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Corrigendum to “Amorphous boron carbide from ab initio simulations” [Comput. Mater. Sci. 173 (2020) 109397]

Computational materials science 2023年 216卷

作者： Tevhide Ayça Yıldız Murat Durandurdu Materials Science & Mechanical Engineering Program and Department of Materials Science & Nanotechnology Engineering Abdullah Gül University Kayseri 38080 Turkey

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3d Printable Ca(Oh)2-Based Geopolymer Concrete with Steel Fiber Reinforcement

SSRN

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SSRN 2024年

作者： Mortada, Youssef Hammoud, Ahmad Masoud, Laith Wyrzykowski, Mateusz Sirtoli, Davide Lura, Pietro Mansoor, Bilal Masad, Eyad Department of Materials Science and Engineering Texas A&M University 575 Ross Street College StationTX77843 United States Mechanical Engineering Program Texas A&M University at Qatar P. O. Box 23874 Doha Qatar J. Mike Walker’66 Department of Mechanical Engineering Texas A&M University College StationTX77843 United States Concrete and Asphalt Laboratory Empa DübendorfCH-8600 Switzerland Institute for Building Materials ETH Zurich ZurichCH-8092 Switzerland Zachary Department of Civil and Environmental Engineering Texas A&M University College StationTX77843 United States

This study explores the impact of varying steel fiber percentages (0%, 0.8%, 1.0%, and 1.2% of the binder by volume) on the mechanical properties of geopolymer concrete (GPC). Initial investigations on the GPC matrix involved characterization of mechanical properties through tests of compressive, flexural, and tensile strengths, which were conducted across all fiber percentages. The best results were obtained at 1.2% fiber content, with a more than doubling of the 28-day tensile strength and a 16% increase of the flexural strength relative to the material without steel fibers. The compressive strength was not affected and remained at around 40 MPa. The interlayer bond strength increased by 20%, and both the dynamic and the static elastic moduli improved, indicating an improvement in structural integrity and capacity. The early-age cracking risk was assessed by measurements of autogenous shrinkage, of self-induced stresses measured with the Dual Ring Tests, and compressive basic creep on the mixture with 1.2% fiber content. These tests demonstrated a significant reduction in shrinkage and slight decrease in self-induced stresses. Microstructure analysis using X-ray microtomography, SEM, and ASTM C642 tests further confirmed the improved structural integrity of the steel fiber-reinforced concrete. The optimal fiber content of 1.2% of the binder not only strengthens the geopolymer matrix but also improves its long-term stability and durability, making it a viable reinforcement choice for additive manufacturing and construction applications. © 2024, The Authors. All rights reserved.

关键词： Steel fibers

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Exploring Environmentally Friendly Corrosion Inhibitors: Insights from Natural and Biomass Residue-Derived Compounds

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SSRN 2024年

作者： Othman, Norinsan Kamil Mohammed, Naba Jasim Yusop, Muhammed Rahimi Al-Gburi, Ahmed Jamal Abdullah Materials Science Program Department of Applied Physics Faculty of Science and Technology University Kebangsaan Malaysia Selangor Bangi43600 Malaysia Faculty of Science and Technology School of Chemical Sciences and Food Technology University Kepangsaan Malaysia Selangor Bangi43600 Malaysia Faculty of Electronics and Computer Engineering Universiti Teknikal Malaysia Melaka Hang Tuah Jaya Melaka Durian Tunggal76100 Malaysia

In this investigation, we explored the corrosive effects of date palm seed extracted from natural sources and biomass residues on mild steel in a solution of 0.5 M hydrochloric acid (HCl), employing a combination of experimental and theoretical approaches. Our objective was to scrutinize the interaction of the inhibitor with the metal surface, analyze experimental data, and elucidate how the structural characteristics of the inhibitors influence the corrosion process. The experimental results indicated that as the immersion time and temperature increased, the inhibitory effectiveness declined. Notably, the highest level of inhibition occurred when the concentration of date palm seed extract (DPSE) reached 1100 ppm, showcasing peak inhibitory effects of 95.8% and 97.8% through potentiodynamic polarization and electrochemical impedance spectroscopy techniques, respectively. Additionally, an analysis using X-ray diffraction (XRD) was conducted to scrutinize the chemical composition of the mild steel's surface. The adsorption data were evaluated using adsorption isotherms, revealing that DPSE adhered to the Langmuir adsorption isotherm on the mild steel surface. The Langmuir model exhibited the highest linear regression coefficient value and a slope close to unity. The Gibbs free energy () values suggested that the protection afforded by DPSE involved physical and spontaneous absorption. Examination of the results pertaining to the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) indicated that the carboxyl (COOH) group and the C=C bond were the principal regions exhibiting elevated electron acceptance activity. These components were found to be crucial in the adsorption process on the surface of iron (Fe). © 2024, The Authors. All rights reserved.

