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First-principles investigation of adhesion strength and interfacial bonding in Mg/X(X=Ti,Zr,Hf,V,Nd,Cr,Mo,Mn,and Fe)interface
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作者 Longke Bao Zhifu Yao +5 位作者 Yuhui Zhang Cuiping Wang Kaihong Zheng Rongpei Shi xingjun liu Fusheng Pan 《Journal of Magnesium and Alloys》 2025年第1期83-89,共7页
Magnesium alloys have gained extensive applications across various industries,including aerospace,transportation,and civil construction,owing to their excellent combinations of high specific strength and stiffness[1].... Magnesium alloys have gained extensive applications across various industries,including aerospace,transportation,and civil construction,owing to their excellent combinations of high specific strength and stiffness[1].However,their lim-ited strength due to the lack of effective strengthening phases has hindered their broader industrial applications[2].Never-theless,it has been challenging to achieve significant strength-ening due to the restricted solubility of alloying elements in magnesium[3].Thus,more and more efforts have been made to explore the concept of secondary phase-reinforced magne-sium alloys[2,4,5],where the secondary phase acts as re-inforcing agents within the magnesium matrix,resembling a composite material. 展开更多
关键词 adhesion strength interfacial bonding aluminum alloys industrial applications SOLUBILITY strengthening phases alloying elements Mg X interfaces
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Superior stability of Li_(5)Mg@Cu anodes for lithium metal batteries:Investigating the suppression effects of magnesium on lithium dendrite growth
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作者 Ruijun Yao Zhuoyu Li +10 位作者 Longke Bao Rui Deng Kai Zheng Yiming Hu Jiahui Li Hao Zhang Shaobo Tu Rongpei Shi Junwei Wu Changming Li xingjun liu 《Journal of Materials Science & Technology》 2025年第8期288-302,共15页
Li metal is widely recognized as the desired anode for next-generation energy storage,Li metal batteries,due to its highest theoretical capacity and lowest potential.Nonetheless,it suffers from unstable electrochemica... Li metal is widely recognized as the desired anode for next-generation energy storage,Li metal batteries,due to its highest theoretical capacity and lowest potential.Nonetheless,it suffers from unstable electrochemical behaviors like dendrite growth and side reactions in practical application.Herein,we report a highly stable anode with collector,Li_(5)Mg@Cu,realized by the melting-rolling process.The Li_(5)Mg@Cu anode delivers ultrahigh cycle stability for 2000 and 1000 h at the current densities of 1 and 2 mA cm^(-2),respectively in symmetric cells.Meanwhile,the Li_(5)Mg@Cu|LFP cell exhibits a high-capacity retention of 91.8% for 1000 cycles and 78.8% for 2000 cycles at 1 C.Moreover,we investigate the suppression effects of Mg on the dendrite growth by studying the performance of Li_(x)Mg@Cu electrodes with different Mg contents(2.0-16.7 at%).The exchange current density,surface energy,Li^(+)diffusion coefficient,and chemical stability of Li_(x)Mg@Cu concretely reveal this improving suppression effect when Mg content becomes higher.In addition,a Mg-rich phase with“hollow brick”morphology forming in the high Mg content Li_(x)Mg@Cu guides the uniform deposition of Li.This study reveals the suppression effects of Mg on Li dendrites growth and offers a perspective for finding the optimal component of Li-Mg alloys. 展开更多
关键词 Lithium dendrite Lithium metal anode Lithium-magnesium alloy Cycle performance Suppression effect STABILITY
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Pseudocapacitive Heteroatom-Doped Carbon Cathode for Aluminum-Ion Batteries with Ultrahigh Reversible Stability
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作者 Jiahui Li Jehad KEl-Demellawi +9 位作者 Guan Sheng Jonas Björk Fanshuai Zeng Jie Zhou Xiaxia Liao Junwei Wu Johanna Rosen xingjun liu Husam N.Alshareef Shaobo Tu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第5期150-159,共10页
Aluminum(Al)-ion batteries have emerged as a potential alternative to conventional ion batteries that rely on less abundant and costly materials like lithium.Nonetheless,given the nascent stage of advancement in Al-io... Aluminum(Al)-ion batteries have emerged as a potential alternative to conventional ion batteries that rely on less abundant and costly materials like lithium.Nonetheless,given the nascent stage of advancement in Al-ion batteries(AIBs),attaining electrode materials that can leverage both intercalation capacity and structural stability remains challenging.Herein,we demonstrate a C3N4-derived layered N,S heteroatom-doped carbon,obtained at different pyrolysis temperatures,as a cathode material for AIBs,encompassing the diffusion-controlled intercalation and surface-induced capacity with ultrahigh reversibility.The developed layered N,S-doped corbon(N,S-C)cathode,synthesized at 900℃,delivers a specific capacity of 330 mAhg^(-1)with a relatively high coulombic efficiency of~85%after 500 cycles under a current density of 0.5 A g^(-1).Owing to its reinforced adsorption capability and enlarged interlayer spacing by doping N and S heteroatoms,the N,S-C900 cathode demonstrates outstanding energy storage capacity with excellent rate performance(61 mAhg^(-1)at 20 A g^(-1))and ultrahigh reversibility(90 mAhg^(-1)at 5Ag^(-1)after 10000cycles). 展开更多
