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SSRN 2024年

作者： Nguyen Quoc Trinh, Bui Dinh, The Nam Vietnam National University Hanoi University of Science Faculty of Physics 334 Nguyen Trai Thanh Xuan Hanoi Viet Nam Tokyo Institute of Technology School of Materials and Chemical Technology Department of Materials Science and Engineering 2-12-1 Okayama Meguro Tokyo152-8550 Japan Vietnam National University Hanoi Vietnam Japan University Faculty of Advanced Technology and Engineering Nanotechnology Program Luu Huu Phuoc Nam Tu Liem Hanoi Viet Nam

P-type oxide semiconductors as a conducting channel layer have attracted huge attention owing to wide applications in electronic devices. In this study, multi-component oxide-semiconductor Cu1-2xMnxSnxO thin films with x = 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, and 0.33 were successfully prepared on glass substrates, by using a solution process accompanied with a spin-coating technique. One obtained that, a phase transition between the CuO monoclinic structure and the rock salt structure was observed when leveling up the concentration of Mn and Sn, simultaneously to descending the concentration of Cu in the precursors. The crystallite size was found to decrease throughout the samples, with a minimum value of 9.8 nm towards the equimolar ratio. The scanning electron microscope confirmed further the downward tendency as mentioned above, and indicated an improvement in the film surfaces as well. According to the optical absorption measurement, the bandgap energy was determined to be in a range from 2.68 eV to 3.44 eV. Interestingly, the sheet resistance of Cu1-2xMnxSnxO films witnessed a sharp drop from 5.24 kΩ/sq of CuO to 0.034 kΩ/sq at the film with the molar ratio Cu:Mn:Sn being 34:33:33. © 2024, The Authors. All rights reserved.

关键词： Crystallite size

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Interfacial thermal transport in spin caloritronic material systems

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Physical Review materials 2021年第11期5卷 114403-114403页

作者： Frank Angeles Qiyang Sun Victor H. Ortiz Jing Shi Chen Li Richard B. Wilson Department of Mechanical Engineering and Materials Science and Engineering Program University of CaliforniaRiverside California 92521 USA Department of Physics and Astronomy Program University of California Riverside California 92521 USA

Interfaces often govern the thermal performance of nanoscale devices and nanostructured materials. As a result, accurate knowledge of thermal interface conductance is necessary to model the temperature response of nanoscale devices or nanostructured materials to heating. Here, we report the thermal boundary conductance between metals and insulators that are commonly used in spin-caloritronic experiments. We use time-domain thermoreflectance to measure the interface conductance between metals such as Au, Pt, Ta, Cu, and Al with garnet and oxide substrates, e.g., NiO, yttrium iron garnet (YIG), thulium iron garnet (TmIG), Cr2O3, and sapphire. We find that, at room temperature, the interface conductance in these types of material systems range from 50 to 300MWm−2K−1. We also measure the interface conductance between Pt and YIG at temperatures between 80 and 350 K. At room temperature, the interface conductance of Pt/YIG is 170MWm−2K−1 and the Kapitza length is ∼40 nm. A Kapitza length of 40 nm means that, in the presence of a steady-state heat current, the temperature drop at the Pt/YIG interface is equal to the temperature drop across a 40-nm-thick layer of YIG. At 80 K, the interface conductance of Pt/YIG is 60MWm−2K−1, corresponding to a Kapitza length of ∼300 nm.

关键词： Thermal conductivity

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Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms

arXiv

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arXiv 2024年

作者： Maniar, Rohan Shukla, Priyanka B. Johnson, J. Karl Jackson, Koblar A. Perdew, John P. Department of Physics and Engineering Physics Tulane University New OrleansLA70118 United States Department of Chemical & Petroleum Engineering University of Pittsburgh PittsburghPA15261 United States Physics Department Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States

To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been defined as E(3dn−14s1)−E(3dn−24s2). Theoretical concerns have been raised about this definition due to its evaluation of excited-state energies using ground-state DFAs. A more serious concern appears to be strong correlation in the 4s2 configuration. Here we define a ground-state measure of the sd energy imbalance, based on the errors of s- and d-electron second ionization energies of the 3d atoms, that effectively circumvents the aforementioned problems. We find an improved performance as we move from LSDA to PBE to r2SCAN for first-row transition metal atoms. However, we find large (∼ 2 eV) ground-state sd energy imbalances when applying a Perdew-Zunger 1981 self-interaction correction. This is attributed to an "energy penalty" associated with the noded 3d orbitals. A local scaling of the self-interaction correction to LSDA results in a balance of s- and d-errors. Copyright © 2024, The Authors. All rights reserved.

