light,photocatalytic ammonia synthesis is extremely ***,high electron-hole recombination rates and insufficient active sites severely limited N2 photoreaction ***,we designed and fabricated FeCu alloy nanoparticles anchored on carbon nitride nanosheets with excellent photocatalyt ic ammonia synthesis *** a coupler between Fe and carbon nitride,Cu promotes the separation of photogenerated charge carriers in carbon nitride under solar light irradiation,and renters the semiconductor a forceful electron donor for the Fe active *** accumulated electrons at Fe sites furtherly facilitated the adsorption and activation of the molecular ***,the uniform dispersed FeCu alloy nanoparticles were on carbon nitride nanosheets enhanced the stability of photocataly tic nitrogen reduction reaction,making the artificial photocataly tic ammonia synthesis more sustainable for *** work highlights that a direct electron transfer channel can be used to regulate the photochemical nitrogen fixation network.

关键词： Photocatalytic N_2 fixation Carbon nitride FeCu alloy Active sites Hydrogenation pathway

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Mechanical robust and self-healing flexible perovskite solar cells with efficiency exceeding 23%

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Science China Chemistry 2024年第8期67卷 2670-2678页

作者： Yaohua Wang Ruikun Cao Yuanyuan Meng Bin Han Ruijia Tian Xiaoyi Lu Zhenhua Song Shuncheng Yang Congda Lu Chang Liu Ziyi Ge College of Mechanical engineering Zhejiang University of TechnologyHangzhou 310014China Zhejiang Provincial engineering Research Center of Energy Optoelectronic materials and Devices Ningbo Institute of Materials TechnologyEngineeringChinese Academy of SciencesNingbo 315201China Center of materials Science and Optoelectronics engineering University of Chinese Academy of Sciences Beijing 100049China

Flexible perovskite solar cells(f-PSCs) have experienced rapid advancements due to the light-weight, flexibility, and solution processability of the perovskite materials, which prompted the power conversion efficiency(PCE) to 24.08%. However, f-PSCs still face challenges in terms of mechanical and environmental stability. This is primarily due to their inherent brittleness, the presence of residual tensile strain, and the high density of defects along the boundaries of perovskite grains. To this end, we carefully developed a cross-linkable elastomers 3-[(3-acrylamidopropyl)dimethylammonium] propanoate(ADP) with electrostatic dynamic bond, which could be in-situ cross-linked and coordinate with [Pb I6]4-to regulate the crystallization process of perovskite. The cross-linked elastomers attached to the perovskite grain boundaries could release the remaining tensile strains and mechanical stresses, leading to enhanced stability and flexibility of the f-PSCs. More importantly, the electrostatic interaction between positive and negative groups of cross-linked elastomers and hydrogen bond formation between N–H and C=O accelerate the cross-linking of ADP, endowing the flexible perovskite films with self-healing ability under mild treating conditions(60 °C for 30 min). As a result, the device achieves a remarkable PCE of 23.53%(certified 23.16%). Additionally, the device exhibits impressive mechanical sustainability and durability, retaining over 90% of initial PCE even after undergoing8,000 bending cycles.

关键词： Mechanical robust and self-healing flexible perovskite solar cells with efficiency exceeding 23

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Mechanism research progress on transition metal compound electrode materials for supercapacitors

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Rare Metals 2024年第9期43卷 4076-4098页

作者： Zhi-Hui Xu Xue-Lei Li Qing-Wen Li Kai Lv Jing-Shun Liu Xiu-Kun Hang Aruuhan Bayaguud School of materials Science and engineering Inner Mongolia University of Technology School of materials Science and engineering Tianjin University of Technology College of Chemistry and Chemical engineering Inner Mongolia University

Supercapacitors(SCs) have remarkable energy storage capabilities and have garnered considerable interest due to their superior power densities and ultra-long cycling characteristics. However, their comparatively low energy density limits their extensive application in large-scale commercial applications. Electrode materials directly affect the performance of SCs. Thus, the development of cutting-edge electrode materials and modification of their morphological and structural properties are vital for advancing the performance of SCs. Transition metal compounds have a high specific capacity and good cycling durability, making them the most promising electrode active materials for high-energy density SCs. Nevertheless,their inadequate conductivity, unfavorable ion diffusion rates, substantial volume expansion and phase transitions during charging and discharging are obstacles to their stable and efficient integration into SCs. To address these challenges, this study provides a comprehensive summary of the current advancements in transition metal nanomaterials as electrode materials for SCs, an overview of the current research status, and the prevailing ***, this study highlights synthetic techniques and management strategies for electrode materials derived from transition metal compounds, targeting the resolution of the aforementioned challenges. Finally, a concise discussion is provided on the future directions of SC development, with an emphasis on the utilization of transition metal compound electrode materials.

