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Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

Journal of materials science & Technology 2023年第10期141卷 236-244页

作者： Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Materials Science&Engineering Program University of California-RiversideRiverside92521CAUSA Department of Physics&Astronomy University of California-RiversideRiverside92521CAUSA Materials Science&Engineering Program Department of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA

Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional ***,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally *** enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first *** SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex *** DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关键词： CASM DFTB DFT Formation energy Convex hull

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High Performance Microwave Absorption Material Based on Metal-Backboned Polymer

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Chinese Journal of Polymer science 2024年第12期42卷 1881-1887,I0006页

作者： Jia-Ning Xu Kai-Wen Zeng Yi-Feng Zhang Yi-Bei Yang Zi-Wei Liu Yue Liu Jia-Jia Wang Kai-Lin Zhang Yan-Ru-Zhen Wu Hao Sun Hui-Sheng Peng State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceInstitute of Fiber Materials and Devicesand Laboratory of AdvancedMaterialsFudanUniversityShanghai200438China Frontiers Science Center for Transformative Molecules Schoolof Chemistry and Chemical Engineeringand Zhangjiang Institute for Advanced StudyShanghai JiaoTongUniversityShanghai200240China

Metal-backboned polymers with anisotropy microstructures are promising for conductive,optoelectronic,and magnetic functional ***,the structure-property relationships governing the interplay between the chemical structure and electromagnetic property of the metal-backboned polymer have been rarely *** we report a carbon/nickel hybrid from metal-backboned polymer to serve as electromagnetic wave-absorbing materials,which exhibit high microwave absorption capacity and tunable absorption *** presence of nickel backbones promote the generation of heterogeneous interfaces with carbon during calcination,thereby enhancing the wave-absorbing capacity of the carbon/nickel *** C/Ni hybrids show a minimal reflection loss of-49.1 dB at 13.04 GHz,and its frequency of the absorption band can be adjusted by controlling the thickness of the absorption layer.

关键词： Nickel Metal-backboned polymer Carbon Hybrid material

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Self-assembled Fe_(3)O_(4)nanoparticles on V2C MXene for enhanced supercapacitor and microwave absorption applications

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Journal of Advanced Ceramics 2025年第3期14卷 183-196页

作者： Qixun Xia Ranlu Miao Wen Guo Min Xia Libo Wang Qianku Hu Aiguo Zhou School of Materials Science and Engineering Henan Polytechnic UniversityJiaozuo 454003China Henan Province Expressway Efficient Energy Storage Technology and Application Engineering Research Center Zhengzhou 450121China Department of Macromolecular Science Fudan UniversityShanghai 200438China Henan Radio Requlation Information System Backup Center Zhengzhou 450008China

Rapid advancements in modern electronic devices necessitate the development of materials that can simultaneously provide efficient energy storage and effective microwave ***,a novel composite material was prepared via the self-assembly of Fe_(3)O_(4)nanoparticles on the surface of V2C *** composite exhibited characteristics suitable for supercapacitor and electromagnetic absorption applications,highlighting the synergistic relationship between energy storage and electromagnetic wave absorption *** electrochemical tests revealed that the specific capacity of the V_(2)C MXene/Fe_(3)O_(4)composite(42.67 mAh·g^(−1))considerably improved compared with those of the raw *** prepared V2C MXene/Fe_(3)O_(4)//V_(2)C MXene/Fe_(3)O_(4)symmetric supercapacitor(SSC)demonstrated an energy density of 44.8 Wh·L^(−1),a power density of 959.4 W·L−1,and a capacity retention of 80.14%after 8000 ***,the V2C MXene/Fe_(3)O_(4)composite exhibited an optimal reflection loss(RL)of−42.4 dB in the Ku band,with an effective absorption bandwidth of 1.9 GHz(14.6–16.5 GHz).This composite material has broad application potential in modern electronic devices owing to its high energy storage capacity and effective electromagnetic wave *** dual functionality improves device performance and offers a compact solution for energy storage and effective microwave absorption.