关键词 2D carbon adsorption energy heteroatoms-doping high capacity long cycling life
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First-principles study on the interfacial bonding strength and segregation at Mg/MgZn_(2)matrix interface
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作者 Longke Bao Peng Du +5 位作者 Shengkun Xi Cuiping Wang Kaihong Zheng Rongpei Shi Guoqiang Xie xingjun liu 《Journal of Magnesium and Alloys》 CSCD 2024年第10期4053-4062,共10页
To understand the interface characteristics between the precipitateβ2'and the Mg matrix,and thus guide the development of new Mg-Zn alloys,we investigated the atomic interface structure,work of adhesion(Wad),and ... To understand the interface characteristics between the precipitateβ2'and the Mg matrix,and thus guide the development of new Mg-Zn alloys,we investigated the atomic interface structure,work of adhesion(Wad),and interfacial energy(γ)of Mg(0001)/β2’(MgZn_(2))(0001)interface,as well as the effect of segregation behavior of the introduced transition metal atoms(3d,4d and 5d)on interfacial bonding strength.The calculated works of adhesion and interfacial energies dementated that the Zn2-terminated MT+HCP configuration is the most stable structure for all considered models.Take the Zn2-MT+HCP interface as the research object,estimated segregated energies(Eseg)reveal that added transition metal atoms prefer to segregate at Mg-I and Mg-II sites.The predicted Wad and charge density difference results reveal that the segregation of alloying additives employed may all strengthen Mg(0001)/MgZn_(2)(0001)interface,with the enhancement effect of Os,Re,Tc,W,and Ru at the Mg-II site being the most pronounced. 展开更多
关键词 Mg/MgZn_(2)interface Work of adhesion Interfacial energy Interface segregation
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Novel and durable composite phase change thermal energy storage materials with controllable melting temperature 被引量:2
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作者 Haiting Wei Shuiyuan Yang +5 位作者 Cuiping Wang Changrui Qiu Kairui Lin Jiajia Han Yong Lu xingjun liu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2021年第27期11-19,共9页
The development of high temperature phase change materials(PCMs)with great comprehensive performance is significant in the future thermal energy storage system.In this study,novel and durable Al-Si/Al_(2)O_(3)-Al N co... The development of high temperature phase change materials(PCMs)with great comprehensive performance is significant in the future thermal energy storage system.In this study,novel and durable Al-Si/Al_(2)O_(3)-Al N composite PCMs with controllable melting temperature were successfully synthesized by using pristine Al powder as raw material and tetraethyl orthosilicate as SiO_(2)source.The Al_(2)O_(3)shell and Al-Si alloy were in-situ produced via the substitution reaction between molten Al and SiO_(2).Importantly,the crack caused by the incomplete encapsulation of the Al_(2)O_(3)shell could repair itself by the nitridation reaction of internal molten Al and thereby forming a highly dense Al_(2)O_(3)-Al N composite shell.The produced dense Al_(2)O_(3)-Al N composite shell could significantly improve the thermal cycling stability of composite PCMs,and thus,the thermal storage density decrease of the Al-Si/Al_(2)O_(3)-Al N(59.8 J/g to77.7 J/g)was far less than that of the Al-Si/Al_(2)O_(3)(118.5 J/g)after 3000 thermal cycles.Moreover,the synthesized Al-Si/Al_(2)O_(3)-Al N still exhibited a controllable melting temperature(571.5-637.9℃),relatively high thermal storage density(105.6-150.7 J/g),great dimensional stability and structural stability after3000 thermal cycles.Hence,the synthesized Al-Si/Al_(2)O_(3)-Al N composite PCMs,as promising preferential thermal energy storage materials,can be stably used in the energy utilization efficiency improvement of various systems for more than 6 years. 展开更多
关键词 AL-SI Al_(2)O_(3)-AlN Durable Controllable melting temperature Phase change thermal storage material
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One-step synthesis of novel core-shell bimetallic hexacyanoferrate for high performance sodium-storage cathode 被引量:1