关键词： Electrodes

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Tough Polymeric Hydrogels Based on Amino Acid Derivative Mediated Dynamic Metal Coordination Bonds

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Chinese Journal of Polymer Science 2024年第10期42卷 1578-1588页

作者： Meng Li Meng-Yuan Zhang Wu-Xuan Lei Zhu-Ting Lv Qing-Hua Shang Zheng Zhao Jiang-Tao Li Yi-Long Cheng engineering Research Center of Energy Storage materials and Devices Ministry of Education School of Chemistry Xi'an Jiaotong University Polymer materials & engineering Department School of materials Science & engineering Chang'an University School of Electrical engineering Xi'an Jiaotong University Department of Nuclear Medicine the First Affiliated Hospital of China Xi'an Jiaotong University

Abstract The development of physically crosslinked hydrogels with excellent mechanical and sensing properties is of importance for expanding the practical applications of intelligent soft hydrogel ***,after copolymerization of hydroxyl-containing amino acid derivative N-acryloyl serine （ASer） with acrylamide （AM）,we introduce Zr4+through an immersion strategy to construct metal ion-toughened non-covalent crosslinked hydrogels （with tensile strength of up to 5.73 MPa）.It is found that the synergistic coordination of hydroxyl and carboxyl groups with Zr4+substantially increases the crosslinking density of the hydrogels,thereby imparting markedly superior mechanical properties compared to hydroxyl-free Zr4+-crosslinked hydrogels,such as N-acryloyl alanine （AAla） copolymerized with AM hydrogels （with tensile strength of 2.98 MPa）Through the adjustment of the composition of the copolymer and the density of coordination bonds,the mechanical properties of the hydrogels can be modulated over a wide ***,due to the introduction of metal ions and the dynamic nature of coordination bonds,the hydrogels also exhibit excellent sensing performance and good self-recovery properties,paving the way for the development of flexible electronic substrates with outstanding comprehensive performances.

关键词： Amino acid Flexible sensor Hydrogel Mechanical performance Metal coordination

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Stress relaxation properties of calcium silicate hydrate:a molecular dynamics study

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Journal of Zhejiang University-Science A(Applied Physics & engineering) 2024年第2期25卷 97-115页

作者： Zhicheng GENG Shengwen TANG Yang WANG Hubao A Zhen HE Kai WU Lei WANG State Key Laboratory of Water Resources engineering and Management Wuhan UniversityWuhan430072China Key Laboratory of Advanced Civil engineering materials of Ministry of Education School of Materials Science and EngineeringTongji UniversityShanghai200092China College of materials Science and engineering Xi’an University of Architecture and TechnologyXi’an710055China

The time-dependent viscoelastic response of cement-based materials to applied deformation is far from fully understood at the atomic *** silicate hydrate(C-S-H),the main hydration product of Portland cement,is responsible for the viscoelastic mechanism of cement-based *** this study,a molecular model of C-S-H was developed to explain the stress relaxation characteristics of C-S-H at different initial deformation states,Ca/Si ratios,temperatures,and water contents,which cannot be accessed *** stress relaxation of C-S-H occurs regardless of whether it is subjected to initial shear,tensile,or compressive deformation,and shows a heterogeneous *** plays a crucial role in the stress relaxation process.A large Ca/Si ratio and high temperature reduce the cohesion between the calcium-silicate layer and the interlayer region,and the viscosity of the interlayer region,thereby accelerating the stress relaxation of *** effect of the hydrogen bond network and the morphology of C-S-H on the evolution of the stress relaxation characteristics of C-S-H at different water contents was elucidated by nonaffine mean squared *** results shed light on the stress relaxation characteristics of C-S-H from a microscopic perspective,bridging the gap between the microscopic phenomena and the underlying atomic-level mechanisms.

关键词： Calcium silicate hydrate(C-S-H) Stress relaxation Ca/Si ratio Temperature Water content Atomic simulation

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Microstructure and damping properties of LPSO phase dominant Mg-Ni-Y and Mg-Zn-Ni-Y alloys

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Journal of Magnesium and Alloys 2024年第3期12卷 1131-1153页

作者： Ruopeng Lu Kai Jiao Nanting Li Hua Hou Jingfeng Wang Yuhong Zhao College of materials Science and engineering North University of ChinaTaiyuan 030051China College of materials Science and engineering Taiyuan University of TechnologyTaiyuan 030024China National engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China College of materials Science and engineering Chongqing UniversityChongqing 400044China