关键词： MXenes Fe_(3)O_(4) two-dimensional(2D)materials supercapacitors microwave absorption

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Interfacial-engineered robust and high performance flexible polylactic acid/polyaniline/MXene electrodes for high-perfarmance supercapacitors

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Journal of materials science & Technology 2024年第36期203卷 201-210页

作者： Zhaoyang Li Jiongru Li Bo Wu Huige Wei Hua Guo Zeinhom M.El-Bahy Baosheng Liu Muhun He Saad Melhi Xuetao Shi Saleh D.Mekkey Yunlong Sun Ben Bin Xu Zhanhu Guo Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization College of Chemical Engineering and Materials ScienceTianjin University of Science and TechnologyTianjin 300457China College of Light Industry Science and Engineering Tianjin University of Science and TechnologyTianjin 300457China Tianjin Key Laboratory of Multiplexed Identification for Port Hazardous Chemicals Tianjin University of Science and TechnologyTianjin 300457China Shaanxi Key Laboratory of Macromolecular Science and Technology School of Chemistry and Chemical EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Department of Chemistry Faculty of ScienceAl-Azhar UniversityNasr City 11884CairoEgypt College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan 030024China Department of Chemistry College of ScienceUniversity of BishaBisha61922Saudi Arabia Chemistry Department College of Sciences and ArtsNorthern Border UniversityRafha91911Saudi Arabia Department of Mechanical and Civil Engineering Faculty of Engineering and EnvironmentNorthumbria UniversityNewcastle Upon Tyne NE18STUK

Flexible supercapacitors with high mechanical strength,excellent flexibility,and high performance are highly desired to meet the increasing demands of flexible ***,the trade-offbetween mechanical and electrochemical properties remains *** this context,an interface-engineered strategy approach was proposed to construct polylactic acid(PLA)/polyaniline(PANI)/MXene(PPM)film electrodes for flexible supercapacitor *** the PPM electrode,the porous PLA prepared from the nonsolvent-induced-phase-separation method served as an ideal flexible substrate,providing excel-lent flexibility and high mechanical strength,whereas PANI as the coupling agent,enhanced the interfa-cial strength between PLA and the electroactive MXene that was firmly anchored and deposited on PLA through a facile layer-by-layer dip coating *** tensile strength at break,elongation at break,and toughness of PPM are 53.09 MPa,11.09%,and 4.12 MJ/m^(3),respectively,much higher than those of pure MXene(29.36 MPa,4.62%,and 0.75 MJ/m^(3)).At an optimum mass loading density of 3 mg cm−2 for MXene,the fabricated PPM3 film electrode achieved a high specific capacitance of 290.8 F g^(−1)at a cur-rent density of 1 A g^(−1)in the three-electrode setup,approximately 1.5 times that of 190.8 F g^(−1)for pure ***,the symmetric all-solid-state supercapacitor based on PPM3 film electrodes delivers a high specific capacitance of 193.7 F g^(−1)at a current density of 0.25 A g^(−1),with a corresponding high energy density of 9.3 Wh kg^(−1)at a power density of 291.3 W kg^(−1).The SC retains 86%of its original ca-pacitance even bent at 120°and also possesses an excellent fire-retardant ability,demonstrating its great potential for flexible and safe wearable electronics.

