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Microstructures,corrosion behavior and mechanical properties of as-cast Mg-6Zn-2X(Fe/Cu/Ni)alloys for plugging tool applications 被引量:1
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作者 Baosheng Liu Jiali Wei +4 位作者 Shaohua Zhang Yuezhong Zhang Pengpeng Wu Daqing Fang Guorui Ma 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2024年第4期697-711,共15页
Mg-6Zn-2X(Fe/Cu/Ni)alloys were prepared through semi-continuous casting,with the aim of identifying a degradable magnesium(Mg)alloy suitable for use in fracturing balls.A comparative analysis was conducted to assess t... Mg-6Zn-2X(Fe/Cu/Ni)alloys were prepared through semi-continuous casting,with the aim of identifying a degradable magnesium(Mg)alloy suitable for use in fracturing balls.A comparative analysis was conducted to assess the impacts of adding Cu and Ni,which result in finer grains and the formation of galvanic corrosion sites.Scanner electronic microscopy examination revealed that precipitated phases concentrated at grain boundaries,forming a semi-continuous network structure that facilitated corrosion penetration in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Pitting corrosion was observed in Mg-6Zn-2Fe,while galvanic corrosion was identified as the primary mechanism in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Among the tests,the Mg-6Zn-2Ni alloy exhibited the highest corrosion rate(approximately 932.9 mm/a)due to its significant potential difference.Mechanical testing showed that Mg-6Zn-2Ni alloy possessed suitable ultimate compressive strength,making it a potential candidate material for degradable fracturing balls,effectively addressing the challenges of balancing strength and degradation rate in fracturing applications. 展开更多
关键词 magnesium alloys microstructure micro-galvanic corrosion mechanical properties
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Current and further trajectories in designing functional materials for solid oxide electrochemical cells:A review of other reviews 被引量:1
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作者 Stanislav Baratov Elena Filonova +6 位作者 Anastasiya Ivanova Muhammad Bilal Hanif Muneeb Irshad Muhammad Zubair Khan Martin Motola Sajid Rauf Dmitry Medvedev 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第7期302-331,共30页
Complex oxides are an important class of materials with enormous potential for electrochemical appli-cations.Depending on their composition and structure,such complex oxides can exhibit either a single conductivity(ox... Complex oxides are an important class of materials with enormous potential for electrochemical appli-cations.Depending on their composition and structure,such complex oxides can exhibit either a single conductivity(oxygen-ionic or protonic,or n-type,or p-type electronic)or a combination thereof gener-ating distinct dual-conducting or even triple-conducting materials.These properties enable their use as diverse functional materials for solid oxide fuel cells,solid oxide electrolysis cells,permeable membranes,and gas sensors.The literature review shows that the field of solid oxide materials and related electro-chemical cells has a significant level of research engagement,with over 8,000 publications published since 2020.The manual analysis of such a large volume of material is challenging.However,by examining the review articles,it is possible to identify key patterns,recent achievements,prospects,and remaining obstacles.To perform such an analysis,the present article provides,for the first time,a comprehensive summary of previous review publications that have been published since 2020,with a special focus on solid oxide materials and electrochemical systems.Thus,this study provides an important reference for researchers specializing in the fields of solid state ionics,high-temperature electrochemistry,and energyconversiontechnologies. 展开更多
关键词 SOFCS SOECs PCFCS ELECTROCHEMISTRY Energy conversion Hydrogen energy Carbon neutrality
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Fabrication and integration of photonic devices for phase-change memory and neuromorphic computing
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作者 Wen Zhou Xueyang Shen +2 位作者 Xiaolong Yang Jiangjing Wang Wei Zhang 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2024年第2期2-27,共26页
