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Research and modeling on correlation among microstructure,yield strength and process of bainite/martensite steel 被引量:1
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作者 Jia-jia Qiu Min Zhang +2 位作者 Gu-hui Gao Zhun-li Tan Bing-zhe Bai 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2020年第7期834-841,共8页
The contributions of different strengthening mechanisms to yield strength of bainite/martensite multiphase rail steel with different finish cooling temperatures in the controlled cooling process were quantitatively in... The contributions of different strengthening mechanisms to yield strength of bainite/martensite multiphase rail steel with different finish cooling temperatures in the controlled cooling process were quantitatively investigated.Dislocation density and substructure size of the rail steel were measured by scanning electron microscopy,electron backscatter diffraction and X-ray diffraction.The results show that the dislocation density increases with the decrease in block width in rail steel.Based on the correlation among dislocation density,block width and yield strength,a physical model was proposed to predict the yield strength of rail steel.The variation of block width and dislocation density in different positions of rail head microstructure was integrated with temperature field simulation.Dislocation density and block width reveal significant correlations with the finish cooling temperature. 展开更多
关键词 Bainite/martensite rail steel Temperature field simulation Controlled cooling process Yield strength Dislocation density
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Anti-oxidation behavior of chemical vapor reaction SiC coatings on different carbon materials at high temperatures 被引量:12
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作者 杨鑫 黄启忠 +4 位作者 邹艳红 常新 苏哲安 张明瑜 谢志勇 《中国有色金属学会会刊:英文版》 EI CSCD 2009年第5期1044-1050,共7页
To protect carbon materials from oxidation,SiC coatings were prepared on carbon/carbon(C/C)composites and graphite by chemical vapor reaction.SEM and XRD analyses show that the coatings obtained are composed of SiC gr... To protect carbon materials from oxidation,SiC coatings were prepared on carbon/carbon(C/C)composites and graphite by chemical vapor reaction.SEM and XRD analyses show that the coatings obtained are composed of SiC grains and micro-crystals. The influence of different carbon substrates on oxidation behavior of coated samples was investigated,and then their oxidation mechanisms were studied.Oxidation test shows that the SiC coated graphite has a better oxidation resistance than SiC coated C/C composites at high temperatures(1 623 K and 1 823 K).In the oxidation process,the oxidation curves of SiC coated C/C composites are linear,while those of SiC coated graphite follow a quasi-parabolic manner.The oxidation mechanism of the former is controlled by chemical reaction while the latter is controlled by oxygen diffusion based on the experimental results.The variation of oxidation behavior and mechanism of SiC coatings on two kinds of carbon substrates are primarily contributed to their structure differences. 展开更多
关键词 SIC涂层 抗氧化性能 化学气相反应 反应行为 碳材料 炭/炭复合材料 高温 碳化硅涂层
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Carbon Reduction Programs and Key Technologies in Global Steel Industry 被引量:7
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作者 Jian-xun FU Guo-hao TANG +1 位作者 Ren-jie ZHAO Weng-sing HWANG 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2014年第3期275-281,共7页
