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Enhanced Intertwined Spin and Charge Orders in the t–J Model in a Small J Case

Chinese physics Letters 2023年第3期40卷 41-44页

作者：张渝梅佳伟陈伟强 Department of Physics and Shenzhen Institute for Quantum Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

The one-band t–J model captures strong correlations in cuprate high-temperature *** accounts for the various intertwined spin and charge orders,and the superconductivity in the phase *** see the correlation effect on the intertwined orders,we implement the density matrix renormalization group method to simulate the t–J model in a small J case with t/J=10,which is in a deeper Mott region than that with t/J?3 in cuprate superconducting *** examine the results on a six-leg lattice with both the nearest and next-nearest-neighbor hoppings and antiferromagnetic coupling,and find the absence of superconductivity and enhanced intertwined spin and charge orders in the phase *** the stripe phases,we find a new SDW+CDW phase in which the spin modulation is a(π,π)antiferromagnetism,while the wavelength of the charge modulation is shorter than that of the stripe *** results suggest the enhanced intertwined orders and suppressed superconductivity in the deep Mott region.

关键词： compounds orders superconductivity

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Dimensionality-mediated type-II Dirac semimetal to quantum spin Hall insulator phase transition in TiC

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Physical Review B 2024年第11期110卷 115129页

作者： Ali Sufyan Hasan M. Abdullah J. Andreas Larsson Applied Physics Division of Materials Science Department of Engineering Sciences and Mathematics Department of Physics

We present first-principles results on monolayer (ML) and bulk titanium carbide (TiC) exhibiting dual topological characteristics: a quantum spin Hall insulator state in two-dimensional ML and a type-II Dirac semimetal state in its three-dimensional bulk form. The nontrivial nature of ML TiC is confirmed through the calculation of a Z2 invariant, spin Hall conductivity, and edge states. The edge band structure of ML TiC displays a single pair of gapless edge states at the M point. The insulating topological phase in ML TiC is driven by a band inversion around the M point involving Ti-d orbitals, with a nontrivial band gap of 0.47 eV. Our findings also indicate that ML TiC possesses excellent dynamical and thermal stability. Moreover, the bulk, ML hollow sphere arrays, and a 4-nm-thick film of TiC have already been synthesized, suggesting the high feasibility of the experimental synthesizing of ML TiC. On the other hand, we demonstrate that the bulk TiC hosts both a type-II Dirac cone and a topological nodal surface without spin-orbit coupling, protected by a combined symmetry of inversion and time reversal. The presence of spin-orbit coupling removes the nodal surface while preserving the type-II Dirac cone. Surface states connecting bulk Dirac nodes in bulk TiC can be readily observed, making the surface characteristics easily detectable in experiments.

关键词： Edge states Electronic structure First-principles calculations Topological materials

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Recent Trends in the Use of Nanomaterials for Wastewater Treatment: A Minireview 2

Recent Trends in the Use of Nanomaterials for Wastewater Tre...

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2nd International Conference on Multidisciplinary engineering and Applied science, ICMEAS 2023

作者： Saliu, Halima Annan, Ebenezer Bello, Abdulhakeem Aperebo, Michael African University of Science and Technology Department of Materials Science and Engineering Abuja Nigeria University of Ghana Department of Materials Science and Engineering Accra Ghana University of Science and Technology Department of Physics African Abuja Nigeria

ISBN: (纸本)9798350358834

Man's life depends on water in many ways. Worldwide industrialization and water resource exploitation have accelerated during the past few decades. Heavy metals and other pollutants., including effluent wastewater., are released into water streams as a result of industrial activity all over the world. Due to their toxicity., these contaminants are thought to be hazardous to both man and the environment and lower the quality of water. Even in low concentrations., heavy metals can be extremely harmful to living things. Numerous methods have been investigated for treating wastewater for many years. However., the discipline of nanotechnology has recently shown the world how to solve the issue of wastewater treatment using creative and practical methods. © 2023 IEEE.