In the past decade,there has been tremendous progress in integrating chalcogenide phase-change materials(PCMs)on the silicon photonic platform for non-volatile memory to neuromorphic in-memory computing applications.I... In the past decade,there has been tremendous progress in integrating chalcogenide phase-change materials(PCMs)on the silicon photonic platform for non-volatile memory to neuromorphic in-memory computing applications.In particular,these non von Neumann computational elements and systems benefit from mass manufacturing of silicon photonic integrated circuits(PICs)on 8-inch wafers using a 130 nm complementary metal-oxide semiconductor line.Chip manufacturing based on deep-ultraviolet lithography and electron-beam lithography enables rapid prototyping of PICs,which can be integrated with high-quality PCMs based on the wafer-scale sputtering technique as a back-end-of-line process.In this article,we present an overview of recent advances in waveguide integrated PCM memory cells,functional devices,and neuromorphic systems,with an emphasis on fabrication and integration processes to attain state-of-the-art device performance.After a short overview of PCM based photonic devices,we discuss the materials properties of the functional layer as well as the progress on the light guiding layer,namely,the silicon and germanium waveguide platforms.Next,we discuss the cleanroom fabrication flow of waveguide devices integrated with thin films and nanowires,silicon waveguides and plasmonic microheaters for the electrothermal switching of PCMs and mixed-mode operation.Finally,the fabrication of photonic and photonic–electronic neuromorphic computing systems is reviewed.These systems consist of arrays of PCM memory elements for associative learning,matrix-vector multiplication,and pattern recognition.With large-scale integration,the neuromorphic photonic computing paradigm holds the promise to outperform digital electronic accelerators by taking the advantages of ultra-high bandwidth,high speed,and energy-efficient operation in running machine learning algorithms. 展开更多
关键词 nanofabrication silicon photonics phase-change materials non-volatile photonic memory neuromorphic photonic computing
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“Blocking and rebalance”mechanism-guided design strategies of bimetallic doped 2D a-phosphorus carbide as efficient catalysts for N_(2) electroreduction
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作者 Cheng He Jianglong Ma +1 位作者 Shen Xi Wenxue Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第10期68-78,I0003,共12页
Compared to single atom catalysts(SACs),the introduction of dual atom catalysts(DACs)has a significantly positive effect on improving the efficiency in the electrocatalytic nitrogen reduction reaction(NRR)which provid... Compared to single atom catalysts(SACs),the introduction of dual atom catalysts(DACs)has a significantly positive effect on improving the efficiency in the electrocatalytic nitrogen reduction reaction(NRR)which provides an environmental alternative to the Haber-Bosch process.However,the research on the mechanism and strategy of designing bimetallic combinations for better performance is still in its early stages.Herein,based on"blocking and rebalance"mechanism,45 combinations of bimetallic pair dopedα-phosphorus carbide(TM_(A)TM_(B)@PC)are investigated as efficient NRR catalysts through density functional theory and machine learning method.After a multi-step screening,the combinations of TiV,TiFe,MnMo,and FeW exhibit highly efficient catalytic performance with significantly lower limiting potentials(-0.17,-0.18,-0.14,and-0.30 V,respectively).Excitingly,the limiting potential for CrMo and CrW combinations is 0 V,which are considered to be extremely suitable for the NRR process.The mechanism of"blocking and rebalance"is revealed by the exploration of charge transfer for phosphorus atoms in electron blocking areas.Moreover,the descriptorφis proposed with machine learning,which provides design strategies and accurate prediction for finding efficient DACs.This work not only offers promising catalysts TM_(A)TM_(B)@PC for NRR process but also provides design strategies by presenting the descriptorφ. 展开更多
关键词 DACs Nitrogen reduction reaction 2D a-phosphorus carbide Inherent attributes Machine learning
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“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction
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作者 Cheng He Shiqi Yan Wenxue Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第9期437-447,共11页
Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental... Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: Si-Fe@NG (U_(L) = –0.14 V), Si-Co@NG (U_(L)= –0.15 V), Si-Mo@BP1 (U_(L) = 0 V), and Si-Re@BP1 (U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and Si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and Si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts. 展开更多
关键词 "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory
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Enhancing the Photosensitivity of Hypocrellin A by Perylene Diimide Metallacage‑Based Host–Guest Complexation for Photodynamic Therapy
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作者 Rongrong Li Tianfeng Yang +7 位作者 Xiuhong Peng Qian Feng Yali Hou Jiao Zhu Dake Chu Xianglong Duan Yanming Zhang Mingming Zhang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第11期71-87,共17页
