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Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

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Chinese Physics B 2014年第8期23卷 444-451页

作者： T.Djaafri A.Djaafri A.Elias G.Murtaza R.Khenata R.Ahmed s.bin omran D.Rached Department of Physics Faculty of Science Dr Tahar Moulay University Modeling Laboratory Department of Physics Islamia College Peshawar LPQ3M Laboratory Department of Physics Faculty of Science and Technology Mascara University Department of Physics Faculty of Science Universiti Teknologi MalaysiaUTM Skudai Department of Physics and Astronomy College of Science King Saud University Department of Physics Faculty of Science Djillali Liabes University

First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOs） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.

关键词： half-Heusler alloys half-metallic behavior magnetism thermodynamic properties first principlesmethods

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Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe): An ab initio study

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Journal of Rare Earths 2024年第3期42卷 562-569,I0005页

作者： Hayat Ullah Azra sarwar sajad Ali Rabah Khenata Abdelmadjid Bouhemadou saad bin-omran Department of Physics Women University of Azad Jammu&Kashmir Bagh 10250Pakistan Department of Physics Abdul Wali Khan UniversityMardan23200KPPakistan LPQ3M Laboratory Institute of Science and TechnologyUniversity of Mascara29000MascaraAlgeria Laboratory for Developing New Materials and Their Characterization Farhat Abbas University Setif l19000SetifAlgeria Department of Physics and Astronomy College of ScienceKing Saud UniversityP.O.Box 2455Riyadh11451Saudi Arabia

Computational calculations using density functional theory(DFT) were performed for the first time using the full potential linearized augmented plane wave plus local orbital method(FP-LAPW + LO) to determine the structural, elastic, electronic and magnetic properties of europium-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe). The exchange correlation potentials of GGA along with some analytical methods were adopted for the computation of structural and elastic properties. Moreover, the GGA + U formalism was also added for obtaining more precise electronic and magnetic properties, particularly to address the Eu-4f and Y-3d orientations in the spin-polarized double cell symmetry. The observed lattice parameters of these compounds are consistent with experiment. The observed bulk moduli predict that EuCrO_(3) is harder and less compressible than EuMnO_(3) and EuFeO_(3). The calculated tolerance factors of these compounds are within the cubic symmetry range. Our computed critical radius of EuCrO_(3) shows that EuCrO_(3) has a larger migration energy. Based on their elastic properties, these compounds are ductile in nature. We also computed the thermal properties of these compounds. The band structures and density of states show that these compounds are metallic in character. The lowest ground state energy and magnetic moments of these compounds expose their ferromagnetic nature. The metallic nature and strong ferromagnetism of these compounds make them promising applicants for application in spintronic.

关键词： Perovskites GGA+U Elastic constants Band structure Magnetic moments Rare earths

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Collective Molecular Machines: Multidimensionality and Reconfigurability

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Nano-Micro Letters 2024年第8期16卷 309-340页

作者： bin Wang Yuan Lu Department of Chemical Engineering Tsinghua UniversityBeijing 100084People’s Republic of China Key Laboratory of Industrial Biocatalysis Ministry of EducationTsinghua UniversityBeijing 100084People’s Republic of China

Molecular machines are key to cellular activity where they are involved in converting chemical and light energy into efficient mechanical *** the last 60 years,designing molecular structures capable of generating unidirectional mechanical motion at the nanoscale has been the topic of intense *** progress has been made,attributed to advances in various fields such as supramolecular chemistry,biology and nanotechnology,and ***,individual molecular machines are only capable of producing nanometer work and generally have only a single *** order to address these problems,collective behaviors realized by integrating several or more of these individual mechanical units in space and time have become a new *** this review,we comprehensively discuss recent developments in the collective behaviors of molecular *** particular,collective behavior is divided into two *** is the appropriate integration of molecular machines to efficiently amplify molecular motions and deformations to construct novel functional *** other is the construction of swarming modes at the supramolecular level to perform nanoscale or microscale *** discuss design strategies for both modes and focus on the modulation of features and ***,in order to address existing challenges,the idea of transferring experience gained in the field of micro/nano robotics is presented,offering prospects for future developments in the collective behavior of molecular machines.