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作者 Daxian Zuo Cuiping Wang +6 位作者 Jiajia Han Qinghao Han Yanan Hu Junwei Wu Huajun Qiu Qian Zhang xingjun liu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2022年第19期180-190,共11页
Recently, the design of core-shell hierarchical architecture plays an important role in improving the electrochemical performance of Prussian blue analogue cathodes(PBAs). Unfortunately, the inconvenient stepwise prep... Recently, the design of core-shell hierarchical architecture plays an important role in improving the electrochemical performance of Prussian blue analogue cathodes(PBAs). Unfortunately, the inconvenient stepwise preparation and the strict lattice-matching requirement have restricted the development of coreshell PBAs. Herein, we demonstrate a one-step synthesis strategy to synthesize core-shell manganese hexacyanoferrate(MnFeHCF@MnFeHCF) for the first time. And the formation mechanism of the core-shell hierarchical architecture is investigated by first-principles calculations. It is found that the as-obtained Mn FeHCF@MnFeHCF act out the superior intrinsic natures, which not only can obtain a larger specific surface area and lower Fe(CN)_(6) vacancies but also can activate more Na-storage sites. Compared with the manganese hexacyanoferrate(MnHCF), the iron hexacyanoferrate(FeHCF), and even the traditional coreshell nickel hexacyanoferrate(FeHCF@NiHCF) prepared by a stepwise method, the Mn Fe HCF@MnFeHCF demonstrates a superior rate performance, which achieves a high capacity of 131 mAh g^(−1) at 50 mA g^(−1) and delivers a considerable discharge capacity of about 100 mAh g^(−1) even at 1600 mA g^(−1). Meantime, the capacity retention can reach up to nearly 80% after 500 cycles. The improved performances could be mainly originated from two aspects: on the one hand, Mn substitution is helpful to enhance the material conductivity;on the other hand, the core-shell structure with matched lattice parameters is more favorable to enhance the diffusion coefficient of sodium ions. Beside, the structural transformation of MnFeHCF@MnFeHCF upon the extraction/insertion of sodium ions is instrumental in releasing the interior stress and effectively maintaining the integrity of the crystal structure. 展开更多
关键词 CATHODE Prussian blue analogue Core-shell structure First-principles calculations Electrochemical performance
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Enhanced bifunctional catalytic activities of N-doped graphene by Ni in a 3D trimodal nanoporous nanotubular network and its ultralong cycling performance in Zn-air batteries 被引量:1
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作者 Yanyi Zhang Xiang-Peng Kong +7 位作者 Xiaorong Lin Kailong Hu Weiwei Zhao Guoqiang Xie Xi Lin xingjun liu Yoshikazu Ito Hua-Jun Qiu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第3期466-473,I0013,共9页
Free-standing and fexible air electrodes with long-lasting bifunctional activities for both the oxygen reduction reaction(ORR)and the oxygen evolution reaction(OER)are crucial to the development of wearable Zn-air rec... Free-standing and fexible air electrodes with long-lasting bifunctional activities for both the oxygen reduction reaction(ORR)and the oxygen evolution reaction(OER)are crucial to the development of wearable Zn-air rechargeable batteries.In this work,we synthesize a fexible air electrode consisting of 3D nanoporous N-doped graphene with trimodal shells and Ni particles through repeated chemical vapor deposition(CVD)and acidic etching processes.Our results indicate that such trimodal graphene morphology significantly enhances the active N-dopant sites and graphene-coated Ni surface,which consequentially boosts both the ORR and OER activities,as well as catalytic durability.First-principles density functional theory(DFT)calculations reveal the synergetic effects between the Ni and the N-doped graphene;namely,the Ni nanoparticles boost the bifunctional activities of the coated N-doped graphene,and in turn the graphene-covering layers enhance the stability of Ni.Thanks to the better protection from the triple graphene shells,our trimodal N-doped graphene/Ni-based Zn-air battery can be stably discharged/recharged beyond 2500 h with low overpotentials.It is reasonable to expect that such freestanding trimodal graphene/Ni would be promising in many fexible energy conversion/storage devices. 展开更多
关键词 Triple shells BIFUNCTIONAL Hierarchical Cycling durability ORR/OER
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Optimization of mechanical properties and corrosion resistance of Zn-0.4Mn-0.8Li alloy using the hot rolling process 被引量:1
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作者 Xinxin Yang Peng Du +5 位作者 Kun Li Weizong Bao Tao Xiang Jie Chen xingjun liu Guoqiang Xie 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2023年第14期136-147,共12页