关键词： Electrochemical impedance spectroscopy

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AI-enabled Lorentz microscopy for quantitative imaging of nanoscale magnetic spin textures

arXiv

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arXiv 2023年

作者： McCray, Arthur R.C. Zhou, Tao Kandel, Saugat Petford-Long, Amanda Cherukara, Mathew J. Phatak, Charudatta Materials Science Division Argonne National Laboratory LemontIL United States Applied Physics Program Northwestern University EvanstonIL United States Center for Nanoscale Materials Argonne National Laboratory LemontIL United States Advanced Photon Source Argonne National Laboratory LemontIL United States Department of Materials Science and Engineering Northwestern University EvanstonIL United States

The manipulation and control of nanoscale magnetic spin textures is of rising interest as they are potential foundational units in next-generation computing paradigms. Achieving this requires a quantitative understanding of the spin texture behavior under external stimuli using in situ experiments. Lorentz transmission electron microscopy (LTEM) enables real-space imaging of spin textures at the nanoscale, but quantitative characterization of in situ data is extremely challenging. Here, we present an AI-enabled phase-retrieval method based on integrating a generative deep image prior with an image formation forward model for LTEM. Our approach uses a single out-of-focus image for phase retrieval and achieves significantly higher accuracy and robustness to noise compared to existing methods. Furthermore, our method is capable of isolating sample heterogeneities from magnetic contrast, as shown by application to simulated and experimental data. This approach allows quantitative phase reconstruction of in situ data and can also enable near real-time quantitative magnetic imaging. Copyright © 2023, The Authors. All rights reserved.

关键词： High resolution transmission electron microscopy

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Macrophage-mediated controlled release of cysteine protease inhibitor from PLGA-PEG/hydroxyapatite microspheres for targeting cathepsin S in Alzheimer's disease

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European Polymer Journal 2024年 214卷

作者： Yang, I-Hsuan Kuan, Che-Yung Zhang, Sheng-Long Chen, Zhi-Yu Li, Chi-Han Liang, Ya-Jyun Kuo, Wei-Ting Chang, Chia-Ting Lin, Jason Hsieh, Hsing-Pang Chang, Jang-Yang Lin, Feng-Huei Institute of Biomedical Engineering and Nanomedicine National Health Research Institutes Miaoli County Taiwan Department of Materials Science and Engineering National United University Miaoli County Taiwan Department of Biomedical Engineering College of Medicine and College of Engineering National Taiwan University Taipei Taiwan PhD Program in Tissue Engineering and Regenerative Medicine National Chung Hsing University Taichung Taiwan Institute of Biotechnology and Pharmaceutical Research National Health Research Institutes Miaoli County Taiwan Taipei Cancer Center Taipei Medical University Hospital Taipei Taiwan TMU Research Center of Cancer Translational Medicine Taipei Medical University Taipei Taiwan

The cause of Alzheimer's disease (AD) remains unknown;however, studies have indicated the increased expression of cathepsin S (CTSS) in AD brains. Cathepsin S acts as a β-secretase, prompting the release of amyloid-β peptides and stimulating microglial cell activation, causing microglial migration, and contributing to neuroinflammation and disease progression. In this study, CT001, an inhibitor of the cysteine protease CTSS, was encapsulated in poly(lactic-co-glycolic acid)-polyethylene glycol microspheres combined with hydroxyapatite microspheres (CPPMs/HAMs) to achieve a constant and long-term drug release for AD. The results showed that CPPMs/HAMs had a uniform diameter of approximately 1 μm, enabling macrophage endocytosis and facilitating sustained CT001 release into the bloodstream, ultimately reaching the brain for AD treatment. The developed CPPMs/HAMs demonstrated excellent anti-inflammatory properties and mitigated CTSS expression in an in vitro inflammation microglial model. Intramuscular administration of CPPMs/HAMs improved learning and memory in AD mice during behavioral assessments. Furthermore, CPPMs/HAMs reduced CTSS expression, amyloid-beta accumulation, and deposition in vivo. This study demonstrated the potential of CT001 delivered via CPPMs/HAMs as a promising approach for managing AD in patients. © 2024