Greenhouse gases, particularly the carbon dioxide, cause global warming and extreme weather, which has become a serious threat to human beings. The steel industry creates enormous amounts of carbon emission and has tr... Greenhouse gases, particularly the carbon dioxide, cause global warming and extreme weather, which has become a serious threat to human beings. The steel industry creates enormous amounts of carbon emission and has tremendous potential in carbon reduction. Considering the consistently increasing demand of iron and steel, to obtain significant carbon reduction by reducing the steel production is not practical, thus the development and implementa- tion of carbon reduction programs and technologies is important for the steel industry. Despite the significant poten- tial of carbon reduction in the steel industry, ironmaking and steelmaking processes are complex. Therefore, resear- ches and developments for the carbon reduction must focus on key processes. Here, key processes and technologies adopted in ULCOS program in EU, COURSE 50 program in Japan, POSCO program in South Korea, AISI pro- grams in US and other carbon reduction programs are summarized and evaluated, and feasible suggestions for carbon reduction in developing countries are presented. If effective measures can be referred to and taken in developing coun- tries, global carbon emission can be greatly reduced. 展开更多
关键词 steel industry C02 carbon reduction program carbon reduction technology
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Influence of Preparation Technology on the Structure and Phase Composition of MoSi_2-Mo_5Si_3 /SiC Multi-coating for Carbon/Carbon Composites 被引量:5
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作者 Xin Yang Yanhong Zou +4 位作者 Qizhong Huang Zhean Su Mingyu Zhang Xin Chang Zhiyong Xie 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2010年第2期106-112,共7页
Oxidation protective MoSi2-MosSi3/SiC multi-coatings for carbon/carbon composites were prepared by chemical vapor reaction and slurry-sintering method. The influence of preparation technology on the structure and phas... Oxidation protective MoSi2-MosSi3/SiC multi-coatings for carbon/carbon composites were prepared by chemical vapor reaction and slurry-sintering method. The influence of preparation technology on the structure and phase composition of the coating was investigated by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD) analyses, and then their relationship was discussed. The results indicate that the Si/Mo ratio of the slurry and sintering processing were two main factors that significantly affected the structure and phase composition of the multi-coating. Appropriate sintering process and relatively high Si/Mo ratio were essential for preparing the multi-coating with dense structure and favorable phase composition. After being sintered at 1723 K for 2 h and with the Si/Mo ratio of the slurry being 4.5 (weight ratio), a dense structure accompanied by favorable phase composition of the coating can be obtained. When heat treated at 2373 K for I h, this coating became more compact and continuous. Oxidation tests (performed at 1623 and 1823 K) demonstrated that both of these two obtained multi-coatings exhibited better anti-oxidation property than single layer SiC coating. 展开更多
关键词 Carbon/carbon composites Anti-oxidation coating SIC
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Effect of temperature and time on the precipitation ofκ-carbides in Fe-28Mn-10Al-0.8C low-density steels:Aging mechanism and its impact on material properties 被引量:1
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作者 Yulin Gao Min Zhang +3 位作者 Rui Wang Xinxin Zhang Zhunli Tan Xiaoyu Chong 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2024年第10期2189-2198,共10页
In low-density steel,κ-carbides primarily precipitate in the form of nanoscale particles within austenite grains.However,their precipitation within ferrite matrix grains has not been comprehensively explored,and the ... In low-density steel,κ-carbides primarily precipitate in the form of nanoscale particles within austenite grains.However,their precipitation within ferrite matrix grains has not been comprehensively explored,and the second-phase evolution mechanism during aging remains unclear.In this study,the crystallographic characteristics and morphological evolution ofκ-carbides in Fe-28Mn-10Al-0.8C(wt%)low-density steel at different aging temperatures and times and the impacts of these changes on the steels’microhardness and properties were comprehensively analyzed.Under different heat treatment conditions,intragranularκ-carbides exhibited various morpho-logical and crystallographic characteristics,such as acicular,spherical,and short rod-like shapes.At the initial stage of aging,acicularκ-carbides primarily precipitated,accompanied by a few spherical carbides.