Zinc-based degradable metals are considered one of the most promising biodegradable materials due to their moderate corrosion rate,excellent mechanical properties,and good biocompatibility.In this work,biodegradable Z... Zinc-based degradable metals are considered one of the most promising biodegradable materials due to their moderate corrosion rate,excellent mechanical properties,and good biocompatibility.In this work,biodegradable Zn-0.4Mn-0.8Li alloy was fabricated and rolled in multiple passes at different tem peratures.As the hot rolling temperature increases,the grain size of Zn-0.4Mn-0.8Li alloy was found to increase cor-respondingly.Further,a multi-scale structure with the coexistence of coarse grains and fine grains was obtained.The results demonstrated that the mechanical strength and corrosion resistance were improved by increasing the rolled temperature.It was observed that Zn-0.4Mn-0.8Li alloy with a total reduction of 90%after hot rolling at 325℃ exhibited excellent mechanical and corrosion properties.The cooperation of multi-scale microstructure and twinning was found to improve the strength and guarantee the duc-tility of Zn-0.4Mn-0.8Li alloy significantly so that the 325℃ hot-rolled Zn-0.4Mn-0.8Li alloy has optimal comprehensive properties.Further,yield strength,ultimate tensile strength,and elongation were found to be 449.7±5.3 MPa,505.1±6.5 MPa,and 40.5%±7.5%,respectively.Meanwhile,Zn-0.4Mn-0.8Li al-loy via 325℃ hot-rolled processes also exhibited excellent corrosion resistance.The corrosion current density and corrosion potential were found to be 8.8×10-5 mA cm^(-2)and−0.929 V,respectively.The preliminary study indicates that Zn-0.4Mn-0.8Li alloy is a promising candidate material for medical de-vice applications. 展开更多
关键词 Zn-based degradable metal Hot rolling Mechanical property Corrosion behavior
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Excellent shape recovery characteristics of Cu-Al-Mn-Fe shape memory single crystal
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作者 Shuiyuan Yang Lipeng Guo +5 位作者 Xinyu Qing Shen Hong Jixun Zhang Mingpei Li Cuiping Wang xingjun liu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2020年第22期43-50,共8页
Shape memory alloys can recover the deformed shape due to their superelasticity or shape memory effect. In this study, a novel Cu-Al-Mn-Fe shape memory single crystal is reported. The results show that it has excellen... Shape memory alloys can recover the deformed shape due to their superelasticity or shape memory effect. In this study, a novel Cu-Al-Mn-Fe shape memory single crystal is reported. The results show that it has excellent superelasticity and shape memory effect simultaneously when deformed at room temperature, as well as tunably wide response temperature range with near-zero interval of reverse phase transformation. When deforming one single crystal at room temperature, it not only possesses full superelasticity of 7%, but also tunable shape memory effects up to 8.8 %. The full shape recovery during heating exhibits near-zero response interval and tunably wide response temperature range of 166 K depending on the deformation. The functional characteristics of the alloys result from the controllable reverse phase transformation hinging on the stabilization of stress-induced martensite. This class of Cu-Al-Mn-Fe alloy may be used as both superelastic materials, and shape memory materials with wide working temperature range as high-sensitive detector, driver or sensor. 展开更多
关键词 Shape memory alloys SUPERELASTICITY Martensite stabilization Shape memory effect NANOPARTICLES
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Development of the high-strength ductile ferritic alloys via regulating the intragranular and grain boundary precipitation of G-phase
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作者 Mujin Yang Chao Huang +11 位作者 Jiajia Han Haichen Wu Yilu Zhao Tao Yang Shenbao Jin Chenglei Wang Zhou Li Ruiying Shu Cuiping Wang Huanming Lu Gang Sha xingjun liu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2023年第5期180-199,共20页