关键词： Peptides

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engineering the directionality of hot carrier tunneling in plasmonic tunneling structures

arXiv

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arXiv 2023年

作者： Abbasi, Mahdiyeh Liao, Shusen Zhu, Yunxuan Natelson, Douglas Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics and Astronomy Engineering Rice University HoustonTX77005 United States Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States

Tunneling metal-insulator-metal (MIM) junctions can exhibit an open-circuit photovoltage (OCPV) response under illumination that may be useful for photodetection. One mechanism for photovoltage generation is hot carrier tunneling, in which photoexcited carriers generate a net photocurrent that must be balanced by a drift current in the open-circuit configuration. We present experiments in electromigrated planar MIM structures, designed with asymmetric plasmonic properties using Au and Pt electrodes. Decay of optically excited local plasmonic modes preferentially creates hot carriers on the Au side of the junction, leading to a clear preferred directionality of the hot electron photocurrent and hence a preferred polarity of the resulting OCPV. In contrast, in an ensemble of symmetric devices constructed from only one Au, polarity of the OCPV has no preferred direction. Copyright © 2023, The Authors. All rights reserved.

关键词： Plasmonics

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The Hierarchical Potential Energy Landscape of Screw Dislocation Motion in Refractory High-entropy Alloys

arXiv

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arXiv 2022年

作者： Wang, Xinyi Maresca, Francesco Cao, Penghui Department of Mechanical and Aerospace Engineering University of California IrvineCA92697 United States Materials and Manufacturing Technology Program University of California IrvineCA92697 United States Engineering and Technology Institute Groningen Faculty of Science and Engineering University of Groningen 9747 AG Netherlands

High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain as to how rough the energy landscape is and to what extent it can be influenced by the local ordering of their constituent elements. Here, we construct and report the potential energy landscape (PEL) governing screw dislocation motion in refractory HEAs that reveals a hierarchical and multilevel structure with a collection of small basins nested in large metabasin. This striking feature pertaining to HEAs exerts a trapping force and back stress on saddle point activations, retarding dislocation movement. By introducing chemical short-range order, the energy landscape is smoothed but skewed to different degrees that shifts the rate-liming process from kink-glide to kink-pair nucleation. The chemical disorder-roughened PEL in HEAs, analogous to structural disorder induced in metallic glasses, signifies the role of various barrier-hopping processes underlying the extraordinary mechanical behaviors of the two distinct groups of materials. Copyright © 2022, The Authors. All rights reserved.

关键词： Entropy

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Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices

arXiv

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arXiv 2022年

作者： Pant, Nick Lee, Woncheol Sanders, Nocona Kioupakis, Emmanouil Applied Physics Program University of Michigan Ann ArborMI48109 United States Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States Department of Electrical Engineering and Computer Science University of Michigan Ann ArborMI48109 United States

Alloy scattering in random AlGaN alloys drastically reduces the electron mobility and therefore the power-electronics figure of merit. As a result, Al compositions greater than 75% are required to obtain even a two-fold increase of the Baliga figure of merit compared to GaN. However, beyond approximately 80% Al composition, donors in AlGaN undergo the DX transition which makes impurity doping increasingly more difficult. Moreover, the contact resistance increases exponentially with increasing Al content, and integration with dielectrics becomes difficult due to the upward shift of the conduction band. Atomically thin superlattices of AlN and GaN, also known as digital alloys, are known to grow experimentally under appropriate growth conditions. These chemically ordered nanostructures could offer significantly enhanced figure of merit compared to their random-alloy counterparts due to the absence of alloy scattering, as well as better integration with contact metals and dielectrics. In this work, we investigate the electronic structure and phonon-limited electron mobility of atomically thin AlN/GaN digital-alloy superlattices using first-principles calculations based on density-functional and many-body perturbation theory. The band gap of the atomically thin superlattices reaches 4.8 eV, and the in-plane (out-of-plane) mobility is 369 (452) cm2 V-1 s-1. Using the modified Baliga figure of merit that accounts for the dopant ionization energy, we demonstrate that atomically thin AlN/GaN superlattices with a monolayer sublattice periodicity have the highest modified Baliga figure of merit among several technologically relevant ultra-wide band-gap materials, including random AlGaN, β-Ga2O3, cBN, and diamond. Copyright © 2022, The Authors. All rights reserved.