The development of supramolecular hosts which can efficiently encapsulate photosensitizers to improve the photodynamic efficacy holds great promise for cancer therapy.Here,we report two perylene diimide-based metallac... The development of supramolecular hosts which can efficiently encapsulate photosensitizers to improve the photodynamic efficacy holds great promise for cancer therapy.Here,we report two perylene diimide-based metallacages that can form stable host–guest complexes with planar conjugated molecules including polycyclic aromatic hydrocarbons and photosensitizers(hypocrellin A).Such host–guest complexation not only prevents the aggregation of photosensitizers in aqueous environments,but also offers fluorescence resonance energy transfer(FRET)from the metallacage to the photosensitizers to further improve the singlet oxygen generation(Φ_(Δ)=0.66).The complexes are further assembled with amphiphilic polymers,forming nanoparticles with improved stability for anticancer study.Both in vitro and in vivo studies indicate that the nanoparticles display excellent anticancer activities upon light irradiation,showing great potential for cancer photodynamic therapy.This study provides a straightforward and effective approach for enhancing the photosensitivity of conventional photosensitizers via host–guest complexation-based FRET,which will open a new avenue for host–guest chemistry-based supramolecular theranostics. 展开更多
关键词 Metallacages Host-guest interactions Fluorescence resonance energy transfer Singlet oxygen Photodynamic therapy
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Tailoring the texture and mechanical properties of 3%Y_(2)O_(3)p/ZGK200 composites fabricated by unidirectional and cross rolling followed by annealing
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作者 Xihai Li Hong Yan +1 位作者 Zhiwei Shan Rongshi Chen 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第4期1479-1495,共17页
3%Y_(2)O_(3)p/ZGK200 composites were subjected to unidirectional rolling(UR)and cross rolling(CR)at 400℃and 350℃followed by annealing at 300℃for 1 h.The microstructure,texture and mechanical properties of rolled an... 3%Y_(2)O_(3)p/ZGK200 composites were subjected to unidirectional rolling(UR)and cross rolling(CR)at 400℃and 350℃followed by annealing at 300℃for 1 h.The microstructure,texture and mechanical properties of rolled and annealed composites were systematically studied.The rolled composites exhibited a heterogeneous microstructure,consisting of deformed grains elongated along rolling direction(RD)and Y_(2)O_(3)particles bands distributed along RD.After annealing,static recrystallization(SRX)occurred and most deformed grains transformed into equiaxed grains.A non-basal texture with two strong T-texture components was obtained after UR while a non-basal elliptical/circle texture with circle multi-peaks was obtained after CR,indicating that rolling path had great influences on texture of the composites.After annealing process,R-texture component disappeared or weakened,as results,a non-basal texture with double peaks tilting from normal direction(ND)to transverse direction(TD)and a more random non-basal texture with circle multi-peaks were obtained for UR and CR composites,respectively.The yield strength of rolled composites after UR showed obvious anisotropy along RD and TD while a low anisotropic yield strength was obtained after CR.Some Y_(2)O_(3)particles broke during rolling.The fracture of the composites was attributed to the existence of Y_(2)O_(3)clusters and interfacial debonding between particles and matrix during tension,as a result,the ductility was not as superior as matrix alloy. 展开更多
关键词 Magnesium matrix composites Unidirectional rolling Cross rolling TEXTURE Mechanical properties
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Selection of Negative Charged Acidic Polar Additives to Regulate Electric Double Layer for Stable Zinc Ion Battery
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作者 Xing Fan Lina Chen +6 位作者 Yongjing Wang Xieyu Xu Xingxing Jiao Peng Zhou Yangyang Liu Zhongxiao Song Jiang Zhou 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第12期342-356,共15页
