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arXiv 2025年

作者： Whitman, Sheila E. Latypov, Marat I. Graduate Interdisciplinary Program in Applied Mathematics University of Arizona TucsonAZ85721 United States Department of Materials Science and Engineering University of Arizona TucsonAZ85721 United States

Machine learning of microstructure–property relationships from data is an emerging approach in computational materials science. Most existing machine learning efforts focus on the development of task-specific models for each microstructure–property relationship. We propose utilizing pre-trained foundational vision transformers for the extraction of task-agnostic microstructure features and subsequent light-weight machine learning of a microstructure-dependent property. We demonstrate our approach with pre-trained state-of-the-art vision transformers (CLIP, DINOV2, SAM) in two case studies on machine-learning: (i) elastic modulus of two-phase microstructures based on simulations data;and (ii) Vicker’s hardness of Ni-base and Co-base superalloys based on experimental data published in literature. Our results show the potential of foundational vision transformers for robust microstructure representation and efficient machine learning of microstructure–property relationships without the need for expensive task-specific training or fine-tuning of bespoke deep learning models. © 2025, CC BY.

关键词： Elastic moduli

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Recent advances in natural fiber reinforced metal/ceramic/polymer composites: An overview of the structure-property relationship for engineering applications

Hybrid Advances

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Hybrid Advances 2025年 8卷

作者： Olanrewaju, Olajesu Oladele, Isiaka Oluwole Adelani, Samson Oluwagbenga Department of Materials Science and Engineering Iowa State University Ames IA United States Department of Metallurgical and Materials Engineering Federal University of Technology PMB Akure 704 Nigeria Centre for Nanomechanics and Tribocorrosion School of Metallurgy Chemical and Mining Engineering University of Johannesburg Johannesburg South Africa Materials Science and Engineering Program University of Colorado Boulder 80303 CO United States

Advances in the material science world drive the birth of a new generation of sustainable materials. Natural fiber (NFs) biocomposites are emerging as valuable alternatives to conventional materials for engineering applications such as construction, automobiles, and aerospace due to their exceptional mechanical properties, lightweight, low carbon footprint, energy efficiency, and cost-effectiveness. These outstanding properties have made them more desirable for engineering applications. However, the focus has been on lignocellulosic fibers, neglecting other sources, such as keratinous, fibrinous, and microorganism fibers. Only a few reviews have considered the structure-property relationship of all classes of natural fibers, such as lignocellulosic (plant), keratinous and fibrinous (animal), and microorganism (mycelium) fibers. Although NFs have outstanding potential from an economic, technical, environmental, and green credentials perspective, they have limitations, such as fiber-matrix incompatibility and moisture damage. These limitations make using NFs as reinforcement for different material systems challenging. Surface alterations are usually necessary to improve the adherence between fiber and matrix. With the upgrade, NFs have the potential as sustainable replacement for conventional materials for engineering applications. Future research should aim at reconciling the mechanical properties of NFs to improve composite quality and fiber-matrix adherence and performance. © 2025 The Authors

关键词： Biocomposites Fibrinous Keratinous Lignocellulosic Microorganism Natural fiber

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Effective monitoring of environmental hazardous drug moxifloxacin hydrochloride using silver selenide on octadecyl amine modified reduced graphene oxide composite

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Journal of Environmental Chemical engineering 2024年第1期12卷

作者： Hwa, Kuo-Yuan Ganguly, Anindita Graduate Institute of Organic and Polymeric Materials National Taipei University of Technology Taipei China Department of Molecular Science and Engineering National Taipei University of Technology Taipei China International Graduate Program in Energy and Optoelectronic Materials National Taipei University of Technology China