关键词： Heavy metals

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Optoelectronic and anti-cancerous activity of Indole-7-carboxaldehyde

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Optical and Quantum Electronics 2025年第1期57卷 1-23页

作者： Lakhera, Shradha Rana, Meenakshi Dhuliya, Vivek Chowdhury, Papia Department of Physics School of Sciences Uttarakhand Open University Uttarakhand Haldwani263139 India Uttarakhand Haridwar249404 India Department of Physics and Materials Science and Engineering Jaypee Institute of Information Technology Uttar Pradesh Noida201309 India

Organic compounds have earned remarkable attention in the field of optoelectronics. Their flexible properties make them of high utility. Herein, we have tried to demonstrate the optoelectronic and biological importance of an organic indole derivative Indole-7-carboxaldehyde (I7C) with the help of density functional theory. Different applications like nonlinear optics (NLO), photovoltaics, light emitting activity, gas sensing, and anti-viral activity of I7C have been covered in this study. The high value of first-order hyperpolarizability (491.54 au) helped in the determination of the I7C as a potential NLO material. Different photovoltaic characteristics calculated for I7C like open-circuit voltage (2.33 V), fill factor (0.93), and light harvesting efficiency (42%), were eligible to justify the superior characteristics of I7C to be used as photosensitizing material in photovoltaic devices. The computed values of hole and electron reorganization energies are − 175.34 eV and − 171.43 eV respectively and radiative lifetime of 2.04 ns supported the light-emitting behavior of I7C. The ammonia sensing capability of the I7C was determined using the adsorption energy (540.14 eV). Finally, the molecular docking analysis of I7C with carcinogenetic protein cytochrome P450 2A6 enzyme gave the well-inhibiting efficiency of I7C against the cancer proteins and justifies the anti-cancerous nature of I7C. Thus, the overall study was successful in theoretically predicting the optoelectronic and biological importance of the title molecule. © The Author(s), under exclusive licence to Springer science+Business Media, LLC, part of Springer Nature 2025.

关键词： Laser beams

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Optimized CeO_(2) Nanowires with Rich Surface Oxygen Vacancies Enable Fast Li-Ion Conduction in Composite Polymer Electrolytes

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Energy & Environmental materials 2023年第1期6卷 218-223页

作者： Lu Gao Nan Wu Nanping Deng Zhenchao Li Jianxin Li Yong Che Bowen Cheng Weimin Kang Ruiping Liu Yutao Li State Key Laboratory of Separation Membranes and Membrane Processes/National Center for International Joint Research on Separation Membranes School of Textile Science and EngineeringTiangong UniversityTianjin 300387China Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinAustin TX 78712USA Department of Materials of Science and Engineering China University of Mining and Technology(Beijing)Beijing 100083China Enpower Energy Corp. Beijing 102600China

Low-cost and flexible solid polymer electrolytes are promising in all-solid-state Li-metal batteries with high energy density and ***,both the low room-temperature ionic conductivities and the small Li^(+)transference number of these electrolytes significantly increase the internal resistance and overpotential of the ***,we introduce Gd-doped CeO_(2) nanowires with large surface area and rich surface oxygen vacancies to the polymer electrolyte to increase the interaction between Gd-doped CeO_(2) nanowires and polymer electrolytes,which promotes the Li-salt dissociation and increases the concentration of mobile Li ions in the composite polymer *** optimized composite polymer electrolyte has a high Li-ion conductivity of 5×10^(-4)4 S cm^(-1) at 30℃ and a large Li+transference number of ***,the composite polymer electrolytes have excellent compatibility with the metallic lithium anode and high-voltage LiNi_(0.8)Mn _(0.1)Co_(0.1)O_(2)(NMC)cathode,providing the stable cycling of all-solid-state batteries at high current densities.

关键词： composite polymer electrolytes,Gd-doped CeO_(2)nanowires Li-ion conduction oxygen vacancies surface interaction

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Multi-objective optimization of ultra-high performance concrete based on life-cycle assessment and machine learning methods

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Frontiers of Structural and Civil engineering 2025年第1期19卷 143-161页

作者： Min WANG Mingfeng DU Xiaoying ZHUANG Hui LV Chong WANG Shuai ZHOU China Merchants Chongqing Communications Technology Research and Design Institute Co. Ltd.Chongqing 400067China College of Materials Science and Engineering Chongqing UniversityChongqing 400045China Department of Mathematics and Physics Leibniz Universität HannoverHannover 30167Germany Department of Geotechnical Engineering College of Civil EngineeringTongji UniversityShanghai 200092China

Ultra-high performance concrete(UHPC)has gained a lot of attention lately because of its remarkable properties,even if its high cost and high carbon emissions run counter to the current development *** lower the cost and carbon emissions of UHPC,this study develops a multi-objective optimization framework that combines the non-dominated sorting genetic algorithm and 6 different machine learning methods to handle this *** key features of UHPC are filtered using the recursive feature elimination approach,and Bayesian optimization and random grid search are employed to optimize the hyperparameters of the machine learning prediction *** optimal mix ratios of UHPC are found by applying the multi-objective algorithm non-dominated sorting genetic algorithm-Ⅲ and multiobjective evolutionary algorithm based on adaptive geometric *** results are evaluated by technique for order preference by similarity to ideal solution and validated by *** outcomes demonstrate that the compressive strength and slump flow of UHPC are correctly predicted by the machine learning *** multiobjective optimization produces Pareto fronts,which illustrate the trade-off between the mix’s compressive strength,slump flow,cost,and environmental sustainability as well as the wide variety of possible *** research contributes to the development of cost-effective and environmentally sustainable UHPC,and aids in robust,intelligent,and sustainable building practices.