Zinc-ion batteries are promising for large-scale electrochemical energy storage systems,which still suffer from interfacial issues,e.g.,hydrogen evolution side reaction(HER),self-corrosion,and uncontrollable dendritic... Zinc-ion batteries are promising for large-scale electrochemical energy storage systems,which still suffer from interfacial issues,e.g.,hydrogen evolution side reaction(HER),self-corrosion,and uncontrollable dendritic Zn electrodeposition.Although the regulation of electric double layer(EDL)has been verified for interfacial issues,the principle to select the additive as the regulator is still misted.Here,several typical amino acids with different characteristics were examined to reveal the interfacial behaviors in regulated EDL on the Zn anode.Negative charged acidic polarity(NCAP)has been unveiled as the guideline for selecting additive to reconstruct EDL with an inner zincophilic H_(2)O-poor layer and to replace H_(2)O molecules of hydrated Zn^(2+)with NCAP glutamate.Taking the synergistic effects of EDL regulation,the uncontrollable interface is significantly stabilized from the suppressed HER and anti-self-corrosion with uniform electrodeposition.Consequently,by adding NCAP glutamate,a high average Coulombic efficiency of 99.83%of Zn metal is achieved in Zn|Cu asymmetrical cell for over 2000 cycles,and NH4V4O10|Zn full cell exhibits a high-capacity retention of 82.1%after 3000 cycles at 2 A g^(-1).Recapitulating,the NCAP principle posted here can quicken the design of trailblazing electrolyte additives for aqueous Zn-based electrochemical energy storage systems. 展开更多
关键词 Aqueous Zn-ion batteries Zn metal anode Negative charged acidic polar additives Electric double-layer regulation
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Cooperative structure of Li/Ni mixing and stacking faults for achieving high-capacity Co-free Li-rich oxides
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作者 Zhen Wu Yu-Han Zhang +9 位作者 Hao Wang Zewen Liu Xudong Zhang Xin Dai Kunyang Zou Xiaoming Lou Xuechen Hu Lijing Ma Yan Liu Yongning Liu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期315-324,I0007,共11页
Co-free Li-rich layered oxides(LLOs)are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electroche... Co-free Li-rich layered oxides(LLOs)are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electrochemical activity,leading to diminished capacity and voltage performance.Herein,we introduce a Co-free LLO,Li_(1.167)Ni_(0.222)Mn_(0.611)O_(2)(Cf-L1),which features a cooperative structure of Li/Ni mixing and stacking faults.This structure regulates the crystal and electronic structures,resulting in a higher discharge capacity of 300.6 mA h g^(-1)and enhanced rate capability compared to the typical Co-free LLO,Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)(Cf-Ls).Density functional theory(DFT)indicates that Li/Ni mixing in LLOs leads to increased Li-O-Li configurations and higher anionic redox activities,while stacking faults further optimize the electronic interactions of transition metal(TM)3d and non-bonding O 2p orbitals.Moreover,stacking faults accommodate lattice strain,improving electrochemical reversibility during charge/discharge cycles,as demonstrated by the in situ XRD of Cf-L1 showing less lattice evolution than Cf-Ls.This study offers a structured approach to developing Co-free LLOs with enhanced capacity,voltage,rate capability,and cyclability,significantly impacting the advancement of the next-generation Li-ion batteries. 展开更多
关键词 Co-free Li-rich oxides Li/Ni mixing Stacking faults Electronic structure
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Electro-chemo-mechanical design of polymer matrix in composited LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2) cathode endows solid-state batteries with superior performance
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作者 Haolong Jiang Xieyu Xu +15 位作者 Qingpeng Guo Hui Wang Jiayi Zheng Yuhao Zhu Huize Jiang Olesya O.Kapitanova Valentyn S.Volkov Jialin Wang Yaqi Chen Yongjing Wang Yu Han Chunman Zheng Kai Xie Shizhao Xiong Yangyang Liu Xingxing Jiao 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第3期277-282,I0009,共7页
Nickel-rich LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811) cathode material has been widely concerned due to its high voltage,high specific capacity and excellent rate performance,which is considered as one of the most promi... Nickel-rich LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811) cathode material has been widely concerned due to its high voltage,high specific capacity and excellent rate performance,which is considered as one of the most promising cathode materials for the next generation of high-energy-density solid-state lithium batteries.However,serious electro-chemo-mechanical degradation of Nickel-rich cathode during cycling,especially at a high voltage(over 4.5 V),constrains their large-scale application.Here,using the multiphysical simulation,highly-conductive polymer matrix with spontaneous stress-buffering effect was uncovered theoretically for reinforcing the electrochemical performance of composited NCM81 1 cathode through the visualization of uniform concentration distribution of Li-ion coupled with improved stress field inside NCM811 cathode.Thereupon,polyacrylonitrile(PAN) and soft polyvinylidene fluoride(PVDF) were selected as the polymer matrix to fabricate the composited NCM811 cathode(PVDFPAN@NCM811) for improving the electrochemical performance of the solid-state NMC811|Li full cells,which can maintain high capacity over 146.2 mA h g^(-1)after 200 cycles at a high voltage of 4.5 V.Suggestively,designing a multifunctional polymer matrix with high ionic conductivity and mechanical property can buffer the stress and maintain the integrity of the structure,which can be regarded as the door-opening avenue to realize the high electrochemical performance of Ni-rich cathode for solidstate batteries. 展开更多