The precise detection of antibiotics is very critical. Here, silver selenide (Ag2Se) nanorods are hydrothermally synthesized and ultrasonically treated with rGO surface modified with octadecylamine (rGO-ODA). The optical, structural, morphological, and functional analysis were performed which revealed the orthorhombic pattern of the P2221 E space group, the crystalline purity of Ag2Se, and the substantial composite formation. The morphological studies revealed nanorod like structure of the Ag2Se material and wrinkled sheets of rGO-ODA. A sensor that detects moxifloxacin hydrochloride (MOXH) antibiotic using the cyclic voltammetry (CV), differential pulse voltammetry (DPV) and UV-Vis absorbance was developed. For DPV analysis, a quite low value for detection limit 12.46 nM was exhibited with 0.199 μM – 425.16 μM linear range, and a sensitivity of 5.0439 μA M−1cm−2. For UV-Vis, the sensor demonstrated a very low limit of detection 17.42 nM over 0.12 μM – 7.7 μM working range. The use of this sensor was validated in real-time analysis with industrial waste water, fish, human blood, and urine samples. The results suggested an excellent rate of analyte recovery and enhanced efficiency for MOXH detection with a potential for commercialization in the future. © 2023

关键词： Nanorods

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First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM3Te5 (M = Ti, Zr, Hf)

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Physical Review materials 2024年第12期8卷 126201-126201页

作者： Yifan Wei Arjyama Bordoloi Chaon-En (Aaron) Chuang Sobhit Singh Department of Mechanical Engineering University of Rochester Rochester New York 14627 USA Materials Science Program University of Rochester Rochester New York 14627 USA Center for Coherence and Quantum Optics University of Rochester Rochester NY 14627 USA

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM3Te5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM3Te5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds—CsTi3Te5, CsZr3Te5, and CsHf3Te5—are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi3Te5, CsZr3Te5, and CsHf3Te5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. This theoretical investigation sheds light on the intriguing quantum behavior of kagome metals.

关键词： Spin orbit coupling

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A Data-driven Framework to Accelerate the Discovery of Hybrid Cathode materials for Metal-based Batteries

arXiv

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arXiv 2024年

作者： Biby, Ahmed H. Rich, Benjamin S. Musgrave, Charles B. Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States Department of Materials Science and Engineering University of Utah Salt Lake CityUT84112 United States

Selecting materials for hybrid cathodes for batteries, which involve a combination of intercalation and conversion materials, has gained interest due to their combined synergistic and compromised properties that are not attainable by their homogeneous counterparts. Herein, we present a data-driven, chemistry-agnostic, and inverse material design framework for discovering hybrid cathode materials (HCMs) for metal-based batteries. This framework systematically explores the potential materials space for any given working ion, evaluates the candidate’s stability, and identifies the growth modes/adsorption of the components for a stable hybrid cathode. To demonstrate the application of the framework and its various possible outcomes, we performed a case study, for which the main design objective was to discover HCMs with an average gravimetric energy density surpassing that of the widely used high energy density NMC333 cathode material. The framework identified LiCr4GaS8-Li2S as a promising HCM that achieves an average energy density of 1,424 Wh/kg (on a lithiated cathode basis) that exceeds NMC333’s maximum theoretical energy density of 1,028 Wh/kg. The identified material has several additional desirable features: 1) possession of thermodynamically stable lithiated and delithiated intercalation and conversion phases;2) minimal volume change, upon (de)lithiation, that mitigates the high-volume change of the conversion material;3) high energy density that ameliorates the low energy density of the intercalation material;4) ability of the intercalation component to act as both a conductive additive and immobilizer of S, while simultaneously contributing to the total cathode energy density;5) the intercalation material serves as an ideal support for the soft sulfur species and finally, 6) we anticipate that the life span, self-discharge, mechanical integrity, and capacity fading are better than those of conventional Li-S batteries. The developed framework was instrumental f

关键词： Lithium compounds

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Manufacturing of PEEK-PDMS Composite materials for Intervertebral Disc Implants

Manufacturing of PEEK-PDMS Composite Materials for Intervert...

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International Conference on Electronics Packaging (ICEP)

作者： Heng-ching Mie Yu-chen Liu Jun Mizuno Department of Materials Science and Engineering National Cheng Kung University Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Department of Mechanical Engineering National Cheng Kung University

ISBN: (数字)9784991191176

ISBN: (纸本)9798350385908

The current treatment approach for lower back pain caused by intervertebral disc (IVD) degeneration involves the use of PEEK (polyether ether ketone) polymer or titanium alloy based spinal cages to replace the degenerated IVD. However, this method not only restricts the natural mobility of the vertebrae but also fails to mimic the structure and function of the human IVD with a single material. Additionally, the use of high-hardness materials may lead to vertebral settling, further contributing to lower back pain. Therefore, this study is dedicated to utilizing high-biocompatibility polymer (PEEK and Polydimethylsiloxane (PDMS)) composites to create an artificial IVD closely mimics the real intervertebral disc. Through adjusting the manufacture parameters, the proportion of PEEK and PDMS, and the porosity we were able to achieve the elastic modulus that is close to those of humans' IVD. Furthermore, the dual-layer structure can better replicate the functions and structure of human intervertebral disc then spinal cage.