κ-Carbides grew and coarsened with aging time,the spherical carbides were considerably reduced,and rod-like carbides coarsened.Vickers hardness testing demonstrated that the material’s hardness was affected by the volume fraction,morphology,and size ofκ-carbides.Extended aging at higher temperatures led to an increase in carbide size and volume fraction,resulting in a gradual rise in hardness.During deformation,the primary mechanisms for strengthening were dislocation strengthening and second-phase strengthening.Based on these findings,potential strategies for improving material strength are proposed. 展开更多
关键词 low-density steel κ-carbide solution-aging treatment HARDNESS
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In situ TEM investigation of electron irradiation and aging-induced high-density nanoprecipitates in an Mg-10Gd-3Y-1Zn-0.5Zr alloy 被引量:1
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作者 M.Lv H.L.Ge +4 位作者 Q.Q.Jin X.H.Shao Y.T.Zhou B.Zhang X.L.Ma 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第5期1841-1853,共13页
In-situ electron irradiation and aging are applied to introduce high-density precipitates in an Mg-10Gd-3Y-1Zn-0.5Zr(GWZ1031K,wt.%)alloy to improve the hardness.The results show that the hardness of the Mg alloy after... In-situ electron irradiation and aging are applied to introduce high-density precipitates in an Mg-10Gd-3Y-1Zn-0.5Zr(GWZ1031K,wt.%)alloy to improve the hardness.The results show that the hardness of the Mg alloy after irradiation for 10 h and aging for 9 h at 250℃ is 1.64 GPa,which is approximately 64% higher than that of the samples before being treated.It is mainly attributed to γ'precipitates on the basal plane after irradiation and the high-density nanoscale β'precipitates on the prismatic plane after aging,which should be closely related to the irradiation-induced homogenous clusters.The latter plays a key role in precipitation hardening.This result paves a way to improve the mechanical properties of metallic materials by tailoring the precipitation through irradiation and aging. 展开更多
关键词 Mg alloy Electron beam irradiation HARDENING PRECIPITATES In-situ TEM
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Fabrication and characterization of nanoporous Ag-Pt alloy
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作者 Tao Yin Fan-Yun Meng +1 位作者 Min Zhang Ying-Wei Yan 《Rare Metals》 SCIE EI CAS CSCD 2021年第5期1203-1207,共5页
Nanoporous Ag-Pt bi-metallic alloy was fabricated by free dealloying of amorphous Ag-based precursor with the nominal composition of Ag38.25Pt0.5Cu38.75Si22.5.The noble Ag and Pt were left after the less noble Cu and ... Nanoporous Ag-Pt bi-metallic alloy was fabricated by free dealloying of amorphous Ag-based precursor with the nominal composition of Ag38.25Pt0.5Cu38.75Si22.5.The noble Ag and Pt were left after the less noble Cu and Si dissolved in a certain acid solution.Bi-continuous nanoporous microstructure was formed with asymmetric ligaments and pores with typically 30-200 nm in width.The trace addition of Pt has refined the grains of the ligaments to the average size of less than 20 nm in the substrate and induced the formation of rods with nanopores.The morphologies of the rods were observed by scanning electron microscopy(SEM)and transmission electron microscopy(TEM)both in the form of clusters and as scattered individuals with characteristic length of several micrometers and diameter of tens of nanometers.The grains sizes in the rods were finer than those in the ligaments.The good mechanical integrity might be due to the combination of continuous ligaments and clusters of rods. 展开更多
关键词 Nanoporous Ag-Pt alloy Amorphous precursor DEALLOYING NANOGRAINS
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The role of melt cooling rate on the interface between 18R and Mg matrix in Mg_(97)Zn_(1)Y_(2) alloys
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作者 Q.Q.Jin X.H.Shao +5 位作者 J.M.Li Z.Z.Peng M.Lv B.Zhang Y.M.Li X.L.Ma 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第8期2883-2890,共8页