A typical G-phase strengthened ferritic model alloy(1Ti:Fe-20Cr-3Ni-1Ti-3Si,wt.%)has been carefully studied using both advanced experimental(EBSD,TEM and APT)and theoretical(DFT)techniques.During the classic“solid so... A typical G-phase strengthened ferritic model alloy(1Ti:Fe-20Cr-3Ni-1Ti-3Si,wt.%)has been carefully studied using both advanced experimental(EBSD,TEM and APT)and theoretical(DFT)techniques.During the classic“solid solution and aging”process,the superfine(Fe,Ni)_(2)TiSi-L2_(1)particles densely precipitate within the ferritic grain and subsequently transform into the(Ni,Fe)_(16)Ti_(6)Si_(7)-G phase.In the meanwhile,the elemental segregation at grain boundaries and the resulting precipitation of a large amount of the(Ni,Fe)_(16)Ti_(6)Si_(7)-G phase are also observed.These nanoscale microstructural evolutions result in a remarkable increase in hardness(100-300 HV)and severe embrittlement.When the“cold rolling and aging”process is used,the brittle fracture is effectively suppressed without loss of nano-precipitation strengthening ef-fect.Superhigh yield strength of 1700 MPa with 4%elongation at break is achieved.This key improvement in mechanical properties is mainly attributed to the pre-cold rolling process which effectively avoids the dense precipitation of the G-phase at the grain boundary.These findings could shed light on the further exploration of the precipitation site via optimal processing strategies. 展开更多
关键词 G-phase Precipitation strengthening Grain boundary segregation Nano-precipitates
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Realizing n-type CdSb with promising thermoelectric performance
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作者 Peng Zhao Honghao Yao +16 位作者 Shizhen Zhi Xiaojing Ma Zuoxu Wu Yijie liu Xinyu Wang Li Yin Zongwei Zhang Shuaihang Hou Xiaodong Wang Siliang Chen Chen Chen Xi Lin Haoliang liu xingjun liu Feng Cao Qian Zhang Jun Mao 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2023年第13期54-61,共8页
Realizing high performance in both n-type and p-type materials is essential for designing efficient ther-moelectric devices.However,the doping bottleneck is often encountered,i.e.,only one type of conduction can be re... Realizing high performance in both n-type and p-type materials is essential for designing efficient ther-moelectric devices.However,the doping bottleneck is often encountered,i.e.,only one type of conduction can be realized.As one example,p-type CdSb with high thermoelectric performance has been discovered for several decades,while its n-type counterpart has rarely been reported.In this work,the calculated band structure of CdSb demonstrates that the valley degeneracy is as large as ten for the conduction band,and it is only two for the valence band.Therefore,the n-type CdSb can potentially realize an ex-ceptional thermoelectric performance.Experimentally,the n-type conduction has been successfully real-ized by tuning the stoichiometry of CdSb.By further doping indium at the Cd site,an improved room-temperature electron concentration has been achieved.Band modeling predicts an optimal electron con-centration of∼2.0×1019 cm−3,which is higher than the current experimental values.Therefore,future optimization of the n-type CdSb should mainly focus on identifying practical approaches to optimize the electron concentration. 展开更多
关键词 Thermoelectric materials n-type CdSb Indium doping Band degeneracy
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Characterization and modeling studies towards Al_(3)Ti/Mg interfaces in Ti reinforced AZ31 alloys
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作者 Longke Bao Shengli Han +6 位作者 Shengkun Xi Yuhui Zhang Cuiping Wang Kaihong Zheng Rongpei Shi xingjun liu Fusheng Pan 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2023年第16期197-206,共10页
The interfaces between in-situ Al3Ti particles and magnesium(Mg)matrix are crucial role in highperformance titanium(Ti)reinforced AZ31 alloy.Herein,the interfaces between Al3Ti particles and the Mg matrix are fabricat... The interfaces between in-situ Al3Ti particles and magnesium(Mg)matrix are crucial role in highperformance titanium(Ti)reinforced AZ31 alloy.Herein,the interfaces between Al3Ti particles and the Mg matrix are fabricated and investigated using advanced characterization tools and first-principles calculations.The orientation relationship(OR)and atomic interface structure between the Al_(3)Ti particles and matrix are characterized using a high-resolution transmission electron microscope.The OR is determined to be(1010)Mg//(001)Al3Ti;[1213]Mg//[100]Al3Ti.Based on the characterized OR,the interface properties(including atomic structure,work of adhesion,interface energy,and fracture mechanism)are investigated using first-principles calculations.The relaxed interface structure indicates that the TiAl-terminated bridge site configurations(MT1)and hollow site configurations(HCP1)are unstable and would convert into other bridge site configurations(MT).Furthermore,the work of adhesion and interface energy suggests that Al-terminated hollow site configurations(HCP)and bridge site configurations(MT)are more stable than other configurations.In addition,the calculations of work of fracture show that fracture of the interfaces with Al-MT1,Al-HCP,and TiAl-MT configurations may initiate from bulk Mg interior.The findings may help to understand and tailor the deformation mechanisms and mechanical properties of Ti-reinforced Mg alloys. 展开更多
