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arXiv 2023年

作者： Niemann, Richarda Mueller, Niclas S. Wasserroth, Sören Lu, Guanyu Wolf, Martin Caldwell, Joshua D. Paarmann, Alexander Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6 Berlin14195 Germany Department of Mechanical Engineering Vanderbilt University NashvilleTN37235 United States Interdisciplinary Materials Science Graduate Program Vanderbilt University NashvilleTN37235 United States

Phonon polaritons enable waveguiding and localization of infrared light with extreme confinement and low losses. The spatial propagation and spectral resonances of such polaritons are usually probed with complementary techniques such as near-field optical microscopy and far-field reflection spectroscopy. Here, we introduce infrared-visible sum-frequency spectro-microscopy as a tool for spectroscopic imaging of phonon polaritons. The technique simultaneously provides sub-wavelength spatial resolution and highly-resolved spectral resonance information. This is implemented by resonantly exciting polaritons using a tunable infrared laser and wide-field microscopic detection of the upconverted light. We employ this technique to image hybridization and strong coupling of localized and propagating surface phonon polaritons in metasurfaces of SiC micropillars. Spectro-microscopy allows us to measure the polariton dispersion simultaneously in momentum space by angle-dependent resonance imaging, and in real space by polariton interferometry. Notably, we directly visualize how strong coupling affects the spatial localization of polaritons, inaccessible with conventional spectroscopic techniques. We further observe the formation of edge states at excitation frequencies where strong coupling prevents polariton propagation into the metasurface. Our approach is applicable to the wide range of polaritonic materials with broken inversion symmetry and can be used as a fast and non-perturbative tool to image polariton hybridization and propagation. © 2023, CC BY.

关键词： Polariton

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Frontispiece: High-Density Cationic Defects Coupling with Local Alkaline-Enriched Environment for Efficient and Stable Water Oxidation

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Angewandte Chemie International Edition 2023年第26期62卷

作者： Zheng Li Prof. Yangen Zhou Dr. Minghao Xie Hao Cheng Tao Wang Jian Chen Yao Lu Prof. Zhongliang Tian Prof. Yanqing Lai Prof. Guihua Yu School of Metallurgy and Environment Central South University Changsha 410083 China Materials Science and Engineering Program and Walker Department of Mechanical Engineering The University of Texas at Austin Austin TX 78712 USA

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BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

arXiv

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arXiv 2024年

作者： Tezak, Cooper Clary, Jacob Gerits, Sophie Quinton, Joshua Rich, Benjamin Singstock, Nicholas Alherz, Abdulaziz Aubry, Taylor Clark, Struan Hurst, Rachel Ben, Mauro Del Sutton, Christopher Sundararaman, Ravishankar Musgrave, Charles Vigil-Fowler, Derek Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Materials Chemical and Computational Science Directorate National Renewable Energy Laboratory GoldenCO80401 United States Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Mechanical Engineering University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering College of Engineering and Petroleum Kuwait University Safat13060 Kuwait Applied Mathematics & Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Chemistry and Biochemistry University of South Carolina ColumbiaSC29208 United States Department of Materials Science and Engineering Rensselaer Polytechnic Institute TroyNY12180 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogenous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage. Copyright © 2024, The Authors. All rights reserved.

关键词： Database systems

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Construction of dual Z-scheme Ag3VO4–BiVO4/InVO4 photocatalysts using vanadium source from spent catalysts for contaminated water treatment and bacterial inactivation

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Chemosphere 2024年 363卷 142746页

作者： Lee, Kuen-Chan Hsu, Shih-Chieh Huang, Jen-Hsien Wang, Kuan-Syun Pang, Wei Kong Hu, Chih-Wei Jiang, Yi-Jhen Cho, Er-Chieh Weng, Huei Chu Liu, Ting-Yu Department of Science Education National Taipei University of Education No. 134 Sec. 2 Heping E. Road Da-an District Taipei City106 Taiwan PhD Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City25137 Taiwan Department of Green Material Technology Green Technology Research Institute CPC Corporation No.2 Zuonan Rd. Nanzi District Kaohsiung City81126 Taiwan Department of Materials Engineering Ming Chi University of Technology New Taipei City243303 Taiwan Faculty of Engineering Institute for Superconducting & Electronic Materials University of Wollongong WollongongNSW Australia National Synchrotron Radiation Research Center 101 Hsin-Ann Road Hsinchu Science Park Hsinchu30076 Taiwan School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Mechanical Engineering Chung Yuan Christian University No. 200 Chungpei Road Chungli District Taoyuan City32023 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan City32003 Taiwan College of Engineering & Center for Sustainability and Energy Technologies Chang Gung University Taoyuan33302 Taiwan