The role of melt cooling rate on the interface morphology and dislocation configuration between 18R long-period stacking ordered(LPSO)structure and Mg matrix in Mg_(97)Zn_(1)Y_(2)(at.%)alloys was investigated by atomi... The role of melt cooling rate on the interface morphology and dislocation configuration between 18R long-period stacking ordered(LPSO)structure and Mg matrix in Mg_(97)Zn_(1)Y_(2)(at.%)alloys was investigated by atomic-scale HAADF-STEM imaging.The 18R/Mg interface is step-like both in the near-equilibrium alloy and non-equilibrium alloy.Lower cooling rate makes the step size more regular and larger.Only 54R structure can be observed at the interface in the near-equilibrium alloy,and the dislocations are highly ordered.54R and 54R′structure sandwiched by b1 and b2+b3 dislocation arrays,and new dislocation configuration can be detected at the interface in the non-equilibrium alloy,but the dislocations are less ordered.18R/Mg interface containing 54R or 54R′in equilibrium width,parallel to the(010)plane,should be most stable based on elastic calculation.The segregation of solute atoms and its strong interaction with dislocations dominate the LPSO/Mg interface via diffusion-displacive transformation. 展开更多
关键词 Magnesium alloys Long-period stacking ordered phases Dislocations Interface structure
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Two Different Methods of Impregnation of Fe_(3)O_(4)Nanoparticles in Wood Composites of Three Tropical Species in Costa Rica
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作者 Johanna Gaitán-Alvarez Ròger Moya +1 位作者 Alexander Berrocal Karla J.Merazzo 《Journal of Renewable Materials》 2025年第4期799-816,共18页
The impregnation of nanoparticles magnetified into wood had been developed by different methods,like surface chemical coprecipitation and vacuum-pressure coprecipitation of magnetic nanoparticles(NPs).However,there is... The impregnation of nanoparticles magnetified into wood had been developed by different methods,like surface chemical coprecipitation and vacuum-pressure coprecipitation of magnetic nanoparticles(NPs).However,there is a lack of information on the best method to coprecipitation NPs.Then,the present study has the objective to measure the effects of the impregnation process of wood veneers through two in situ processes(immersion and vacuum-pressure)using a solution of FeCl_(3)·6H_(2)O,FeCl_(2)·4H_(2)O and ammonia in three tropical species(Pinus oocarpa,Vochysia ferruginea and Vochysia guatemalensis).It was measured the degree of synthesis of iron NPs using weight and density gains,Fe^(3+) absorption,emission scanning electron microscope(SEM),Fournier transform infrared spectroscopy(FT-IR)and for magnetic properties were measured using vibrating sample magnetometry(VSM).After 5-layer veneer panels were fabricated,we evaluated their physical and mechanical properties.Wood samples impregnated by vacuum-pressure methods showed the higher amount of Fe_(3)O_(4)NPs formation,which was observed in the SEM,X-ray diffraction(XDR),FT-IR and VSM.Vacuum-pressure on treatment presented higher ferrite signals and better magnetic properties.Vochysia ferruginea presented the greatest magnetization properties.The magnetization treated causes probably a degradation of the cell wall,which weakens its mechanical properties,especially internal bonding. 展开更多
关键词 Magnetic-wood IMMERSION vacuum-pressure wood veneers
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Hydrogen embrittlement of a microalloyed bainitic forging steel 被引量:3
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作者 Wei-jun Hui Zhan-hua Wang +2 位作者 Zhi-bao Xu Yong-jian Zhang Xiao-li Zhao 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2019年第9期1011-1021,共11页