关键词 Ti/AZ31 alloy Mg/Al_(3)Ti interface HAADF-STEM First-principles computation
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Celebrity and ordinary users: A comparative study of microblog user behaviors on Sina Weibo
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作者 xingjun liu Weijun WANG Jinke WU 《Chinese Journal of Library and Information Science》 2015年第2期83-95,共13页
Purpose: This study aims to investigate and compare celebrity and ordinary users' behaviors on Sina Weibo. Design/methodology/approach: Data was collected from 12,555 ordinary users and 2,467 celebrity users on Sin... Purpose: This study aims to investigate and compare celebrity and ordinary users' behaviors on Sina Weibo. Design/methodology/approach: Data was collected from 12,555 ordinary users and 2,467 celebrity users on Sina Weibo. Correlation and regression analysis was performed on users' number of followings, number of followers and number of posts. Findings: The results revealed significant difference between famous and ordinary users' behaviors on Sina Weibo. We found correlation among ordinary users' number of followings, number of followers and number of posts, but for celebrity users, only their number of followings and number of posts are related with each other. For both ordinary and celebrity users, their number of followings significantly affects how many posts they publish. Research limitations: We only carried out our investigation on Sina Weibo and the findings need to be further verified on other microblogging platforms. Practical implications: This research is useful for microblogging service providers to understand different types of users and promote the continuous use of their services. Originality/value: This research delivers valuable insights into understanding of the characteristics of different types of microbloggers and the ways to increase user viscosity. 展开更多
关键词 Microblog Information dissemination Behavior characteristics Empiricalstudy
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Machine learning strategies for small sample size in materials science
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作者 Qiuling Tao JinXin Yu +6 位作者 Xiangyu Mu Xue Jia Rongpei Shi Zhifu Yao Cuiping Wang Haijun Zhang xingjun liu 《Science China Materials》 2025年第2期387-405,共19页
Machine learning (ML) has been widely used todesign and develop new materials owing to its low computational cost and powerful predictive capabilities. In recentyears, the shortcomings of ML in materials science have ... Machine learning (ML) has been widely used todesign and develop new materials owing to its low computational cost and powerful predictive capabilities. In recentyears, the shortcomings of ML in materials science have gradually emerged, with a primary concern being the scarcity ofdata. It is challenging to build reliable and accurate ML modelsusing limited data. Moreover, the small sample size problemwill remain long-standing in materials science because of theslow accumulation of material data. Therefore, it is importantto review and categorize strategies for small-sample learningfor the development of ML in materials science. This reviewsystematically sorts the research progress of small-samplelearning strategies in materials science, including ensemblelearning, unsupervised learning, active learning, and transferlearning. The directions for future research are proposed, including few-shot learning, and virtual sample generation.More importantly, we emphasize the significance of embedding material domain knowledge into ML and elaborate on thebasic idea for implementing this strategy. 展开更多
关键词 material design machine learning small sample size few-shot learning material domain knowledge
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Fast and stable K-ion storage enabled by synergistic interlayer and pore-structure engineering 被引量:3
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作者 Deping Li Qing Sun +6 位作者 Yamin Zhang Xinyue Dai Fengjun Ji Kaikai Li Qunhui Yuan xingjun liu Lijie Ci 《Nano Research》 SCIE EI CSCD 2021年第12期4502-4511,共10页