关键词： Aluminum gallium nitride

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Effect of Different Manufacturing Methods on Polyamide Reverse-Osmosis Membranes for Desalination: Insights from Molecular Dynamics Simulations

SSRN

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SSRN 2022年

作者： He, Jinlong McCutcheon, Jeffrey R. Li, Ying Department of Mechanical Engineering University of Connecticut StorrsCT06269 United States Department of Chemical & Biomolecular Engineering Center for Environmental Sciences and Engineering University of Connecticut StorrsCT06269 United States Polymer Program Institute of Materials Science University of Connecticut StorrsCT06269 United States

The industry-leading polyamide (PA) reverse osmosis (RO) membranes can be manufactured via molecular layer-by-layer (mLBL) deposition, interfacial polymerization (IP), and 3D-printing technique. However, the influence of different manufacturing methods on PA membrane’s properties is far from understood. In this study, we present the high-pressure transport behavior of water and salt ions for PA membranes formed with IP, mLBL, and 3D-printing through non-equilibrium molecular dynamics simulations. Studies show that membranes fabricated with 3D-printing have similar performances to those manufactured using mLBL, quantified by water permeability, rejection of salt ions, structural integrity, and porosity features. However, the membranes formed with IP exhibit faster water transport, lower rejection, worse structural integrity, and more inhomogeneous network pores than those constructed using mLBL and 3D-printing. The unconnected water-accessible space governs water transport for PA membranes formed with mLBL and 3D-printing, which offers the impermanent open-closed pores that enable water to jump through PA membranes. In contrast, the permeated water-enterable space plays a prominent role in water movement across the PA membrane formed with IP, providing a continuous transport channel at high pressure. Importantly, we observe the more significant compaction features at high pressure for PA membranes formed with IP than mLBL and 3D-printing. © 2022, The Authors. All rights reserved.

关键词： Polymerization

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Ultrafast THz nonlinear modulation in an electrically tunable graphene thin film perfect absorber 16

Ultrafast THz nonlinear modulation in an electrically tunabl...

引用

16th International Congress on Artificial materials for Novel Wave Phenomena, Metamaterials 2022

作者： Tasolamprou, A.C. Koulouklidis, A.D. Doukas, S. Kyriakou, E. Ergoktas, M.S. Daskalaki, C. Economou, E.N. Kocabas, C. Lidorikis, E. Kafesaki, M. Tzortzakis, S. Institute of Electronic Structure and Laser Foundation for Research and Technology Hellas N. Plastira 100 Crete Heraklion71110 Greece Department of Materials Science and Engineering University of Ioannina Ioannina45110 Greece Department of Materials Science and Technology University of Crete Heraklion70013 Greece Department of Materials University of Manchester ManchesterM13 9PL United Kingdom National Graphene Institute University of Manchester ManchesterM13 9PL United Kingdom Department of Physics University of Crete Heraklion70013 Greece Henry Royce Institute for Advanced Materials University of Manchester ManchesterM13 9PL United Kingdom Ioannina45110 Greece Science Program Texas A&M University at Qatar P.O. Box 23874 Doha Qatar

ISBN: (数字)9781665465847

ISBN: (纸本)9781665465847

We demonstrate an electrically tunable, ultrafast, nonlinear, terahertz absorption modulator operating at 2.3 THz. The device consists of a uniform graphene sheet placed on a Au-grounded ionic liquid substrate. An electrostatic gating applied between the graphene sheet and the back-plate controls the underlying conditions for the graphene while nonlinear modulation is assessed via self-action when the THz field strength increases from 145 to 654 kV/cm. The time-dependent thermodynamic response of the system during interaction with ultrafast electric fields is further supported via the theoretical analysis of the experimental findings. © 2022 IEEE.

关键词： Graphene

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