The hydrogen embrittlement (HE) of a novel microalloyed bainitic forging steel with a strength level of 1100 MPa was evaluated using electrochemical charging and slow strain rate tensile test method with notched round... The hydrogen embrittlement (HE) of a novel microalloyed bainitic forging steel with a strength level of 1100 MPa was evaluated using electrochemical charging and slow strain rate tensile test method with notched round bar specimens. The results show that the susceptibility to HE of the as-forged bainitic forging steel is notably higher than that of the quenched and tempered (Q&T) steel at same strength level, which is ascribed primarily to the presence of a relatively high amount of large blocky martensite/austenite (M/A) constituents of the former. It was found that low-temperature tempering treatment at 200 C could significantly alleviate the susceptibility to HE by a relative decrease of * 35% of the as-forged bainitic forging steel at no expense of strength and ductility, though its resistance to HE is still a little lower than that of the Q&T steel. Thus, it is suggested that efforts concerning refining of the large blocky M/A through optimizing chemical composition and processing route could help to further alleviate the susceptibility to HE of the tested bainitic forging steel. 展开更多
关键词 HYDROGEN EMBRITTLEMENT Bainitic FORGING steel Microstructure GRANULAR BAINITE M/A CONSTITUENT
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Improved oxidation resistance of chemical vapor reaction SiC coating modified with silica for carbon/carbon composites 被引量:4
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作者 杨鑫 邹艳红 +4 位作者 黄启忠 苏哲安 常新 张明瑜 肖勇 《Journal of Central South University》 SCIE EI CAS 2010年第1期1-6,共6页
To protect carbon/carbon (C/C) composites from oxidation, a SiC coating modified with SiO2 was prepared by a complex technology. The inner SiC coating with thickness varying from 150 to 300 μm was initially coated by... To protect carbon/carbon (C/C) composites from oxidation, a SiC coating modified with SiO2 was prepared by a complex technology. The inner SiC coating with thickness varying from 150 to 300 μm was initially coated by chemical vapor reaction (CVR): a simple and cheap technique to prepare the SiC coating via siliconizing the substrate that was exposed to the mixed vapor (Si and SiO2) at high temperatures (1 923?2 273 K). Then the as-prepared coating was processed by a dipping and drying procedure with tetraethoxysilane as source materials to form SiO2 to fill the cracks and holes. Oxidation tests show that, after oxidation in air at 1 623 K for 10 h and thermal cycling between 1 623 K and room temperature 5 times, the mass loss of the CVR coated sample is up to 18.21%, while the sample coated with modified coating is only 5.96%, exhibiting an obvious improvement of oxidation and thermal shock resistance of the coating. The mass loss of the modified sample is mainly contributed to the reaction of C/C substrate with oxygen diffusing through the penetrating cracks formed in thermal shock tests. 展开更多
关键词 carbon/carbon composites COATING OXIDATION SIC
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Formation of β' phase in LPSO structures in an Mg88Co5Y7 alloy 被引量:2
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作者 Q.Q.Jin X.H.Shao +3 位作者 Y.T.Zhou B.Zhang S.J.Zheng X.L.Ma 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2022年第1期175-182,共8页
Formation of β’ phase in long-period stacking ordered(LPSO) structures in an Mg;Co;Y;(at.%) alloy after aging at 200 °C for 24 h or electron beam(EB) irradiation has been studied by high-angle annular dark-fiel... Formation of β’ phase in long-period stacking ordered(LPSO) structures in an Mg;Co;Y;(at.%) alloy after aging at 200 °C for 24 h or electron beam(EB) irradiation has been studied by high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM). β’ phase was precipitated only in the Mg matrix but not in LPSO structures after aging at 200 °C for 24 h. LPSO structure containing stacking defects transforms into the β’-long phase during EB irradiation, which plays a key role in accelerating solute atoms’ diffusion. New complex β’(LPSO) structures formed in the alloy after EB irradiation, such as β’(12 H) structure with an orthorhombic lattice(Mg;Y, Cmcm,a = 2 _(a0)= 0.642 nm, b=4√3_(a0), c = 6 _(c0)= 3.12 nm). 展开更多
关键词 Magnesium alloys Long-period stacking ordered(LPSO)structure HAADF-STEM β’phase
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Molten Salt-Shielded Synthesis(MS^(3))of MXenes in Air 被引量:2