关键词： Flexible supercapacitors Porous polylactic acid MXene Interface engineering

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Spherical Magnetic Fe-Alginate Microgels Fabricated by Droplet-Microfluidics Combining with an External Crosslinking Approach and the Study of Their pH Dependent Fe^(3+) Release Behaviors

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Chinese Journal of Polymer science 2025年第2期43卷 289-302页

作者： Jie Chen Run-Yu Yu ai-Qi Wang Zhe-Yu Zhang Arezoo Ardekani Yuan-Du Hu Department of Materials Science and Engineering School of Physics Science and EngineeringBeijing Jiaotong UniversityBeijing100044China Guangdong Provincial Key Laboratory of Technique and Equipment for Macromolecular Advanced Manufacturing South China University of TechnologyGuangzhou510641China State Key Laboratory of Molecular Engineering of Polymers Fudan UniversityShanghai200438China Department of Mathematics School of Mechanical EngineeringPurdue University585 Purdue MallWest LafayetteIN47907-2088USA

Due to the rapid development and potential applications of iron(Ⅲ)-alginate(Fe-Alg)microgels in biomedical as well as environmental engineering,this study explores the preparation and characterization of spherical Fe-Alg microgels using droplet microfluidics combined with an external ionic crosslinking *** study focused on the role of Fe^(3+)and examined its effects on the physical/chemical properties of microgels under different ionic conditions and reduced or oxidized *** pH-dependent release behavior of Fe^(3+)from these microgels demonstrates their potential biomedical and environmental ***,the microgels can exhibit magnetism simply by utilizing in situ oxidation,which can be further used for targeted drug delivery and magnetic separation technologies.

关键词： Fe-alginate microgels Droplet microfluidics In situ oxidation Magnetism

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Recent advances in tip-enhanced Raman spectroscopy probe designs

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Nano Research 2023年第4期16卷 5555-5571页

作者： Da Xu Boqun Liang Yaodong Xu Ming Liu Department of Electrical and Computer Engineering University of California-RiversideRiversideCalifornia 92521USA Materials Science and Engineering program University of California-RiversideRiversideCalifornia 92521USA

Tip-enhanced Raman spectroscopy(TERS)imaging is a super-resolution imaging technique that features the merits of both surface-enhanced Raman spectroscopy(SERS)and scanning probe microscopy(SPM),such as the high chemical sensitivity from the former and the nanoscale spatial resolution from the *** advantages make TERS an essential nanospectroscopic characterization technique for chemical analysis,materials science,bio-sensing,*** probes,the most critical factor determining the TERS imaging quality,are expected to provide a highly confined electromagnetic hotspot with a minimized scattering background for the generation of Raman signals with high spatial *** two decades of development,numerous probe design concepts have been proposed and *** review provides a comprehensive overview of the state-of-the-art TERS probe designs,from the working mechanism to the practical *** start with reviewing the recent development of TERS configurations and the corresponding working mechanisms,including the SPM platforms,optical excitation/collection techniques,and probe preparation *** then review the emerging novel TERS probe designs,including the remote-excitation probes,the waveguide-based nanofocusing probes,the metal-coated nanofocusing probes,the nanowire-assisted selective-coupling probes,and the tapered metal-insulator-metal *** discussion focuses on a few critical aspects,including the surface-plasmon-polariton(SPP)hotspot excitation technique,conversion efficiency,working frequency,and *** the end,we review the latest TERS applications and give a perspective on the future of TERS.

关键词： tip-enhanced Raman spectroscopy plasmonics scanning probe microscopy nanoscale imaging nanophotonics nanofocusing

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Kinetic investigation of the energy storage process in graphene fiber supercapacitors:Unraveling mechanisms,fabrications,property manipulation,and wearable applications

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Carbon Energy 2025年第1期7卷 133-173页

作者： Juan Zhang Wenwen Liu Minzhi Du Qingli Xu Minren Hung Ruifang Xiang Meng Liao Xinhou Wang Bingjie Wang Aiping Yu Kun Zhang Key Laboratory of Textile Science and Technology(Donghua University) Ministry of EducationCollege of TextilesDonghua UniversityShanghaiChina Department of Chemical Engineering Waterloo Institute for NanotechnologyUniversity of WaterlooWaterlooONCanada Laboratory of Advanced Materials State Key Laboratory of Molecular Engineering of PolymersDepartment of Macromolecular ScienceFudan University2205 Songhu RdShanghai 200438China College of Mechanical Engineering Donghua UniversityShanghai 201620China