关键词： Molecular machines Collective control Collective behaviors DNA Biomolecular motors

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The Immense Impact of Reverse Edges on Large Hierarchical Networks

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Engineering 2024年第5期36卷 240-249页

作者： Haosen Cao bin-bin Hu Xiaoyu Mo Duxin Chen Jianxi Gao Ye Yuan Guanrong Chen Tamás Vicsek Xiaohong Guan Hai-Tao Zhang MOE Engineering Research Center of Autonomous Intelligent Unmanned systems State Key Laboratory of Intelligent Manufacturing Equipment and TechnologySchool of Artificial Intelligence and AutomationHuazhong University of Science and TechnologyWuhan 430074China school of Mechanical and Aerospace Engineering Nanyang Technological UniversitySingapore 639798Singapore Jiangsu Key Laboratory of Networked Collective Intelligence School of MathematicsSoutheast UniversityNanjing 210096China Department of Computer science Rensselaer Polytechnic InstituteTroyNY 12180USA Department of Electronic Engineering City University of Hong KongHong Kong 999077China Department of Biological Physics Eötvös UniversityBudapest 1117Hungary MOE Key Laboratory for Intelligent Networks and Network security School of Automation Science and EngineeringXi’an Jiaotong UniversityXi’an 710049China

Hierarchical networks are frequently encountered in animal groups,gene networks,and artificial engineering systems such as multiple robots,unmanned vehicle systems,smart grids,wind farm networks,and so *** structure of a large directed hierarchical network is often strongly influenced by reverse edges from lower-to higher-level nodes,such as lagging birds’howl in a flock or the opinions of lowerlevel individuals feeding back to higher-level ones in a social *** study reveals that,for most large-scale real hierarchical networks,the majority of the reverse edges do not affect the synchronization process of the entire network;the synchronization process is influenced only by a small part of these reverse edges along specific *** surprisingly,a single effective reverse edge can slow down the synchronization of a huge hierarchical network by over 60%.The effect of such edges depends not on the network size but only on the average in-degree of the involved *** overwhelming majority of active reverse edges turn out to have some kind of“bunching”effect on the information flows of hierarchical networks,which slows down synchronization *** finding refines the current understanding of the role of reverse edges in many natural,social,and engineering hierarchical networks,which might be beneficial for precisely tuning the synchronization rhythms of these *** study also proposes an effective way to attack a hierarchical network by adding a malicious reverse edge to it and provides some guidance for protecting a network by screening out the specific small proportion of vulnerable nodes.

关键词： synchronizability Large hierarchical networks Reverse edges Information flows Complex networks

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Visible-frequency nonvolatile reconfigurable Janus metasurfaces for dual-wavelength-switched and spin-asymmetric holograms

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Photonics Research 2024年第2期12卷 356-368页

作者： HUAN YUAN ZHEQIANG ZHONG bin ZHANG College of Electronics and Information Engineering Sichuan UniversityChengdu 610064China Big Data Analysis and Fusion Application Technology Engineering Laboratory of sichuan Province Chengdu 610065China

Janus metasurface holography with asymmetric transmission characteristics provides new degrees of freedom for multiplexing ***,earlier metasurfaces with asymmetrical transmission faced limitations in terms of tunability and *** this study,we propose a metasurface color holographic encryption scheme with dynamic switching and asymmetric transmission at visible frequencies using a low-loss nonvolatile optical phase-change material,sb_(2)s_(3).Using a modified holographic optimization strategy,we achieved highfidelity asymmetric holographic imaging of a nanostructured *** controlling the incident direction and wavelength of visible light,as well as the level of crystallization of sb_(2)s_(3),this reconfigurable metasurface enables the precise manipulation of tunable color holographic image *** particular,in the semi-crystalline state of sb_(2)s_(3),the encoded information can be securely encrypted using a two-channel color-holographic image,whereas only a preset camouflaged image is displayed in the crystalline or amorphous state of sb_(2)s_(3).The proposed multiencrypted Janus metasurface provides a potential approach for dynamic holographic displays with ultrahigh capacity,holographic encryption,and information storage.