关键词： ultra-high performance concrete machine learning multi-objective optimization life-cycle assessment

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Microstructural and electrochemical behaviour of severely surface-deformed 316L steel manufactured by conventional and selective laser melting routes

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materials science and Technology (United Kingdom) 2024年第17期40卷 1268-1284页

作者： Kumar, Vikesh Kumbhar, Nilesh K. Joshi, Manoj D. Ma, Yuan-Ron Singh, Indrasen Hosmani, Santosh S. Department of Metallurgical Engineering and Materials Science Indian Institute of Technology Indore Indore India Department of Mechanical Engineering Marathwada Mitra Mandal's College of Engineering Pune India Department of Physics National Dong Hwa University Hualien Taiwan Department of Mechanical Engineering Indian Institute of Technology Indore Indore India

This study thoroughly examines the influence of conventional and selective laser melting (SLM) routes and surface mechanical attrition treatment (SMAT) on the microstructural and electrochemical properties of 316L steel. Compared to wrought specimens, the SLM specimens exhibit significantly smaller grains (∼41 vs. ∼83 µm) and higher dislocation density (∼7.2 × 1013 vs. ∼3.7 × 1012 m−2). Both specimens show nearly doubled surface hardness after SMAT, with the SLM surface displaying a ∼30 nm grain size and minimal α’ phase. The microstructure significantly influences passivation and corrosion behaviour. The SLM specimens exhibit superior electrochemical characteristics to wrought counterparts in SMATed (0.00299 mmpy) and non-SMATed (0.00771 mmpy) conditions. SMAT effectively eliminates surface porosity, enhancing the passivation and corrosion resistance of SLM steel. © The Author(s) 2024.

关键词： X ray photoelectron spectroscopy

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Nitrogen doped hollow carbon nanospheres as efficient polysulfide restricted layer on commercial separators for high-performance lithium-sulfur batteries

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Chinese Chemical Letters 2023年第2期34卷 613-617页

作者： Yue Zhao Zhi Gu Wei Weng Dan Zhou Ziqiang Liu Wentong Fan Shungui Deng Hao He Xiayin Yao Key Laboratory of Material Physics Ministry of EducationSchool of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450001China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo 315201China Department of Chemical and Environmental Engineering Faculty of Science and EngineeringUniversity of NottinghamNingbo 315100China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Chongqing Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology College of Materials Science and EngineeringYangtze Normal UniversityChongqing 408100China

The polysulfide shuttle limits the development of lithium-sulfur(Li-S) batteries with high energy density and long lifespan. Herein, nitrogen doped hollow carbon nanospheres(NHCS) derived from polymerization of dopamine on SiO_(2)nanospheres are employed to modify the commercial polypropylene/polyethylene/polypropylene tri-layer separators(PP/PE/PP@NHCS). The abundant nitrogen heteroatoms in NHCS exhibit strong chemical adsorption toward polysulfides, which can effectively suppress the lithium polysulfides shuttle and further enhance the utilization of active sulfur. Lithium-sulfur batteries employing the PP/PE/PP@NHCS deliver an initial discharge capacity of 1355 mAh/g and retain high capacity of 921 mAh/g after 100 cycles at 0.2 C. At a high rate of 2 C, the lithium-sulfur batteries exhibit capacity of 461 mAh/g after 1000 cycles with a capacity fading rate of 0.049% per cycle. This work demonstrates that the NHCS coated PP/PE/PP separator is promising for future commercial applications of lithium-sulfur batteries with improved electrochemical performances.