关键词 Ni-rich cathode Solid-state batteries Interfacial modification in electro-chemo-mechanics Multi-physical simulation
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Formability,microstructure evolution and mechanical properties of wire arc additively manufactured AZ80M magnesium alloy using gas tungsten arc welding 被引量:13
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作者 Yangyang Guo Gaofeng Quan +3 位作者 Yinglong Jiang Lingbao Ren Lingling Fan Houhong Pan 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2021年第1期192-201,共10页
Wire arc additive manufacturing(WAAM)technology has been used to fabricate the multi-layer single-pass deposited wall of AZ80M magnesium(Mg)alloy by gas tungsten arc welding.The formability,thermal cycles,microstructu... Wire arc additive manufacturing(WAAM)technology has been used to fabricate the multi-layer single-pass deposited wall of AZ80M magnesium(Mg)alloy by gas tungsten arc welding.The formability,thermal cycles,microstructural evolution and mechanical properties of the WAAM AZ80M Mg alloy were investigated.The results show that there was significant difference in the temperature variation and the geometries between the original several layers and the subsequent deposited layers.Owing to the arc energy input,the interpass temperature rised rapidly and then stabilized at 150℃.As a result,the width of the deposited wall increased and then kept stable.There were obvious differences in the microstructure of the WAAM AZ80M Mg alloy among the top zone,intermediate zone and bottom zone of deposited wall.During the arc deposition process,theβphase of the WAAM AZ80M Mg alloy redissolved due to the cyclic heat accumulation,and then precipitated in the grain boundary.The cyclic heat accumulation also led to weakening of dendrite segregation.From the substrate to the top zone,the hardness of the deposited wall decreased gradually,and the intermediate zone which was the main body of deposited wall had relatively uniform hardness.The tensile properties of the WAAM AZ80M Mg alloy were different between the vertical direction and the horizontal direction.And the maximum ultimate tensile strength of the WAAM AZ80M Mg alloy was 308 MPa which was close to that of the as-extruded AZ80M Mg alloy. 展开更多
关键词 Wire arc additive manufacturing Magnesium alloy Thermal cycles Microstructure Mechanical properties
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In situ scanning electron microscopy observation of deformation and fracture behavior of Ti-3Zr-2Sn-3Mo-25Nb alloy 被引量:9
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作者 Ma, Xiqun Yu, Zhentao +2 位作者 Han, Yong Song, Xiping Sun, Qiaoyan 《Rare Metals》 SCIE EI CAS CSCD 2012年第4期318-322,共5页
The plastic deformation and fracture processes of Ti-3Zr-2Sn-3Mo-25Nb alloy for surgical implants were directly observed by in situ scanning electron microscopy(SEM).The effect of phase transformations on deformation-... The plastic deformation and fracture processes of Ti-3Zr-2Sn-3Mo-25Nb alloy for surgical implants were directly observed by in situ scanning electron microscopy(SEM).The effect of phase transformations on deformation-induced martensitic transformation accompanying the cyclic tensile fracture processes was investigated.The results reveal that the metastable alpha martensites(α″) promotes deformation-induced martensitic transformation to ductile fracture,whereas the omega(ω) and alpha(α) phases drastically prevent slip dislocation and deformation-induced martensitic transformation to brittle fracture. 展开更多
关键词 titanium alloys metastable phases martensitic phase transformation DEFORMATION
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Optoelectronic Synapses Based on MXene/Violet Phosphorus van der Waals Heterojunctions for Visual‑Olfactory Crossmodal Perception 被引量:1
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作者 Hailong Ma Huajing Fang +3 位作者 Xinxing Xie Yanming Liu He Tian Yang Chai 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第6期38-52,共15页