关键词： Titanium alloys Pain Spine Implants Back Mechanical factors Manufacturing

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Enhancing PV solar panel efficiency through integration with a passive Multi-layered PCMs cooling system: A numerical study

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International Journal of Thermofluids 2024年 23卷

作者： Sheikh, Yahya Jasim, Muhammad Qasim, Muhammad Qaisieh, Alaa Hamdan, Mohammad O. Abed, Farid Materials Science and Engineering Program American University of Sharjah Sharjah United Arab Emirates Department of Mechanical Engineering American University of Sharjah Sharjah United Arab Emirates Department of Chemical and Biological Engineering American University of Sharjah Sharjah United Arab Emirates Civil Engineering Department American University of Sharjah Sharjah United Arab Emirates

Photovoltaic (PV) solar cells are at the forefront of sustainable electricity generation technologies, yet they exhibit relatively low efficiency. Typically, less than 20 % of the solar energy absorbed is converted into electrical energy, with the remainder converts into heat. This heat increases the PV panel's operating temperature, negatively impacting its efficiency and life expectancy. To mitigate this, a novel approach using multi-layered phase change materials (PCMs) has been examined in this study. The approach involves integrating organic PCMs (OPCMs) with metallic PCMs (MPCMs), enhancing PV panel cooling efficiency by attaching the multi-layer PCM to the panel's rear. This study, employing ANSYS FLUENT software's solidification and melting model, explores the impact of multi PCM layers thickness and total multi layers thickness on PV cell temperature and electrical efficiency. The analysis reveals that a multi-layered PCMs configuration with a thickness ratio of 15:85 between MPCM (CERROLOW-117® alloy) and OPCM (RT44) significantly decreases temperature rise in PV cells, resulting in a temperature drop of 59.6 °C. This improvement boosts PV panel performance by an average of 35.8 % compared to panels lacking cooling systems during peak sun hours under hot climate conditions characterized by ambient temperatures of 40 °C and high solar radiation exceeding 1000 W/m². This suggests that a carefully optimized PCM layering approach could markedly improve PV system efficiency, offering a practical solution to the overheating problem and extending the operational life of PV installations. © 2024 The Author(s)

关键词： Phase change materials

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Amine-Functionalized Carbon Nanodot Electrocatalysts Converting Carbon Dioxide to Methane

Amine-Functionalized Carbon Nanodot Electrocatalysts Convert...

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2022 AIChE Annual Meeting

作者： Yadav, Ram Manohar Li, Zhengyuan Zhang, Tianyu Sahin, Onur Roy, Soumyabrata Gao, Guanhui Guo, Huazhang Vajtai, Robert Wang, Liang Ajayan, Pulickel M. Wu, Jingjie Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Department of Physics VSSD College CSJM University Uttar Pradesh Kanpur208002 India Department of Chemical and Environmental Engineering University of Cincinnati CincinnatiOH45221 United States Institute of Nanochemistry and Nanobiology School of Environmental and Chemical Engineering Shanghai University Shanghai200444 China

ISBN: (纸本)9780816911189

The electrochemical conversion of carbon dioxide (CO2) to methane (CH4), which can be used not only as fuel but also as a hydrogen carrier, has drawn great attention for use in supporting carbon capture and utilization. The design of active and selective electrocatalysts with exceptional CO2-to-CH4 conversion efficiency is highly desirable;however, it remains a challenge. Here a molecular tuning strategy-in situ amine functionalization of nitrogen-doped graphene quantum dots (GQDs) for highly efficient CO2-to-CH4 conversion is presented. Amine functionalized nitrogen-doped GQDs achieve a CH4 Faradic efficiency (FE) of 63% and 46%, respectively, at CH4 partial current densities of 170 and 258 mA cm-2, approximating to or even outperforming state-of-the-art Cu-based electrocatalysts. These GQDs also convert CO2 to C2 products mainly including C2H4 and C2H5OH with a maximum FE of ˜10%. A systematic analysis reveals that the CH4 yield varies linearly with amine group content, whereas the C2 production rate is positively dependent on pyridinic N dopant content. This work provides insight into the rational design of carbon catalysts with CO2-to-CH4 conversion efficiency at the industrially relevant level. © 2021 Wiley-VCH GmbH.