This work studied the microstructure,mechanical properties and damping properties of Mg_(95.34)Ni_(2)Y_(2.66) and Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)alloys *** difference in the evolution of the long-period stacked ordered(LPSO)phase in the two alloys during heat treatment was the *** morphology of the as-cast Mg_(95.34)Ni_(2)Y_(2.66)presented a disordered *** heat treatment at 773 K for 2 hours,the eutectic phase was integrated into the matrix,and the LPSO phase maintained the 18R *** Zn partially replaced Ni,the crystal grains became rounded in the cast alloy,and lamellar LPSO phases and more solid solution atoms were contained in the matrix after heat treatment of the Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)*** Zn and the heat treatment had a significant effect on *** dislocation internal friction peaks and grain boundary internal friction peaks were found after temperature-dependent damping of the Mg_(95.34)Ni_(2)Y_(2.66)and Mg_(95.34)Zn_(1)Ni_(1)Y_(2.66)*** heat treatment,the dislocation peak was significantly increased,especially in the alloy Mg_(95.34)Ni_(2)Y_(2).*** annealed Mg_(95.34)Ni_(2)Y_(2.66)alloy with a rod-shaped LPSO phase exhibited a good damping performance of 0.14 atε=10^(−3),which was due to the difference between the second phase and solid solution atom *** factors also affected the dynamic modulus of the *** results of this study will help in further development of high-damping magnesium alloys.

关键词： Mg-Ni-Y alloys Mg-Zn-Ni-Y alloys LPSO phase Heat treatment Microstructure Damping properties.

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Influence of crystal-transforming agent on the performance and mechanism ofα-high-strength gypsum prepared from FGD gypsum

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Particuology 2024年第4期87卷 37-45页

作者： Zhuoyue Xu Xiao Wang Biao Jin Dawang Zhang Hui Li College of materials Science and engineering Xi'an University of Architecture and TechnologyXi'an710055China Schoolof materials and Chemical engineering Henan University of Urban ConstructionPingdingshan46736China

This paper investigates the impact of flue gas desulfurization(FGD)gypsum's crystal modifier on the characteristics and microcosmic mechanism ofα-high strength *** results demonstrate that all three crystal modifiers can convert FGD gypsum toα-high-strength *** acid(CA)has the most significant influence onα-high-strength gypsum,and the preparedα-high-strength gypsum is short columnar,with an aspect ratio in the range of 1-3,and has a faster setting time,a larger specific surface area,and a smaller standard consistency,higher compressive strength,greater surface hardness,and smaller crystal particle *** initial setting time of theα-high-strength gypsum manufactured with CA crystal modifier was decreased by 36%compared to the blank sample,the final setting time was lowered by 37.5%,and the water consumption of the standard consistency was reduced by 8%.The maximum strength is 32 MPa after 2 h,the absolute dry compressive strength is up to 38 MPa,and the surface hardness is improved by 24.43%.

关键词： Flue gas desulfurization gypsum Crystal modifier Microscopic mechanism α-high-strength gypsum

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Weakly Polarized Organic Cation-Modified Hydrated Vanadium Oxides for High-Energy Efficiency Aqueous Zinc-Ion Batteries

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Nano-Micro Letters 2024年第7期16卷 169-186页

作者： Xiaoxiao Jia Chaofeng Liu Zhi Wang Di Huang Guozhong Cao Department of materials Science and engineering University of WashingtonSeattleWA 98195USA School of materials Science and engineering Tongji UniversityShanghai 201804People’s Republic of China

Vanadium oxides,par-ticularly hydrated forms like V_(2)O_(5)·nH_(2)O(VOH),stand out as promising cathode candidates for aqueous zinc ion batteries due to their adjustable layered structure,unique electronic characteristics,and high theoretical ***,challenges such as vanadium dissolution,sluggish Zn^(2+)diffusion kinetics,and low operating voltage still hinder their direct *** this study,we present a novel vanadium oxide([C_(6)H_(6)N(CH_(3))_(3)]_(1.08)V_(8)O_(20)·0.06H_(2)O,TMPA-VOH),developed by pre-inserting trimethylphenylammonium(TMPA+)cations into *** incorporation of weakly polarized organic cations capitalizes on both ionic pre-intercalation and molecular pre-intercalation effects,resulting in a phase and morphology transition,an expansion of the interlayer distance,extrusion of weakly bonded interlayer water,and a substantial increase in V^(4+)*** modifications synergistically reduce the electrostatic interactions between Zn^(2+)and the V-O lattice,enhancing structural stability and reaction kinetics during *** a result,TMPA-VOH achieves an elevated open circuit voltage and operation voltage,exhibits a large specific capacity(451 mAh g^(-1)at 0.1 A g^(-1))coupled with high energy efficiency(89%),the significantly-reduced battery polarization,and outstanding rate capability and cycling *** concept introduced in this study holds great promise for the development of high-performance oxide-based energy storage materials.

关键词： Zinc-ion battery Vanadium oxide V_(2)O_(5)·nH_(2)O Pre-intercalation Interlayer engineering

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