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作者 Jinjin Chen Qianqian Jin +7 位作者 Youbing Li Hui Shao Pengcheng Liu Ying Liu Pierre-Louis Taberna Qing Huang Zifeng Lin Patrice Simon 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2023年第2期159-164,共6页
MXenes are two-dimensional transition metal carbides and/or nitrides with unique physiochemical properties and have attracted extensive interest in numerous fields.However,current MXene synthesis methods are limited b... MXenes are two-dimensional transition metal carbides and/or nitrides with unique physiochemical properties and have attracted extensive interest in numerous fields.However,current MXene synthesis methods are limited by hazardous synthesis conditions,high production costs,or difficulty in largescale production.Therefore,a general,safe,cost-effective,and scalable synthesis method for MXenes is crucial.Here,we report the fast synthesis of MXenes in the open air using a molten salt-shielded synthesis(MS^(3))method,which uses Lewis-acid salts as etchants and a low-melting-point eutectic salt mixture as the reaction medium and shield to prevent MXene oxidation at high temperatures.Carbide and nitride MXenes,including Ti_(3)C_(2)T_(x),Ti_(2)CT_(x),Ti_(3)CNT_(x),and Ti_(4)N_(3)T_(x),were successfully synthesized using the MS^(3)method.We also present the flexibility of the MS^(3)method by scaling the etching process to large batches of 20 and 60 g of Ti_(3)AlC_(2)MAX precursor in one pot.When used as negative electrodes,the prepared MS^(3)-MXenes delivered excellent electrochemical properties for high-rate Li-ion storage. 展开更多
关键词 carbides lithium-ion storage molten salt synthesis MXene nitrides
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Hydrogen-induced delayed fracture of Cu-containing high-strength bolt steel
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作者 Xiao-li Zhao Cheng-xiang Zhang +2 位作者 Yong-jian Zhang Wei-jun Hui Xiu-ming Zhao 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2023年第2期375-383,共9页
The hydrogen-induced delayed fracture(HIDF)behavior of a 1300-MPa-grade high-strength bolt steel 42CrMoV containing 0.42 wt.%Cu was investigated by constant load tensile test in a pH 3.5 Walpole solution.It is shown t... The hydrogen-induced delayed fracture(HIDF)behavior of a 1300-MPa-grade high-strength bolt steel 42CrMoV containing 0.42 wt.%Cu was investigated by constant load tensile test in a pH 3.5 Walpole solution.It is shown that the addition of Cu is beneficial to enhance the HIDF resistance by~13%.The observation of the fracture surface revealed that the area fraction of brittle crack initiation zone decreased remarkably for the Cu-added steel.Both the corrosion pit depth and the corrosion rate of the Cu-added steel in the Walpole solution are notably decreased,which is primarily because of the formation of a Cu-rich protective compact rust layer and slightly higher corrosion potential.As a result,the absorbed hydrogen content in that solution was also decreased by~21%.It is concluded that the improvement in the HIDF resistance of the tested steel is primarily due to the increase in corrosion resistance and resultant decrease in the absorbed diffusible hydrogen content in the acidic condition. 展开更多
关键词 Hydrogen-induced delayed fracture Hydrogen embrittlement High-strength bolt steel COPPER CORROSION
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Major strategies for improving the performance of perovskite solar cells 被引量:2
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作者 Lixiu Zhang Hang Li +28 位作者 Kai Zhang Wenzhe Li Chuantian Zuo George Omololu Odunmbaku Jingde Chen Cong Chen Luozheng Zhang Ru Li Yuping Gao Baomin Xu Jiangzhao Chen Yongsheng Liu Yang Wang Yanlin Song Jianxin Tang Feng Gao Qing Zhao Yong Peng Mingzhen Liu Lei Tao Yuelong Li Zhimin Fang Ming Cheng Kuan Sun Dewei Zhao Yixin Zhao Shihe Yang Chenyi Yi Liming Ding 《iEnergy》 2023年第3期172-199,共28页