关键词： Atoms

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Computing grain boundary diagrams of thermodynamic and mechanical properties

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npj Computational materials 2021年第1期7卷 1442-1453页

作者： Chongze Hu Yanwen Li Zhiyang Yu Jian Luo Department of Nanoengineering University of California San DiegoLa JollaCA 92093USA Program of Materials Science and Engineering University of California San DiegoLa JollaCA 92093USA State Key Laboratory of Photocatalysis on Energy and Environment College of ChemistryFuzhou University350002 FuzhouFujianP.R.China Department of Physics Southern University of Science and TechnologyShenzhenGuangdong 518055P.R.China

Computing the grain boundary(GB)counterparts to bulk phase diagrams represents an emerging research *** a classical embrittlement model system Ga-doped Al alloy,this study demonstrates the feasibility of computing temperature-and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters,but also mechanical ***,hybrid Monte Carlo and molecular dynamics(MC/MD)simulations are used to obtain the equilibrium GB structure as a function of temperature and *** GB structures are validated by aberrationcorrected scanning transmission electron ***,MD tensile tests are performed on the simulated equilibrium GB *** diagrams are computed for not only GB adsorption and structural disorder,but also interfacial structural and chemical widths,MD ultimate tensile strength,and MD tensile *** study suggests a research direction to investigate GB composition–structure–property relationships via computing GB diagrams of thermodynamic,structural,and mechanical(or potentially other)properties.

关键词： grain toughness alloy

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LiOH: A "double-edged" effect toward electrochemical oxidation of Li_(2)O_(2)

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Journal of Energy Chemistry 2021年第6期30卷 401-405,I0010页

作者： Qinghua Cui Lipo Ma Peng Zhang Yuliang Cao Jiawei Wang Laboratory of Advanced Spectro-electrochemistry and Lithium-ion Batteries Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina State Key Laboratory of Electroanalytical Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022JilinChina Department of Materials Science&Engineering Academy for Advanced Interdisciplinary StudiesShenzhen Key Laboratory of Solid State BatteriesGuangdong Provincial Key Laboratory of Energy Materials for Electric PowerSouthern University of Science and TechnologyShenzhen 518055GuangdongChina College of Chemistry and Molecular Sciences Engineering Research Center of Organosilicon Compounds&Materials of Ministry of EducationWuhan UniversityWuhan 430072HubeiChina Institute of Materials Engineering Beijing Institute of Collaborative InnovationBeijing 100094China

The aprotic lithium-oxygen battery(Li-O_(2) battery) has attracted much attraction for the future advanced battery technologies due to its ultra-high theoretical energy density that can well meet the ever-growing ener... 详细信息

关键词： Lithium-oxygen batteries LiOH-doped Li_(2)O_(2) Li_(2)O_(2)oxidation Differential electrochemical mass spectrometer Isotope-labelling

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Predicting the Heterogeneous Chemo-Mechano-Biological Degeneration of Cartilage Using 3-D Biphasic Finite Elements

SSRN

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SSRN 2024年

作者： Rahman, Muhammed Masudur Watton, Paul N. Neu, Corey P. Pierce, David M. Department of Mechanical Engineering University of Connecticut Storrs CT United States Department of Computer Science Insigneo Institute for in silico Medicine University of Sheffield Sheffield United Kingdom Department of Mechanical Engineering and Materials Science University of Pittsburgh Pittsburgh United States Paul M. Rady Department of Mechanical Engineering University of Colorado BoulderCO United States Biomedical Engineering Program University of Colorado BoulderCO United States BioFrontiers Institute University of Colorado BoulderCO United States Department of Biomedical Engineering University of Connecticut Storrs CT United States