关键词： holographic asymmetric visible

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On the two-layer high-level Green-Naghdi model in a general form

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Journal of Hydrodynamics 2024年第1期36卷 78-86页

作者： bin-bin Zhao Tian-yu Zhang Zhan Wang Wen-yang Duan Alexander Chesnokov Natalia shmakova College of shipbuilding Engineering Harbin Engineering UniversityHarbin150001China Qingdao Innovation and Development Center of Harbin Engineering University Qingdao266000China Lavrentyev Institute of Hydrodynamics NovosibirskRussia

The traditional high-level Green-Naghdi(HLGN)model,which uses the polynomial as the shape function to approximate the variation of the horizontal-and vertical-velocity components along the vertical direction for each-fluid layer,can accurately describe the large-amplitude internal waves in a two-layer system for the shallow configuration(h_(2)/λ■1,h_(1)/λ■1).However,for the cases of the deep configuration(h_(2)/λ■1,h_(1)/λ=O(1)),higher-order polynomial is needed to approximate the variation of the velocity components along the vertical direction for the lower-fluid ***,however,introduces additional unknowns,leading to a significant increase in computational *** paper,for the first time,derives a general form of the HLGN model for a two-layer fluid system,where the general form of the shape function is used during the *** obtaining the general form of the two-layer HLGN equations,corresponding solutions can be obtained by determining the reasonable shape ***-amplitude internal solitary waves in a deep configuration are studied by use of two different HLGN *** of the two HLGN models shows that the polynomial as the shape function for the upper-fluid layer and the production of exponential and polynomial as the shape function for the lower-fluid layer is a good *** comparing with Euler’s solutions and the laboratory measurements,the accuracy of the two-layer HLGN model is verified.

关键词： High-level Green-Naghdi(HLGN)model general form internal waves deep configuration

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Electrochemical anodic oxidation assisted fabrication of memristors

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International Journal of Extreme Manufacturing 2024年第3期6卷 250-272页

作者： shuai-bin Hua Tian Jin Xin Guo school of Materials science and Engineering State Key Laboratory of Material Processing and Die&Mould TechnologyHuazhong University of Science and TechnologyWuhan 430074People’s Republic of China

Owing to the advantages of simple structure,low power consumption and high-density integration,memristors or memristive devices are attracting increasing attention in the fields such as next generation non-volatile memories,neuromorphic computation and data ***,the deposition of memristive films often requires expensive equipment,strict vacuum conditions,high energy consumption,and extended processing *** contrast,electrochemical anodizing can produce metal oxide films quickly(e.g.10 s) under ambient *** means of the anodizing technique,oxide films,oxide nanotubes,nanowires and nanodots can be fabricated to prepare *** film thickness,nanostructures,defect concentrations,etc,can be varied to regulate device performances by adjusting oxidation parameters such as voltage,current and *** memristors fabricated by the anodic oxidation technique can achieve high device consistency,low variation,and ultrahigh yield *** article provides a comprehensive review of the research progress in the field of anodic oxidation assisted fabrication of ***,the principle of anodic oxidation is introduced;then,different types of memristors produced by anodic oxidation and their applications are presented;finally,features and challenges of anodic oxidation for memristor production are elaborated.

关键词： anodic oxidation anodized aluminium oxide memristor resistive switching electrical properties

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Evaluation of frictional pressure drop correlations for air-water and air-oil two-phase flow in pipeline-riser system

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Petroleum science 2024年第2期21卷 1305-1319页

作者： Nai-Liang Li bin Chen school of Low-carbon Energy and Power Engineering China University of Mining and TechnologyXuzhou221116JiangsuChina state Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an710049ShaanxiChina

Accurate prediction of the frictional pressure drop is important for the design and operation of subsea oil and gas transporting system considering the length of the pipeline. The applicability of the correlations to pipeline-riser flow needs evaluation since the flow condition in pipeline-riser is quite different from the original data where they were derived from. In the present study, a comprehensive evaluation of 24prevailing correlation in predicting frictional pressure drop is carried out based on experimentally measured data of air-water and air-oil two-phase flows in pipeline-riser. Experiments are performed in a system having different configuration of pipeline-riser with the inclination of the downcomer varied from-2°to-5°to investigated the effect of the elbow on the frictional pressure drop in the riser. The inlet gas velocity ranges from 0.03 to 6.2 m/s, and liquid velocity varies from 0.02 to 1.3 m/s. A total of885 experimental data points including 782 on air-water flows and 103 on air-oil flows are obtained and used to access the prediction ability of the correlations. Comparison of the predicted results with the measured data indicate that a majority of the investigated correlations under-predict the pressure drop on severe slugging. The result of this study highlights the requirement of new method considering the effect of pipe layout on the frictional pressure drop.