Graphene fiber supercapacitors(GFSCs)have garnered significant attention due to their exceptional features,including high power density,rapid charge/discharge rates,prolonged cycling durability,and versatile weaving ***,inherent challenges in graphene fibers(GFs),particularly the restricted ion-accessible specific surface area(SSA)and sluggish ion transport kinetics,hinder the achievement of optimal capacitance and rate *** existing reviews on GFSCs,a notable gap exists in thoroughly exploring the kinetics governing the energy storage process in *** review aims to address this gap by thoroughly analyzing the energy storage mechanism,fabrication methodologies,property manipulation,and wearable applications of *** theoretical analysis of the energy storage process,specific parameters in advanced GF fabrication methodologies are carefully summarized,which can be used to modulate nano/micro-structures,thereby enhancing energy storage *** particular,enhanced ion storage is realized by creating more ion-accessible SSA and introducing extra-capacitive components,while accelerated ion transport is achieved by shortening the transport channel length and improving the accessibility of electrolyte *** on the established structure-property relationship,several critical strategies for constructing optimal surface and structure profiles of GF electrodes are *** on the exceptional flexibility and wearability of GFSCs,the review further underscores their potential as foundational elements for constructing multifunctional e-textiles using conventional textile *** conclusion,this review provides insights into current challenges and suggests potential research directions for GFSCs.

关键词： fiber-shaped supercapacitor graphene ion storage ion transport wearable application

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Wrinkling modes of graphene oxide assembled on curved surfaces

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Nano Research 2023年第2期16卷 1801-1809页

作者： Kaiwen Li Zhanpo Han Lidan Wang Jiaqing Wang Chuanwei Zhang Jiahao Lin Shiyu Luo Li Peng Wenzhang Fang Yingjun Liu Ziliang Wu Yeqiang Tan Chao Gao Zhen Xu MOE Key Laboratory of Macromolecular Synthesis and Functionalization Department of Polymer Science and EngineeringKey Laboratory of Adsorption and Separation Materials&Technologies of Zhejiang ProvinceZhejiang UniversityHangzhou 310027China State Key Laboratory of Bio-Fibers and Eco-Textiles Collaborative Innovation Center of Marine Biobased Fiber and Ecological Textile TechnologySchool of Materials Science and EngineeringQingdao UniversityQingdao 266071China MOE Key Laboratory of Macromolecular Synthesis and Functionalization Department of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027China Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Taiyuan 030000China

Assembling two-dimensional(2D)sheets into macroscopic three-dimensional(3D)forms has created a promising material family with rich *** wrinkles are intrinsic features of 2D sheets in their 3D ***,the precise wrinkling modulation optimizes the transition of outstanding properties of 2D sheets to expected performances of assembled materials and dominates their fabrication *** wrinkling evolution of 2D sheets assembling onto flat surfaces has been extensively understood,however,the wrinkling behaviors on the more generally curved surface still remain ***,we investigate the wrinkling behaviors of graphene oxide sheets assembled onto curved surfaces and reveal the selection rule of wrinkling modes that determined by the curvature mismatch between 2D sheets and target *** uncover that three wrinkling modes including isotropic cracked land,labyrinth,and anisotropic curtain phases,respectively emerge on flat,spherical,and cylindrical surfaces.A favorable description paradigm is offered to quantitatively measure the complex wrinkling patterns and assess the curvature mismatch constraint underlying the wrinkling mode *** research provides a general and quantitative description framework of wrinkling modulation of 2D materials such as high performance graphene fibers,and guides the precise fabrication of particles and functional coatings.