Carbon-based material has been regarded as one of the most promising electrode materials for potassium-ion batteries(PIBs).However,the battery performance based on reported porous carbon electrodes is still unsatisfac... Carbon-based material has been regarded as one of the most promising electrode materials for potassium-ion batteries(PIBs).However,the battery performance based on reported porous carbon electrodes is still unsatisfactory,while the in-depth K-ion storage mechanism remains relatively ambiguous.Herein,we propose a facile“in situ self-template bubbling”method for synthesizing interlayer-tuned hierarchically porous carbon with different metallic ions,which delivers superior K-ion storage performance,especially the high reversible capacity(360.6 mAh·g^(−1)@0.05 A·g^(−1)),excellent rate capability(158.6 mAh·g^(−1)@10.0 A·g^(−1))and ultralong high-rate cycling stability(82.8%capacity retention after 2,000 cycles at 5.0 A·g^(−1)).Theoretical simulation reveals the correlations between interlayer distance and K-ion diffusion kinetics.Experimentally,deliberately designed consecutive cyclic voltammetry(CV)measurements,ex situ Raman tests,galvanostatic intermittent titration technique(GITT)method decipher the origin of the excellent rate performance by disentangling the synergistic effect of interlayer and pore-structure engineering.Considering the facile preparation strategy,superior electrochemical performance and insightful mechanism investigations,this work may deepen the fundamental understandings of carbon-based PIBs and related energy storage devices like sodium-ion batteries,aluminum-ion batteries,electrochemical capacitors,and dual-ion batteries. 展开更多
关键词 potassium-ion batteries synergistic interlayer and pore-structure engineering theoretical calculations carbonaceous electrode ex situ Raman technique
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Balancing the anionic framework polarity for enhanced thermoelectric performance in YbMg_(2)Sb_(2) Zintl compounds 被引量:4
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作者 Zongwei Zhang Xinyu Wang +14 位作者 Yijie liu Chen Chen Honghao Yao Li Yin Xiaofang Li Shan Li Fan Zhang Fengxian Bai Jiehe Sui Bo Yu Feng Cao xingjun liu Jun Mao Guoqiang Xie Qian Zhang 《Journal of Materiomics》 SCIE EI 2019年第4期583-589,共7页
1-2-2-type Zintl phase compound has aroused great interest for potential thermoelectric applications.However,YbMg_(2)Sb_(2) is seldom studied due to the very low electrical conductivity resulting from the large differ... 1-2-2-type Zintl phase compound has aroused great interest for potential thermoelectric applications.However,YbMg_(2)Sb_(2) is seldom studied due to the very low electrical conductivity resulting from the large difference in the electronegativity between Mg and Sb.In this paper,we adjust the covalently bonded network of MgeSb by replacing part of the Mg with Zn which has the electronegativity closer to that of Sb.The decreased polarity in the anionic framework offers more free distance for electrons for the enhanced Hall mobility and electrical conductivity.Together with the increased point defect and the decreased lattice thermal conductivity by introduction of Zn,the maximum ZT value of ~0.8 at 773 K is achieved in YbMg_(0.9)Zn_(1.1)Sb_(2) which is~100% enhancement compared with that of YbMg_(2)Sb_(2). 展开更多
关键词 THERMOELECTRIC Zintl phase YbMg_(2)Sb_(2) Polarity ELECTRONEGATIVITY
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Phase Boundary Mapping in ZrNiSn Half-Heusler for Enhanced Thermoelectric Performance 被引量:3
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作者 Xiaofang Li Pengbo Yang +13 位作者 Yumei Wang Zongwei Zhang Dandan Qin Wenhua Xue Chen Chen Yifang Huang Xiaodong Xie Xinyu Wang Mujin Yang Cuiping Wang Feng Cao Jiehe Sui xingjun liu Qian Zhang 《Research》 EI CAS 2020年第1期760-768,共9页
The solubility range of interstitial Ni in the ZrNi1+xSn half-Heusler phase is a controversial issue,but it has an impact on the thermoelectric properties.In this study,two isothermal section phase diagrams of the Zr-... The solubility range of interstitial Ni in the ZrNi1+xSn half-Heusler phase is a controversial issue,but it has an impact on the thermoelectric properties.In this study,two isothermal section phase diagrams of the Zr-Ni-Sn ternary system at 973K and 1173 K were experimentally constructed based on the binary phase diagrams of Zr-Ni,Zr-Sn,and Ni-Sn.The thermodynamic equilibrium phases were obtained after a long time of heating treatment on the raw alloys prepared by levitation melting.Solubilities of x<0:07 at 973 K and x<0:13 at 1173 K were clearly indicated.An intermediate-Heusler phase with a partly filled Ni void was observed,which is believed to be beneficial to the lowered lattice thermal conductivity.The highest ZT value~0:71 at 973 K was obtained for ZrNi_(1.11)Sn_(1.04).The phase boundary mapping provides an important instruction for the further optimization of ZrNiSn-based materials and other systems. 展开更多
关键词 ZrNi FILLED SOLUBILITY
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Unsupervised machine learning for discovery of promising half-Heusler thermoelectric materials 被引量:2
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作者 Xue Jia Yanshuai Deng +12 位作者 Xin Bao Honghao Yao Shan Li Zhou Li Chen Chen Xinyu Wang Jun Mao Feng Cao Jiehe Sui Junwei Wu Cuiping Wang Qian Zhang xingjun liu 《npj Computational Materials》 SCIE EI CSCD 2022年第1期306-314,共9页