Vanadate-based photocatalysts have recently attracted substantial attention owing to their outstanding photocatalytic activity for degrading organic pollutants and generating energy via photocatalytic processes. However, the relatively high price of vanadium has hindered the development of vanadate-based photocatalysts for various applications. Spent catalysts obtained from oil refineries typically contain a significant quantity of vanadium, making them valuable for recovery and utilization as precursors for the production of high-value-added photocatalysts. In this study, we transformed the V present in spent catalysts produced by the petrochemical industry into ternary vanadate-based photocatalysts [BiVO4/InVO4/Ag3VO4 (BVO/IVO/AVO, respectively)] designed for water remediation. The ternary composites revealed an enhanced photocatalytic capability, which was 1.42 and 5.1 times higher than those of the binary BVO/IVO and pristine AVO due to the facilitated charge separation. The ternary photocatalysts not only effectively treated wastewater containing various organic dyes, such as methylene blue (MB), rhodamine 6G (R6G), and brilliant green (BG), but also exhibited remarkable photocatalytic performance in the degradation of antibiotics, reduction of Cr(VI), and bacterial inactivation. This paper proposes a feasible route for recycling industrial waste as a source of vanadium to produce highly efficient vanadate-based photocatalysts. © 2024 Elsevier Ltd

关键词： Water pollution

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Scientific Machine Learning Framework to Understand Flash Graphene Synthesis

arXiv

引用

arXiv 2023年

作者： Sattari, Kianoosh Eddy, Lucas Beckham, Jacob L. Wyss, Kevin M. Byfield, Richard Qian, Long Tour, James M. Lin, Jian Department of Mechanical and Aerospace Engineering University of Missouri ColumbiaMO65211 United States Department of Chemistry 6100 Main Street HoustonTX77005 United States Applied Physics Program Smalley-Curl Institute 6100 Main Street HoustonTX77005 United States Department of Materials Science and NanoEngineering 6100 Main Street HoustonTX77005 United States Department of Computer Science and Engineering NanoCarbon Center The Welch Institute for Advanced Materials Rice University 6100 Main Street HoustonTX77005 United States

Flash Joule heating (FJH) is a far-from-equilibrium (FFE) processing method for converting low-value carbon-based materials to flash graphene (FG). Despite its promise in scalability and performance, attempts to explore the reaction mechanism have been limited due to complexity involved in the FFE process. Data-driven machine learning (ML) models effectively account for this complexity, but the model training requires considerable amount of experimental data. To tackle this challenge, we constructed a scientific ML (SML) framework trained by using both direct processing variables and indirect, physics-informed variables to predict the FG yield. The indirect variables include current-derived features (final current, maximum current, and charge density) predicted from the proxy ML models and reaction temperatures simulated from multi-physics modeling. With the combined indirect features, the final ML model achieves an average R2 score of 0.81 ± 0.05 and an average RMSE of 12.1% ± 2.0% in predicting the FG yield, which is significantly higher than the model trained without them (R2 of 0.73 ± 0.05 and an RMSE of 14.3% ± 2.0%). Feature importance analysis validates the key roles of these indirect features in determining the reaction outcome. These results illustrate the promise of this SML to elucidate FFE material synthesis outcomes, thus paving a new avenue to processing other datasets from the materials systems involving the same or different FFE processes. Copyright © 2023, The Authors. All rights reserved.