The crossmodal interaction of different senses,which is an important basis for learning and memory in the human brain,is highly desired to be mimicked at the device level for developing neuromorphic crossmodal percept... The crossmodal interaction of different senses,which is an important basis for learning and memory in the human brain,is highly desired to be mimicked at the device level for developing neuromorphic crossmodal perception,but related researches are scarce.Here,we demonstrate an optoelectronic synapse for vision-olfactory crossmodal perception based on MXene/violet phosphorus(VP)van der Waals heterojunctions.Benefiting from the efficient separation and transport of photogenerated carriers facilitated by conductive MXene,the photoelectric responsivity of VP is dramatically enhanced by 7 orders of magnitude,reaching up to 7.7 A W^(−1).Excited by ultraviolet light,multiple synaptic functions,including excitatory postsynaptic currents,pairedpulse facilitation,short/long-term plasticity and“learning-experience”behavior,were demonstrated with a low power consumption.Furthermore,the proposed optoelectronic synapse exhibits distinct synaptic behaviors in different gas environments,enabling it to simulate the interaction of visual and olfactory information for crossmodal perception.This work demonstrates the great potential of VP in optoelectronics and provides a promising platform for applications such as virtual reality and neurorobotics. 展开更多
关键词 Violet phosphorus MXene Van der Waals heterojunctions Optoelectronic synapses Crossmodal perception
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Building up a general selection strategy and catalytic performance prediction expressions of heteronuclear double-atom catalysts for N_(2)reduction
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作者 Yibo Wu Cheng He Wenxue Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第7期375-386,I0009,共13页
The severe environmental problems and the demand for energy urgently require electrocatalysis to replace Haber-Bosch for the nitrogen reduction reaction(NRR).The descriptors and important properties of single-atom and... The severe environmental problems and the demand for energy urgently require electrocatalysis to replace Haber-Bosch for the nitrogen reduction reaction(NRR).The descriptors and important properties of single-atom and homonuclear double-atom catalysts have been preliminarily explored,but the relationship between the inherent properties and catalytic activity of heteronuclear double-atom catalysts with better performance remains unclear.Therefore,it is very significant to explore the prediction expressions of catalytic activity of heteronuclear double-atom catalysts based on their inherent properties and find the rule for selecting catalytic centers.Herein,by summarizing the free energy for the key steps of NRR on 55 catalysts calculated through the first-principle,the expressions of predicting the free energy and the corresponding descriptors are deduced by the machine learning,and the strategy for selecting the appropriate catalytic center is proposed.The selection strategy for the central atom of heteronuclear double-atom catalysts is that the atomic number of central B atom should be between group VB and VIIIB,and the electron difference between central A atom and B atom should be large enough,and the selectivity of NRR or hydrogen evolution reaction(HER)could be calculated through the prediction formula.Moreover,five catalysts are screened to have low limiting potential and excellent selectivity,and are further analyzed by electron transfer.This work explores the relationship between the inherent properties of heteronuclear double-atom catalysts and the catalytic activity,and puts forward the rules for selecting the heteronuclear double-atom catalytic center,which has guiding significance for the experiment. 展开更多
关键词 Heteronuclear double-atom catalyst Nitrogen reduction reaction Density functional theory Prediction expression Selection strategy
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Design of novel transition-metal-doped C_(4)N_(4) as highly effective electrocatalysts for nitrogen fixation with a new intrinsic descriptor
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作者 Cheng He Jianglong Ma +1 位作者 Yibo Wu Wenxue Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第9期131-139,共9页
Electrocatalytic nitrogen reduction reaction(NRR) is an efficient and green way to produce ammonia,which offers an alternative option to the conventional Haber-Bosch process.Unfortunately,the large-scale industrial ap... Electrocatalytic nitrogen reduction reaction(NRR) is an efficient and green way to produce ammonia,which offers an alternative option to the conventional Haber-Bosch process.Unfortunately,the large-scale industrial application of NRR processes is still hindered by poor Faraday efficiency and high overpotential,which need to be overcome urgently.Herein,combined with density functional theory and particle swarm optimization algorithm for the nitrogen carbide monolayer structural search(C_mN_(8-m),m=1-7),the surprising discovery is that single transition metal-atom-doped C_(4)N_(4) monolayers(TM@C_(4)N_(4)) could effectively accelerate nitrogen reduction reaction.TM@C_(4)N_(4)(TM=29 transition metals) as single-atom catalysts are evaluated via traditional multi-step screening method,and their structures,NRR activity,selectivity and solvation effect are investigated to evaluate their NRR performance,Through the screening steps,W@C_(4)N_(4) possesses the highest activity for NRR with a very low limiting potential of-0.29 V.Moreover,an intrinsic descriptor φ is proposed with machine learning,which shortens the screening process and provides a new idea for finding efficient SACs.This work not only offers promising catalysts W@C_(4)N_(4) for NRR process but also offers a new intrinsic and universal descriptor φ. 展开更多