We establish a novel chemo-mechano-biological (CMB) modeling framework for cartilage implemented within 3-D nonlinear, finite element analyses. The framework integrates a nonlinear biphasic constitutive model with a signaling-pathways biochemical model to capture the coupled effects of mechanical stimuli, biochemical factors, and cellular activity on cartilage degeneration and remodeling. Through finite element simulations of cyclic compression, we explored cartilage degeneration similar to early-stage osteoarthritis (OA), demonstrating that oxygen-dependent, depth-specific metabolic activity yields more realistic patterns of degeneration compared to our previous models. Specifically, our results align with experimental observations, capturing depth-dependent cartilage degradation most pronounced in the superficial zone. Incorporating these insights, our framework provides a platform to investigate mechanisms of cartilage degeneration and simulate therapeutic interventions. We previously developed automated and publicly available tools to generate patient-specific knee models from MR Images, altogether enabling personalized diagnostics/prognostics and pre-/post-operative planning. Our CMB framework is also publicly available for academic use at https://***/imLab/FEVGnR-Plugin, offering a robust basis for advancing research and clinical strategies in understanding and managing osteoarthritis. © 2024, The Authors. All rights reserved.

关键词： Cartilage

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Tuning the composition of highly stable mixed-metal MOFs by microwave-assisted hydrothermal method for ultra-high selective and simultaneous capture of CO2 and H2S

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Chemical engineering Journal 2024年 497卷

作者： Nguyen, Manh B. Nguyen, Linh Ho Thuy Lai, Hoa Thi Doan, Huan V. Tran, Ngoc Quang Mai, Ngoc Xuan Dat Tran, Lam Dai Krisbiantoro, Philip Anggo Wu, Kevin C.-W. Doan, Tan Le Hoang Institute of Chemistry Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Street Cau Giay Ha Noi Viet Nam Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Street Cau Giay Hanoi Viet Nam Vietnam National University-Ho Chi Minh City Ho Chi Minh City Viet Nam University of Health Science Ho Chi Minh City Viet Nam Center for Innovative Materials and Architectures Ho Chi Minh City Viet Nam Research School of Chemistry The Australian National University CanberraAT2601 Australia Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Cau Giay Hanoi Viet Nam Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan

In the present study, water-stable bimetallic M−Cu−BTC−II (M=Mg, Fe, Ni, Co, Zn, Mn, and Zr;II=isopropanol and imidazole) was synthesized via the microwave-assisted hydrothermal method without the use of any hazardous organic solvents, and the material was used as an adsorbent for CO2 and H2S gases under ambient conditions, i.e., 25 °C and 1 atm. While all adsorbents possessed the capability to adsorb both CO2 and H2S gases under ambient conditions, Ni-Cu-BTC-II was the best adsorbent in terms of adsorption capacity, i.e., 5.91 and 5.84 mmol g−1 for CO2 and H2S, respectively, which is higher than that of most of the previously reported materials, and stable for at least 10 cycles for CO2 adsorption. The high adsorption capacity of Ni-Cu-BTC-II is primarily attributed to the high specific surface area (1877 m2 g−1), large pore volume (0.607 cm3 g−1), appropriate sizes of the tetrahedral (5.1 Å) and square channel (9.0 Å) cages among M−Cu−BTC−II. The mechanistic study revealed that the process of absorbing CO2 and H2S gases begins with electrostatic interactions, which play an important role in the absorption of CO2 and H2S. For the H2S adsorption process, in addition to electrostatic interactions, the chemical bonding between M ions (Cu2+ and Ni2+) and S atoms in H2S also significantly contributes to the absorption capacity of H2S. © 2024 Elsevier B.V.