关键词： Graphene

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Characterizing the mechanical response of metallic glasses to uniaxial tension using a spring network model

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Physical Review materials 2023年第7期7卷 073605-073605页

作者： Aya Nawano Weiwei Jin Jan Schroers Mark D. Shattuck Corey S. O'Hern Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

A coarse-grained spring network model is proposed for the prediction of the mechanical response of metallic glasses as a function of the microstructure prior to loading. This model describes the mechanical response of metallic glasses using a network of parallel springs that can break and reform, mimicking atomic rearrangements during deformation. We compare predictions of the spring network model for stress versus strain to results from numerical simulations of athermal quasistatic, uniaxial tensile deformation of Cu50Zr50 metallic glasses using Lennard-Jones (LJ) and embedded atom method (EAM) atomic interactions. We show that both the LJ and EAM models possess qualitatively similar stress σ versus strain γ curves. By specifying five parameters [ultimate strength, strain at ultimate strength, slopes of σ(γ) at γ=0 and at large strain, and strain at fracture where σ=0], we demonstrate that the spring network model can accurately describe the form of the stress-strain curves during uniaxial tension for the computational studies of Cu50Zr50, as well as recent experimental studies of several Zr-based metallic glasses.

关键词： Alloys Amorphous materials Glasses Packing & jamming problems Molecular dynamics

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Characterization of the Root Surface of a Friction Stir Welded Uns S32760 Super Duplex Stainless Steel: Insights into its Microstructure and Corrosion Resistance

SSRN

引用

SSRN 2023年

作者： Vacchi, G.S. de Carvalho, Willian S. Meinhardt, C.P. Bergmann, Luciano A. Amancio-Filho, Sergio T. Rovere, C.A.D. Munir Rachid Corrosion Laboratory Department of Materials Engineering Federal University of São Carlos Rodovia Washington Luis Km 235 SP São Carlos13565-905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering Brazil Graz University of Technology – TU Graz Institute of Materials Science Joining and Forming BMK Endowed Professorship for Aviation Kopernikusgasse 24/1 Graz8010 Austria Federal University of Pampa Department of Mechanical Engineering Avenida Tiarajú 810 RS Alegrete Brazil Helmholtz-Zentrum Hereon Institute of Materials Mechanics Solid State Materials Processing Max-Planck-Straße 1 Geesthacht Germany

The root surface of a friction stir welded super duplex stainless steel (UNS S32760) was thoroughly characterized in this study. The findings revealed a refined grain structure and a conspicuous increase of 50 HV0.3 in the Root's hardness. Interestingly, the volume fraction of the ferrite phase remained largely unchanged. Rapid cooling in the welding process led to the Cr2N precipitation at the ferrite/ferrite grain boundaries in the root area, significantly increasing sensitization, reducing localized corrosion resistance under high potentials in a neutral pH saline environment, and adversely affecting root passivity in a hydrochloric acid environment compared to the base metal. © 2023, The Authors. All rights reserved.

关键词： Friction stir welding

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Ultrafast measurements of the interfacial spin seebeck effect in Au and rare-earth iron garnet bilayers

arXiv

引用

arXiv 2021年

作者： Ortiz, Víctor H. Gomez, Michael J. Liu, Yawen Aldosary, Mohammed Shi, Jing Wilson, Richard B. Department of Mechanical Engineering and Materials Science and Engineering Program University of California RiversideCA92521 United States Department of Physics and Astronomy Program University of California RiversideCA92521 United States

We investigate picosecond spin-currents across Au/iron-garnet interfaces in response to ultrafast laser heating of the electrons in the Au film. In the picoseconds after optical heating, interfacial spin currents occur due to an interfacial temperature difference between electrons in the metal and magnons in the insulator. We report measurements of this interfacial longitudinal spin Seebeck effect between Au and rare-earth iron-garnet insulators, i.e. RE3Fe5O12, where RE is Y, Eu, Tb, Tm. By systematically varying the rare-earth element, we modify the total magnetic moment of the iron-garnet. We use time domain thermoreflectance (TDTR) measurements to characterize the thermal response of the bilayer to ultrafast optical heating. We use time-resolved magneto-optic Kerr effect (TR-MOKE) measurements of the Au layer to measure the time-evolution of spin accumulation in the Au film. Replacing Y with other rare-earths enhances the electron-magnon conductance Ge-m at the Au iron-garnet interface by as much as a factor of three. The electron-magnon conductance does not follow the trend of either the total magnetization of the iron garnet or the magnetic moment of the rare-earth. © 2021, CC BY.