Metal halide perovskite solar cell(PSC)has successfully distinguished itself in optoelectronic field by virtue of the sharp rise in power conversion efficiency over the past decade.The remarkable efficiency breakthrou... Metal halide perovskite solar cell(PSC)has successfully distinguished itself in optoelectronic field by virtue of the sharp rise in power conversion efficiency over the past decade.The remarkable efficiency breakthrough at such a fast speed can be mainly attributed to the comprehensive study on film deposition techniques,especially the effective management of surface and interfacial defects in recent works.Herein,we summarized the current trends in performance enhancement for PSCs,with a focus on the generally applicable strategies in high-performance works,involving deposition methods,compositional engineering,additive engineering,crystallization manipulation,charge transport material selection,interfacial passivation,optical coupling effect and constructing tandem solar cells.Promising directions and perspectives are also provided. 展开更多
关键词 Perovskite solar cells efficiency improvement STRATEGIES MILESTONES
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Deep-learning enabled atomic insights into the phase transitions and nanodomain topology of lead-free(K,Na)NbO_(3) ferroelectrics
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作者 Xu Zhang Bei Li +3 位作者 Ji Zou Hanxing Liu Ben Xu Kai Liu 《Science China Materials》 SCIE EI CAS CSCD 2024年第9期3029-3038,共10页
Lead-free K_(x)Na_(1-x)NbO_(3)(KNN)perovskites have garnered increasing attention due to their exceptional ferropiezoelectric properties,which are effectively tuned via polymorphic structures and domain dynamics.Howev... Lead-free K_(x)Na_(1-x)NbO_(3)(KNN)perovskites have garnered increasing attention due to their exceptional ferropiezoelectric properties,which are effectively tuned via polymorphic structures and domain dynamics.However,atomic insights into the underlying nanomechanisms governing the ferroelectricity of KNNs amidst varying factors such as composition,phase,and domain are still imperative.Here,we perform molecular dynamics simulations of phase transitions and domain dynamics for KNNs with various K/Na ratios(x=0.25∼1.0)by using ab-initio accuracy deep learning potential(DP).As a demonstration of its transferability,the newly developed DP model shows quantum accuracy in terms of the equation of states,elastic constants,and phonon dispersion relations for various KNbO_(3)and K_(0.5)Na_(0.5)NbO_(3).Furthermore,intricate temperature-dependent phase transitions and domain formation of KNNs are extensively and quantitatively captured.Simulations indicate that for KNNs with compositions x ranging from 0.25 to 1.0,the paraelectric-to-ferroelectric phase transition of KNNs is driven primarily by the order-disorder effect,while the displacive effect is dominant in the subsequent ferroelectric phase transitions.Specifically,flux-closure or herringbone-like nanodomain patterns arranged with 90°domain walls formed close to the experimental observations.Detailed analyses reveal that favorable 90°domain wall formation becomes more challenging with increasing Na content due to distinct oxygen octahedron distortion arising from the different ionic radii of K/Na atoms.It is envisioned that the combination of unified DP and atomistic simulations will help offer a robust solution for more accurate and efficient in silico explorations of complex structural,thermodynamic,and ferroelectric properties for relevant energy storage and conversion materials. 展开更多
关键词 KNN molecular dynamics deep potential phase transitions domain dynamics
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Superior thermal and oxygen barrier properties of high-entropy ferroelastic rare earth tantalate(8RE_(1/8))TaO_(4)
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作者 Jun Wang Yongpan Zeng +6 位作者 Xiaoyu Chong Manyu Zhang Qianqian Jin Yanjun Sun Xiangwei Tang Peng Wu Jing Feng 《Journal of Advanced Ceramics》 CSCD 2024年第12期2051-2067,共17页