hermoelectric materials can be potentially applied to waste heat recovery and solid-state cooling because they allow a direct energy conversion between heat and electricity and vice versa.The accelerated materials des... hermoelectric materials can be potentially applied to waste heat recovery and solid-state cooling because they allow a direct energy conversion between heat and electricity and vice versa.The accelerated materials design based on machine learning has enabled the systematic discovery of promising materials.Herein we proposed a successful strategy to discover and design a series of promising half-Heusler thermoelectric materials through the iterative combination of unsupervised machine learning with the labeled known half-Heusler thermoelectric materials.Subsequently,optimized zT values of~0.5 at 925 K for p-type Sc_(0.7)Y_(0.3)NiSb_(0.97)Sn_(0.03)and~0.3 at 778 K for n-type Sc_(0.65)Y_(0.3)Ti_(0.05)NiSb were experimentally achieved on the same parent ScNiSb. 展开更多
关键词 LEARNING DISCOVERY LER
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Enhanced spectral splitting in a novel solar spectrum optical splitter based on one dimensional photonic crystal heterostructure 被引量:2
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作者 Dong Wei Feng Cao +5 位作者 Zuoxu Wu Yijie liu Jian Wang Qingmei Wang xingjun liu Qian Zhang 《Journal of Materiomics》 SCIE EI 2021年第3期648-655,共8页
Controlling the distribution of solar spectrum in different bands would boost the energy harvesting efficiency and optimize the energy dispatchability.1D photonic crystal with intrinsic optical band gap can be used to... Controlling the distribution of solar spectrum in different bands would boost the energy harvesting efficiency and optimize the energy dispatchability.1D photonic crystal with intrinsic optical band gap can be used to split the solar spectrum for hybrid photovoltaic/thermal solar applications.Here,we designed an efficient solar spectrum optical filter based on a cermet layer,Si/SiO_(2)1D photonic crystal,and top heterostructure layer.Compared with 1D photonic crystal structure,the 1D photonic crystal heterostructure with top YSZ layer can realize the reflectance of greater than 92%in PV band and the low average reflectance in two thermal bands by tuning the effective impedance of multilayer films.The enhanced reflectance in PV band results from the huge mismatching of impedance between free space and the heterostructure structure.The top dielectric layer can also be extended to other oxides. 展开更多
关键词 Solar spectral splitting 1D photonic crystal heterostructure Solar absorptance Effective impedance
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A flexible solid polymer electrolyte enabled with lithiated zeolite for high performance lithium battery 被引量:1
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作者 Zhiyu Ding Qiming Tang +3 位作者 Qi Zhang Penghui Yao xingjun liu Junwei Wu 《Nano Research》 SCIE EI CSCD 2023年第7期9443-9452,共10页
Solid-state lithium batteries using composite polymer electrolytes(CPEs)have attracted much attention owing to their higher safety compared to liquid electrolytes and flexibility compared to ceramic electrolytes.Howev... Solid-state lithium batteries using composite polymer electrolytes(CPEs)have attracted much attention owing to their higher safety compared to liquid electrolytes and flexibility compared to ceramic electrolytes.However,their unsatisfactory lithium-ion conductivity still limits their development.Herein,a high ion conductive CPE with multiple continuous lithium pathways is designed.This new electrolyte consists of poly(vinylidene fluorideco-hexafluoropropylene)(PVDF-HFP)and lithiated X type zeolite(Li-X),which possesses a high ionic conductivity(1.98×10^(-4)S/cm),high lithium transference number(t_(Li^(+))=0.55),wide electrochemical window(4.7 V),and excellent stability against the lithium anode.Density functional theory(DFT)calculation confirms that the Lewis acid sites in zeolite can graft with N,N-dimethylformamide(DMF)and PVDF-HFP chains,resulting in decreased crystallinity of polymer and providing rapid Li+transmission channels.When used in a full cell,the solid Li|Li-X-3%|LiFePO_(4) cell displays excellent cycling stability and rate performance at room temperature and 60℃.Furthermore,pouch cells with the Li-X-3%electrolyte exhibit brilliant safety under extreme conditions,such as folding and cutting.Thus,this proposed zeolite-PVDF-HFP CPE represents a promising potential in the application of making a safer,higher performing,and flexible solid-state lithium battery. 展开更多
关键词 solid-state lithium batteries composite polymer electrolytes ZEOLITE poly(vinylidene fluorideco-hexafluoropropylene)(PVDF-HFP) FLEXIBLE
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