关键词： Electrons

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Gamma-Ray Spectra of Post-Irradiated Uranium Salt for Total Mass Accounting with a Sodium-22 Tracer

SSRN

引用

SSRN 2023年

作者： Van Zile, Matthew Herminghuysen, Kevin Kauffman, Andrew White, Susan Kandlakunta, Praneeth Li, Shelly Simpson, Michael Cao, Lei R. Nuclear Engineering Program Department of Mechanical and Aerospace Engineering The Ohio State University 201 W. 19th Avenue ColumbusOH43210 United States Nuclear Reactor Laboratory College of Engineering The Ohio State University 1298 Kinnear Rd. ColumbusOH43212 United States Department of Materials Science & Engineering University of Utah 122 S. Central Campus Drive #304 Salt Lake CityUT84112-0056 United States

In order to meet the safeguard requirements for Nuclear Material Control and Accountability (MC&A) in liquid- fueled molten salt reactors, fuel salt transportation, and fuel cycle processes, it is important to develop effective methods for measuring and monitoring the mass of molten fuel salt or coolant salt. This paper seeks to validate the radioactive tracer dilution (RTD) method used for determining the mass of irradiated uranium-bearing molten salt. Small scale testing was conducted for this method by irradiating 6.065 g of MgCl-KCl-UCl3 salt mixture with 1.21 mg of 235 U at The Ohio State University, resulting in a neutron fluence of 4.0x1016 cm2 . Gamma spectra were acquired over the course of a 42-day period to assess fission products and activity levels of the 22 Na tracer that was added before irradiation. No additional interference peaks were observed to overlap with the 1274.54 keV energy peak from 22 Na, aside from the known 154 Eu peaks, which can be corrected based on prior studies. By placing a thin piece of lead between the source and detector, deadtime was effectively reduced while still allowing observation of the higher-energy peaks, most notably around the 154 Eu peak at 1004.73 keV used for interference correction. Overall, the uranium salt irradiation techniques applied in this experiment demonstrate the potential of the RTD method to effectively measure small irradiated samples for large scale molten fuel salt applications. © 2023, The Authors. All rights reserved.

关键词： Fission products

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Understanding the effect of preparation technique and compaction pressure on the microstructure, sinterability and mechanical properties of the Cu-20 wt% WC composite prepared with recycled WC

Journal of Alloys and Compounds Communications

引用

Journal of Alloys and Compounds Communications 2025年 6卷

作者： Rafael A. Raimundo Franciné A. Costa Marco A. Morales Daniel A. Macedo Angelus G.P. Silva Uílame U. Gomes Federal University of Paraíba Department of Materials Science and Engineering João Pessoa PB 58051-900 Brazil TEMA – Centre for Mechanical Technology and Automation Department of Mechanical Engineering University of Aveiro Aveiro 3810-193 Portugal Mechanical Engineering Postgraduate Program UFRN Natal 59078-970 Brazil Department of Theoretical and Experimental Physics UFRN Natal 59078-970 Brazil Materials Science and Engineering Postgraduate Program UENF Campos dos Goytacazes 28015-620 Brazil Materials Science and Engineering Postgraduate Program UFRN Natal 59078-970 Brazil

The study investigated the impact of different preparation techniques (mechanical Mixing - MM and High Energy Milling - HEM) and compaction pressures on the microstructure, sinterability and mechanical properties of the Cu-20 %WC composite using recycled WC. The results indicated that HEM promotes greater homogeneity, dispersion and refinement of the WC phase in copper, resulting in denser and more uniform microstructures after sintering. Although higher pressures increased the density of green compacts, they reduced densification during sintering, especially for powders prepared by MM, due to the segregation of the Cu and WC phases. On the other hand, compacts sintered with HEM powders prsented higher Vickers microhardness and better magnetic properties, attributed to the uniform distribution of WC particles and the increase in the interaction between the phases. Furthermore, the study highlights the influence of metallic impurities (Fe, Co and Ni) on the magnetic properties of the composite materials.

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