关键词 SACs Nitrogen reduction reaction C_(4)N_(4) Intrinsic descriptor Machine learning
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Minimizing pest aluminum in magnesium for the production of high-purity titanium
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作者 Bo Yang Rui Zheng +2 位作者 Ge Wu Zhi-Min Chang Zhi-Wei Shan 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第11期4189-4196,共8页
It is practically difficult to find titanium sponges with low and stable aluminum impurities on the market even though it is the precondition to prepare high-purity titanium. Analysis indicates that almost all the alu... It is practically difficult to find titanium sponges with low and stable aluminum impurities on the market even though it is the precondition to prepare high-purity titanium. Analysis indicates that almost all the aluminum impurities in the titanium sponge are inherited from the magnesium used to reduce titanium tetrachloride. However, it remains elusive for decades why magnesium produced through the silicothermic reduction method contains a high content of aluminum impurities with large fluctuations. By recourse to thermodynamic calculations and comparative experiments, we demonstrate that fluorite, a material used as a catalyst in the silicothermic reduction method to produce magnesium, is the chief culprit for the pest aluminum and propose a mechanism to rationalize the observed phenomena. Our findings indicate that one practical way to produce qualified magnesium for the production of high-purity titanium is to abandon fluorite during the production of magnesium with the silicothermic reduction method. 展开更多
关键词 High-purity titanium Titanium sponge MAGNESIUM Aluminum impurity Silicothermic reduction
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Effect of yttrium and calcium additions on electrochemical behaviors and discharge performance of AZ80 anodes for Mg-air battery 被引量:4
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作者 Yu-wen-xi ZHANG Lu HAN +4 位作者 Lin-bao REN Ling-ling FAN Yang-yang GUO Ming-yang ZHOU Gao-feng QUAN 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2022年第8期2510-2526,共17页
The effects of yttrium(Y)and yttrium+calcium(Y+Ca)additions on the electrochemical properties and discharge performance of the as-extruded Mg−8Al−0.5Zn−0.2Mn(AZ80)anodes for Mg−air batteries were investigated.The resu... The effects of yttrium(Y)and yttrium+calcium(Y+Ca)additions on the electrochemical properties and discharge performance of the as-extruded Mg−8Al−0.5Zn−0.2Mn(AZ80)anodes for Mg−air batteries were investigated.The results show that the addition of 0.2 wt.%Y increased the corrosion resistance and discharge activity of AZ80 anode.This was attributed to the fine and sphericalβ-Mg_17)Al_(12) phases dispersing evenly in AZ80+0.2Y alloy,which suppressed the localized corrosion and severe“chunk effect”,and facilitated the rapid activation ofα-Mg.Combinative addition of 0.2 wt.%Y and 0.15 wt.%Ca generated grain refinement and a reduction of theβ-Mg_17)Al_(12) phase,resulting in a further enhancement in discharge voltage.However,the incorporation of Ca in Mg_17)Al_(12) and Al_(2)Y compounds compromised the corrosion resistance and anodic efficiency of AZ80+0.2Y+0.15Ca anode.Consequently,AZ80+0.2Y anode exhibited excellent overall discharge performance,with the peak discharge capacity and anodic efficiency of 1525 mA·h·g^(−1) and 67%at 80 mA/cm^(2),13%and 14%higher than those of AZ80 anode,respectively. 展开更多
关键词 Mg-air battery Mg-Al-Zn anode discharge performance electrochemical behavior
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Reinforced interface endows the lithium anode with stable cycle at high-temperature of 80℃
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作者 Yuhao Zhu Xieyu Xu +13 位作者 Qingpeng Guo Yu Han Haolong Jiang Huize Jiang Hui Wang Pavel V.Evdokimov Olesya O.Kapitanova Valentyn S.Volkov Yongjing Wang Shizhao Xiong Chunman Zheng Kai Xie Xingxing Jiao Yangyang Liu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第3期325-332,I0010,共9页