关键词： two-dimensional(2D)sheets three-dimensional(3D)assembles curved surfaces wrinkling modes selection curvature mismatch constraint wrinkling modulation

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Low-cost chemical surface smoothing of CO2 laser-etched acrylic using WELD ON 4 acrylic solvent cement

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International Journal of Advanced Manufacturing Technology 2025年第5期138卷 2245-2255页

作者： Moncada, Luis H. Safaripour, Samira Hutter, Tanya Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States Materials Science and Engineering Program and Texas Materials Institute The University of Texas at Austin AustinTX78712 United States

With the increasing use of micro-manufactured devices and the demand for low-cost fabrication techniques, this study presents a simple and scalable surface polishing method for laser etched acrylic using WELD-ON 4 acrylic solvent cement, a solvent typically used for bonding thermoplastics. The method’s effectiveness was evaluated by treating acrylic samples up to three times and analyzing changes in transparency, surface roughness average (Ra), luminescence, and wettability. Results show that even a single treatment significantly improved surface smoothness, reduced light scattering, and brought contact angle and optical clarity closer to those of unetched acrylic. After three treatments, the surface became isotropic, with laser-etched lines disappearing. Specifically, a 60% reduction in Ra was observed in the direction perpendicular to the etched lines, while the parallel direction initially showed a similar trend, followed by a slight increase attributed to the formation of surface irregularities caused by the re-solidification of dissolved acrylic. Contact angle measurements indicated that the surface remained hydrophilic, with controllable wettability based on the number of treatments. Overall, this method provides a low-cost, cleanroom-free solution for improving the surface finish of laser-fabricated acrylic components. Its compatibility with complex or recessed geometries makes it particularly suitable for microfluidic devices and other precision applications requiring both optical clarity and controlled surface properties. © The Author(s), under exclusive licence to Springer-Verlag London Ltd., part of Springer Nature 2025.

关键词： Carbon dioxide lasers

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Temperature-dependent microstructural evolution in a compositionally complex solid electrolyte:The role of a grain boundary transition

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Journal of Advanced Ceramics 2025年第3期14卷 163-176页

作者： Shu-Ting Ko Chaojie Du Huiming Guo Hasti Vahidi Jenna L.Wardini Tom Lee Yi Liu Jingjing Yang Francisco Guzman Timothy J.Rupert William J.Bowman Shen J.Dillon Xiaoqing Pan Jian Luo Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California San DiegoLa JollaCalifornia 92093USA Program in Materials Science and Engineering University of California San DiegoLa JollaCalifornia 92093USA Department of Materials Science and Engineering University of California IrvineIrvineCalifornia 92697USA Department of Physics and Astronomy University of California IrvineIrvineCalifornia 92697USA Irvine Materials Research Institute University of California IrvineIrvineCalifornia 92697USA

Compositionally complex solid electrolyte(Li_(0.375)Sr_(0.4375))(Ta_(0.375)Nb_(0.375)Zr_(0.125)Hf_(0.125))O_(3)(LSTNZH)samples are synthesized using different sintering temperatures,durations,and cooling conditions(furnace cooling(FC)*** quenching(AQ)).The temperature-dependent grain growth has been examined to investigate the microstructural evolution and the origin of exaggerated(abnormal)grain *** moderate temperatures,the grain growth of LSTNZH follows a cubic root growth model with an Arrhenius temperature *** increasing temperature,bimodal microstructures develop,and the Arrhenius temperature dependence breaks ***,increasing the temperature induces increased Nb segregation at general grain boundaries(GBs),in contrast to classical GB segregation models but suggesting premelting-like GB disordering,which can explain the observed abnormal grain growth(AGG).In addition,the large grains become faceted with increasing temperature,which occurs concurrently with the temperature-induced transitions in GB segregation and grain growth,thereby further supporting the occurrence of a GB phase-like(complexion)*** impacts on the densification,ionic conductivity,and hardness are also *** work provides a new insight into the fundamental understanding of the grain growth mechanisms of the emergent class of medium-and high-entropy compositionally complex ceramics(CCCs),which is essential for tailoring microstructures and material properties.

关键词： compositionally complex ceramics(CCCs) solid electrolytes perovskite grain growth grain boundary(GB) electron backscatter diffraction(EBSD)

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