关键词： Carbon dioxide

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Microstructural analysis and electro-optic properties of thick epitaxial BaTiO3 films integrated on silicon (001)

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Physical Review materials 2022年第9期6卷 095201-095201页

作者： Marc Reynaud Zuoming Dong Hyoju Park Wente Li Agham B. Posadas Jamie H. Warner Daniel Wasserman Alexander A. Demkov Department of Physics University of Texas at Austin Austin Texas 78712 USA Department of Electrical and Computer Engineering University of Texas at Austin Austin Texas 78758 USA Walker Department of Mechanical Engineering University of Texas at Austin Austin Texas 78712 USA Materials Science and Engineering Program and Texas Materials Institute The University of Texas at Austin Texas 78712 USA

Recent advances in epitaxial oxide deposition have enabled the fabrication of thick films of ferroelectric perovskite BaTiO3 capable of providing a robust electro-optic response via the Pockels effect in silicon photonic devices. We report a microstructure analysis of such films integrated on Si(001) by molecular beam epitaxy, showing how the crystallographic and polarization orientation change as a function of thickness. The measured electro-optic properties of the film correlate well with the microstructural analysis and demonstrate the potential of Si-integrated BaTiO3 for silicon photonics. An effective Pockels coefficient of up to 268 pm/V has been demonstrated in 110-nm-thick films in transmission measurements and 352 pm/V in waveguide measurements.

关键词： Ferroelectricity Photonics Epitaxy

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Synthetic series of electricity generation through a photovoltaic system by using different panel temperature models

Renewable Energy and Power Quality Journal

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Renewable Energy and Power Quality Journal 2021年 19卷 39-44页

作者： Stach, A.H.M. Neto, D.P. Vidal, M.A. Souto, O.C.N. Silva, S.B. Domingues, E.G. Master’s Program in Sustainable Process Technology Federal Institute of Education Science and Technology of Goiás Brazil Rua 75 nº46-Centro Goiânia-GO74055-110 Brazil Electrical Engineering/Control and Automation Engineering Program Federal Institute of Education Science and Technology of Goiás Brazil Rua 75 nº46-Centro Goiânia-GO74055-110 Brazil NeXT-Nucleus of Experimental and Technological Studies Federal Institute of Education Science and Technology of Goiás Brazil Rua 75 nº46-Centro Goiânia-GO74055-110 Brazil

The electric energy produced by photovoltaic systems is a function of several variables that present random behavior, such as solar irradiance, ambient temperature, wind speed, and relative humidity. Several models describe the energy produced by these systems, which reflect the various factors that influence the generation and how significant these influences are. In this way, the present work aims to compare some panel temperature models and the electrical energy produced from a photovoltaic system located in the Midwest of Brazil. The applied methodology aims to evaluate the expected averages and standard deviations of the monthly synthetic series of generated energy to identify the main random variables that influence the electric generation. The results indicate the model that best describes the physical system concerning the randomness of the variables involved, the photovoltaic technology, the location, and the measurement period. © 2021, European Association for the Development of Renewable Energy, Environment and Power Quality (EA4EPQ). All rights reserved.

关键词： Stochastic models

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Bacterial Mobility and Motility in Porous Media Mimicked By Microspheres

SSRN

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SSRN 2022年

作者： Shrestha, Diksha Ou, Jun Rogers, Ariel Jereb, Amani Wang, Yong Department of Physics Cell and Molecular Graduate Program Materials Science and Engineering Program University of Arkansas FayettevilleAR72701 United States Department of Environmental Resources Engineering Mechanical Engineering Program California State Polytechnic University Humboldt ArcataCA95521 United States

Bacterial motion in porous media are essential for their survival, proper functioning, and variousapplications. Here we investigated the motion of Escherichia coli bacteria in microsphere-mimicked porousmedia. We observed reduced bacterial velocity and enhanced directional changes of bacteria as the densityof microspheres increased, while such changes happened mostly around the microspheres and due to thecollisions with the microspheres. More importantly, we established and quantified the correlation betweenthe bacterial trapping in porous media and the geometric confinement imposed by the microspheres. In addition,numerical simulations showed that the active Brownian motion model in the presence of microspheresresulted in bacterial motion that are consistent with the experimental observations. Our study suggested thatit is important to distinguish the ability of bacteria to move easily – bacterial mobility – from the abilityof bacteria to move independently – bacteria motility. Our results showed that bacterial motility remainssimilar in porous media, but bacterial mobility was significantly affected by the pore-scale confinement. © 2022, The Authors. All rights reserved.

关键词： Microspheres

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