关键词： Frictional pressure drop Pipeline-riser Gas-liquid two-phase flow severe slugging Correlation

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Multi-scenario simulation of the Impact of Land Use Change on the Ecosystem service Value in the suzhou-Wuxi-Changzhou Metropolitan Area,China

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Chinese Geographical science 2024年第1期34卷 79-92页

作者： WANG bin HU Chunguang ZHANG Yushuo Department of Tourism Management Soochow UniversitySuzhou215123China Academy of Culture and Tourism Research Soochow UniversitySuzhou215123China school of Architecture and Urban Planning Huazhong University of Science and TechnologyWuhan430074China Hubei Engineering and Technology Research Center of Urbanization Wuhan430074China Faculty of Culture Tourism Shanxi University of Finance and EconomicsTaiyuan030006China

As the most economically developed metropolitan area in China’s Yangtze River Delta,the rapid changing land use patterns of suzhou-Wuxi-Changzhou(su-Xi-Chang) metropolitan area have profound impacts on the ecosystem service value(EsV).Based on the patterns of land use change and the EsV change in su-Xi-Chang metropolitan area from 2000 to 2020,we set up four scenarios:natural development scenario,urban development scenario,arable land protection scenario and ecological protection scenario,and simulated the impact of land use changes on the EsV in these *** results showed that:1) the area of built-up land in the su-XiChang metropolitan area increased significantly from 2000 to 2020,and the area of other types of land *** land underwent the highest transfer-out area,and was primarily converted into built-up *** total EsV of su-Xi-Chang metropolitan area increased initially then declined from 2000–2020,and the value of almost all individual ecosystem services decreased.2) Population density,GDP per area,night lighting intensity,and road network density can negatively impact the EsV.3) The total EsV loss under the natural development and urban development scenarios was high,and the expansion of the built-up land and the drastic shrinkage of the arable land contributed to the EsV decline under both *** total EsV under arable land protection and ecological protection scenarios increases,and therefore these scenarios are suitable for future land use optimization in *** study could provide a certain reference for land use planning and allocation,and offer guidance for the rational allocation of land resources.

关键词： multiple scenarios land use simulation ecosystem service value(EsV) Patch-Generating Land Use simulation(PLUs)model suzhou-Wuxi-Changzhou(su-Xi-Chang)metropolitan area

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An Electrochemical Perspective of Aqueous Zinc Metal Anode

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Nano-Micro Letters 2024年第1期16卷 274-312页

作者： Huibo Yan songmei Li Jinyan Zhong bin Li school of Materials science and Engineering Beihang UniversityBeijing 100191People’s Republic of China

Based on the attributes of nonflammability,environmental benignity,and cost-effectiveness of aqueous electrolytes,as well as the favorable compatibility of zinc metal with them,aqueous zinc ions batteries(AZIBs)become the leading energy storage candidate to meet the requirements of safety and low ***,aqueous electrolytes,acting as a double-edged sword,also play a negative role by directly or indirectly causing various parasitic reactions at the zinc anode *** reactions include hydrogen evolution reaction,passivation,and dendrites,resulting in poor Coulombic efficiency and short lifespan of AZIBs.A comprehensive review of aqueous electrolytes chemistry,zinc chemistry,mechanism and chemistry of parasitic reactions,and their relationship is ***,the understanding of strategies for suppressing parasitic reactions from an electrochemical perspective is not profound *** this review,firstly,the chemistry of electrolytes,zinc anodes,and parasitic reactions and their relationship in AZIBs are deeply ***,the strategies for suppressing parasitic reactions from the perspective of enhancing the inherent thermodynamic stability of electrolytes and anodes,and lowering the dynamics of parasitic reactions at Zn/electrolyte interfaces are ***,the perspectives on the future development direction of aqueous electrolytes,zinc anodes,and Zn/electrolyte interfaces are presented.

关键词： Aqueous zinc ions batteries Parasitic reactions Aqueous electrolyte Zinc anode

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