Embracing ultrahigh theoretical capacity of 3860 mA h g^(-1)and the lowest reduction potential of-3.04 V(versus standard hydrogen electrode),lithium(Li) is considered as the "holy grail" material for pursuin... Embracing ultrahigh theoretical capacity of 3860 mA h g^(-1)and the lowest reduction potential of-3.04 V(versus standard hydrogen electrode),lithium(Li) is considered as the "holy grail" material for pursuing higher energy density,of which application has been challenged due to the unstable interface caused by the non-uniform electrodeposition as well as high chemical activity.Operating at higher temperature can be recommended to uniform electrodeposition of Li metal.Nevertheless,the intrinsic side-reaction between Li metal anode and electrolyte is inevitably aggravated and thus fosters the failure of Li metal anode rapidly with uneven electrodeposition.Here,a kind of temperature-tolerated ionic liquid(1-methyl-3-ethylimidazole bis(fluorosulfo nyl)imide/lithium bis(trifluoromethylsulfo nyl)imide,EF/LT)based electrolyte that matrixed with poly(vinylidene fluoride-hexafluoropropylene) was designed to maintain the interfacial stabilization of Li metal due to the weak interfacial reaction and uniform electrodeposition at high temperature of 80℃.It is the matter that the 660-h cycle with lower polarization is achieved with EF/LT-based electrolyte at temperature of 80 ℃ and the full cell embraces outstanding cyclic performance,without capacity fading within 100 cycles.Delighting,a door for practical application of Li metal anode for higher energy density as the carbon neutrality progresses in the blooming human society has been opened gradually. 展开更多
关键词 Lithium metal anode Uniform electrodeposition High-temperature operation Temperature-tolerated electrolyte Ionic liquid
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Effect of thermal residual stresses on yielding behavior under tensile or compressive loading of short fiber reinforced metal matrix composite 被引量:2
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作者 丁向东 连建设 +1 位作者 江中浩 孙军 《中国有色金属学会会刊:英文版》 CSCD 2001年第4期503-508,共6页
Using large strain two dimension axisymmetric elasto plastic finite element method and the modified law of mixture, the effects of thermal residual stresses on the yielding behavior of short fiber reinforced metal mat... Using large strain two dimension axisymmetric elasto plastic finite element method and the modified law of mixture, the effects of thermal residual stresses on the yielding behavior of short fiber reinforced metal matrix composite and their dependencies on the material structure parameters (fiber volume fraction, fiber aspect ratio and fiber end distance) were studied. It is demonstrated that the stress strain partition parameter can be used to describe the stress transfer from the matrix to the fiber. The variation of the second derivation of the stress strain partition parameter can be used to determine the elastic modulus, the proportion limit, the initial and final yield strengths. In the presence of thermal residual stress, these yielding properties are asymmetric and are influenced differently by the material structure parameters under tensile and compressive loadings. 展开更多
关键词 metal matrix composite thermal residual stress FEM yielding behavior
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Rational design of porous carbon allotropes as anchoring materials for lithium sulfur batteries 被引量:1
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作者 Tongtong Li Cheng He Wenxue Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第1期121-129,I0005,共10页
The shuttle effect seriously impedes the development and practical application of lithium sulfur(Li-S)batteries.It is still a long-term challenge to find effective anchoring materials to hinder the shuttle effect of L... The shuttle effect seriously impedes the development and practical application of lithium sulfur(Li-S)batteries.It is still a long-term challenge to find effective anchoring materials to hinder the shuttle effect of Li-S batteries.Using carbon allotrope as anchoring materials is an effective strategy to alleviate the shuttling effect.However,the influence factors of carbon allotrope on the adsorption performance of LIPSS at the atomic level are not clear,which limits the application of carbon allotrope in Li-S batteries.Herein,using first-principles simulations,a systematical calculation of carbon allotropes with various ring size(6 ≤S≤16) and shape is conducted to understand the adsorption mechanism.The results show that the T-G monolayers with suitable ring structure and high charge transfer can significantly enhance the interaction between the monolayer and LiPSs,allowing them to have high capacity and high coulombic efficiency.Further diffusion studies show that LiPSs on the T-G monolayer have the low diffusion barriers,which ensures the charging and discharging rate of batteries.Our studies could provide material design principles of carbon allotrope monolayers used as anchoring materials of the high performance Li-S batteries. 展开更多
关键词 Lithium-sulfur battery Anchoring material Shuttle effect Density functional theory
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