关键词： Nitrogen doped hollow carbon nanospheres Separator modification Shuffle effect Polysulfides Lithium-sulfur batteries

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Chalcogen-dependent catalytic properties of RuX2 (X = S/Se/Te) nanoparticles decorated carbon nanofibers for hydrogen evolution in acidic and alkaline media

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Nano Research 2024年第4期17卷 2528-2537页

作者： Chengkai He Yue Wei Jia Xu Yujie Wei Tao Wang Rongfei Liu Lvlv Ji Zhun Liu Sheng Wang School of Materials Science and Engineering Zhejiang Sci-Tech UniversityHangzhou 310018China Department of Physics Shaoxing UniversityShaoxing 312000China Zhejiang Kangjiesi New Material Technology Co. LTDZhuji 311800China

Transition metal dichalcogenides(TMDs),with the general formula MX_(2)(M=Mo/W/Fe/Co/Ni,etc.;X=S/Se/Te),have attracted extensive research interests for hydrogen evolution reaction(HER).Compared with numerous studies on noble-metal-free TMDs,the chalcogen-dependent HER catalytic properties of noble-metal-based TMDs are lack of sufficient research ***,a facile electrospinning-assisted synthetic strategy is proposed to synthesize ruthenium dichalcogenides(RuX_(2),X=S/Se/Te)nanoparticles decorated carbon nanofibers(CNFs).Benefiting from the identical nanofibrous morphology and exposed crystal planes of RuX_(2)(111),the catalytic activities of RuX_(2)@CNFs samples were investigated and compared in a fair and direct *** electrochemical measurements coupled with density functional theory calculations were carried out to probe their intrinsic HER catalytic activities,resulting in the catalytic activity order of RuS_(2)@CNFs>RuSe_(2)@CNFs>RuTe_(2)@CNFs in acidic media and that of RuS_(2)@CNFs>RuTe_(2)@CNFs>RuSe_(2)@CNFs in alkaline *** superior catalytic performance of RuS_(2)@CNFs mainly stems from the relative lower HER energy barriers and thereby the higher intrinsic catalytic activity of RuS_(2)(111),leading to ultralow overpotentials of 44 and 9 mV at 10 mA·cm^(-2) in acidic and alkaline media,***_(2)(111)is endowed with the more optimized Gibbs free energy of hydrogen adsorption(ΔGH*)than RuTe_(2)(111),but RuTe_(2)(111)shows enhanced catalytic property for H_(2)O dissociation and OH-desorption than RuSe_(2)(111),therefore,resulting in the altered catalytic activity sequences for RuSe_(2) and RuTe_(2) in acidic and alkaline media.

关键词： hydrogen evolution reaction transition metal dichalcogenides carbon nanofibers electrocatalysis catalytic activity

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Enhanced performance and reprocessability in polypropylene-lignin blends through plasma treatment

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Journal of Bioresources and Bioproducts 2025年第2期10卷 170-186页

作者： Emanuela Bellinetto Sofia Regoli Ruggero Barni Carmen Canevali Oussama Boumezgane Luca Zoia Claudia Riccardi Stefano Turri Gianmarco Griffini Department of Chemistry Materials and Chemical Engineering“Giulio Natta”Politecnico di MilanoMilano 20133Italy Department of Physics"Giuseppe Occhialini" Universitàdegli Studi di Milano-BicoccaMilano 20126Italy Department of Materials Science Universitàdegli Studi di Milano-BicoccaMilano 20125Italy Department of Earth and Environmental Science Universitàdegli Studi di Milano-BicoccaMilano 20126Italy

In this work,a new compatibilization strategy for polypropylene-lignin blends was presented,which did not rely on the use of solvents or other *** lignin was subjected to plasma treatment in an argon atmosphere employing a gliding-arc-tornado reactor *** effect of this process was evaluated using electron paramagnetic resonance spectroscopy,nu-clear magnetic resonance spectroscopy,differential scanning calorimetry,and thermogravimet-ric analysis,evidencing significant chemical-structural modifications in lignin,including an in-creased concentration of phenoxy radicals(60%)and depletion of hydroxyl functionalities(35%).Polypropylene-lignin blends incorporating 5%(w/w),10%(w/w),and 20%(w/w)of either pris-tine or plasma-treated lignin were then prepared by melt-blending in a twin-screw extruder,and their thermo-mechanical and rheological properties were investigated in *** a result of the plasma-induced modifications occurred in lignin,blends incorporating the plasma-treated material exhibited greater thermo-oxidative stability,more favorable viscoelastic response,sig-nificantly improved mechanical performance(137%and 294%strain at break for polypropy-lene(PP)containing 5%(w/w)and 10%(w/w)of treated lignin,respectively),and enhanced thermo-mechanical reprocessability(>95%retention of yield strength and strain at break after re-extrusion).This work provided the first demonstration of the effectiveness of plasma treatment as a viable and sustainable strategy to improve filler-matrix interactions in polypropylene-lignin blends without the use of solvents,chemical compatibilizers or additional wet-chemistry steps,paving the way for the development of lignin-based thermoplastic polyolefin materials with en-hanced thermo-mechanical characteristics and improved reprocessability.

关键词： Lignin Polypropylene Plasma Gliding arc tornado Compatibilization

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