Thermal/environmental barrier coatings(T/EBCs)are used to protect hot-section superalloys and/or ceramic matrix composite components from hot corrosion and oxidation;however,the majority of T/EBCs exhibit extremely hi... Thermal/environmental barrier coatings(T/EBCs)are used to protect hot-section superalloys and/or ceramic matrix composite components from hot corrosion and oxidation;however,the majority of T/EBCs exhibit extremely high thermal and ionic conductivities.Here,we obtain a novel rare-earth tantalate with excellent oxygen and thermal insulation via a high-entropy strategy.The high-entropy component(8RE_(1/8))TaO_(4)(RE=rare earth),which is designed by large size disorder and mass disorder,has been reassembled into a stabilized monoclinic structure.(8RE_(1/8))TaO_(4)had 30.0%–31.1%and 59.2%–67.5%lower intrinsic thermal conductivity than single-RE RETaO_(4)and 8(Y_(2)O_(3)–ZrO_(2))8YSZ at 1200℃,respectively,and exhibited lower intrinsic thermal conductivity across the entire temperature range of 100–1200℃.This is the result of strong scattering by the phonon–phonon,grain boundary,domain boundary,dislocation,and vacancy defects.The ionic conductivity of(8RE_(1/8))TaO_(4)is 3712–29,667 times lower than that of 8YSZ at 900℃,benefiting from the strong Ta–O bonding strength,low concentration of mobile oxygen vacancies and severe lattice distortions that impede carrier transport.Moreover,(8RE_(1/8))TaO_(4)had superior high-temperature stability and excellent mechanical properties.Analysis of above results demonstrates that(8RE_(1/8))TaO_(4)is a promising candidate for T/EBCs. 展开更多
关键词 thermal/environmental barrier coatings(T/EBCs) rare-earth tantalate high entropy thermal conductivity ionic conductivity
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Revealing the low thermal conductivity of high-entropy rare-earth tantalates via multi-scale defect analysis 被引量:3
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作者 Jun Wang Qianqian Jin +9 位作者 Jianbo Song Di Zhang Bin Xu Zhiyi Ren Meng Wang Shixiao Yan Xiaoliang Sun Chi Liu Xiaoyu Chong Jing Feng 《Journal of Advanced Ceramics》 SCIE EI CAS CSCD 2023年第11期2087-2100,共14页
Thermal barrier coating(TBC)materials can improve energy conversion efficiency and reduce fossil fuel use.Herein,novel rare earth tantalates RETaO_(4),as promising candidates for TBCs,were reassembled into multi-compo... Thermal barrier coating(TBC)materials can improve energy conversion efficiency and reduce fossil fuel use.Herein,novel rare earth tantalates RETaO_(4),as promising candidates for TBCs,were reassembled into multi-component solid solutions with a monoclinic structure to further depress thermal conductivity via an entropy strategy.The formation mechanisms of oxygen vacancy defects,dislocations,and ferroelastic domains associated with the thermal conductivity are demonstrated by aberration-corrected scanning transmission electron microscopy.Compared to single-RE RETaO_(4)and 8YSZ,the intrinsic thermal conductivity of(5RE1/5)TaO4 was decreased by 35%–47%and 57%–69%at 1200℃,respectively,which is likely attributed to multi-scale phonon scattering from Umklapp phonon–phonon,point defects,domain structures,and dislocations.r¯3+RE/r5+Ta and low-temperature thermal conductivity are negatively correlated,as are the ratio of elastic modulus to thermal conductivity(E/κ)and high-temperature thermal conductivity.Meanwhile,the high defects’concentration and lattice distortion in high-entropy ceramics enhance the scattering of transverse-wave phonons and reduce the transverse-wave sound velocity,leading to a decrease in the thermal conductivity and Young’s modulus.In addition,5HEC-1 has ultra-low thermal conductivity,moderate thermal expansion coefficients,and high hardness among three five-component high-entropy samples.Thus,5HEC-1 with superior thermal barrier and mechanical properties can be used as promising thermal insulating materials. 展开更多
关键词 thermal barrier coating(TBC) entropy strategy oxygen vacancy DISLOCATION ferroelastic domains intrinsic thermal conductivity
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Symmetry Reduction upon Size Mismatch:The Non-lcosahedral Intermetalloid Cluster [Co@Ge12]^3-
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作者 Chao Liu Lei-Jiao Li +5 位作者 Ivan A.Popov Robert J.Wilson Cong-qiao Xu Jun Li Alexander I.Boldyrev Zhong-Ming Sun 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2018年第12期1165-1168,共4页
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