关键词： Carbon dioxide

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Lithiophilic Chemistry Facilitated Ultrathin Lithium for Scalable Prelithiation

SSRN

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SSRN 2023年

作者： Wang, Kuangyu Yang, Cheng Yuan, Ruichuan Xu, Fei Zhang, Yingchuan Ding, Tiezheng Yu, Maosheng Xu, Xinxiu Long, Yuanzheng Wu, Yulong Li, Lei Li, Xiaoyan Wu, Hui State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing100084 China Center for Advanced Mechanics and Materials Applied Mechanics Laboratory Department of Engineering Mechanics Tsinghua University Beijing100084 China Department of NanoEngineering University of California San DiegoCA92093 United States

Prelithiation techniques play a critical role in the advancement of high-energy-density batteries. Among these techniques, ultrathin lithium (UTL) has emerged as a promising prelithiation reagent for anodes. However, there remains a need to explore an adjustable, efficient, and cost-effective method for manufacturing UTL. In this study, we introduce a technique for producing UTL with adjustable thicknesses ranging from 1.5 μm to 10 μm using blade-coating of molten lithium on polyvinylidene fluoride-modified copper current collectors. By employing the transfer-printing method, we prepare prelithiated graphite and Si-C composite electrodes, which exhibit significantly improved initial coulombic efficiencies of 99.60% and 99.32% in half cells, respectively. Moreover, the energy densities of Li(NiCoMn)1/3O2 and LiFePO4 full cells assembled with the prelithiated graphite electrodes increase by 13.1% and 23.5%, respectively. © 2023, The Authors. All rights reserved.

关键词： Lithium compounds

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X-photon 3D lithography by fs-oscillators:wavelength-independent and photoinitiator-free

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Light(Advanced Manufacturing) 2024年第4期5卷 89-101页

作者： Dimitra Ladika Antanas Butkus Vasileia Melissinaki Edvinas Skliutas Elmina Kabouraki Saulius Juodkazis Maria Farsari Mangirdas Malinauskas Institute of Electronic Structure and Laser Foundation for Research and Technology-Hellas70013 HeraklionGreece Department of Materials Science and Technology University of Crete70013HeraklionCrete Laser Research Center Faculty of PhysicsVilnius UniversitySaulėtekio Ave.10LT-10223 VilniusLithuania Optical Sciences Centre and ARC Training Centre in Surface Engineering for Advanced Materials(SEAM) School of ScienceSwinburne University of TechnologyMelbourneAustralia WRH Program International Research Frontiers Initiative(IRFI)Tokyo Institute of Technology Nagatsuta-choMidori-kuYokohamaJapan

Laser direct writing employing multi-photon 3D polymerisation is a scientific and industrial tool used in various fields such as micro-optics,medicine,metamaterials,programmable materials,etc.,due to the fusion of highthroughput and fine features down to hundreds of *** limitations of technology applicability emerge from photo-resin properties,however any material modifications can strongly affect its printability,as photoexcitation conditions alter as *** we present wavelength-independent 3D polymerisation using low peak power laser *** pulse repetition rate and fast laser direct writing was employed for advancing additive manufacturing out of the SZ2080^(TM)photo-resist without any *** of 517 nm,780 nm,and 1035 nm are shown to be suitable for producing 300 nm polymerized features even at high-up to 10^(5)μm/s-writing *** of organic-inorganic ratio in hybrid material results in shift and decrease of the dynamic fabrication window,yet not prohibiting the *** energy deposition per focal volume is achieved due to localized heating enabling efficient 3D *** spatio-selective photo-chemical crosslinking widens optical manufacturing capacity of non-photo-sensitive materials.

关键词： 3D polymerisation Nonlinear absorption Multi-photon absorption Laser direct writing Additive manufacturing Material engineering Organic-inorganic polymers SZ2080^(TM) Photosensitizer

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