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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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A comparative study of the structural and optoelectronic properties of Al- and Ga-doped ZnO films deposited by atmospheric pressure plasma jet

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Journal of Alloys and Compounds 2025年 1031卷

作者： Chou, Chih-Yun Chiu, Po-Han Chao, Yin-Chun Yen, Hung-Wei Juang, Jia-Yang Program in Nanoengineering and Nanoscience Graduate School of Advanced Technology National Taiwan University Taipei106319 Taiwan Department of Materials Science and Engineering National Taiwan University Taipei106319 Taiwan Department of Mechanical Engineering National Taiwan University Taipei106319 Taiwan

The high cost of gallium has driven interest in aluminum-doped zinc oxide (AZO) as a cost-effective alternative to gallium-doped zinc oxide (GZO). While prior studies have primarily focused on sputtering methods to compare AZO and GZO, research on non-sputtering techniques remains limited. Our previous works demonstrated favorable optoelectronic properties in GZO films deposited via atmospheric pressure plasma jet (APPJ);however, APPJ-deposited AZO has yet to be explored. In this study, we compare AZO and GZO thin films fabricated by APPJ under ambient conditions. We find that the deposition rate of AZO is approximately twice that of GZO under the same processing parameters, due to differences in droplet size from the ultrasonic generator. By adjusting precursor delivery and working distance (the nozzle-to-substrate gap), we can tune film thickness, morphology, and optoelectronic properties, showcasing APPJ's versatility over sputtering. Despite similar precursor concentrations and film thickness, AZO films exhibit lower carrier concentration (∼1 ×1020 cm–3) and mobility (∼7.5 cm2/Vs) than GZO (∼8 ×1020 cm–3 and ∼15 cm²/Vs), attributed to reduced aluminum incorporation (∼0.4 at% vs. ∼2.2 at% in GZO). Reducing the working distance from 2 mm to 1.5 mm improves both films’ structural integrity and optoelectronic performance (figure of merit increases by 140 % for GZO and 100 % for AZO). However, AZO remains inferior to GZO, highlighting the need for further optimization. © 2025 Elsevier B.V.

关键词： Transparent conducting oxides

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Resolving Contradictory Estimates of Band Gaps of Bulk PdSe2: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

arXiv

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arXiv 2025年

作者： Florio, Fred Camarasa-Gómez, María Ohad, Guy Naveh, Doron Kronik, Leeor Ramasubramaniam, Ashwin Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Institute for Nanotechnology and Advanced Materials Bar-Ilan University Ramat Gan52900 Israel Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States

Palladium diselenide (PdSe2)—a layered van der Waals material—is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the number of layers. However, there continues to be disagreement over the precise nature and value of the optical band gap of bulk PdSe2, owing to the rather small value of this gap that complicates experimental measurements and their interpretation. Here, we design and employ a Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional to investigate the electronic bandstructures and optical absorption spectra of bulk and monolayer PdSe2. In particular, we account carefully for the finite exciton center-of-mass momentum within a time-dependent WOT-SRSH framework to calculate the indirect optical gap and absorption onset accurately. Our results agree well with the best available photoconductivity measurements, as well as with state-of-the-art many-body perturbation theory calculations, confirming that bulk PdSe2 has an optical gap in the mid-infrared (upper-bound of 0.44 eV). More generally, this work further bolsters the utility of the WOT-SRSH approach for predictive modeling of layered semiconductors. Copyright © 2025, The Authors. All rights reserved.

关键词： Layered semiconductors

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Corrigendum to "Effect of cell imprinting on viability and drug susceptibility of breast cancer cells to doxorubicin" [Acta Biomaterialia, 2020, 113, 119-129] (Acta Biomaterialia (2020) 113 (119–129), (S1742706120303287), (10.1016/***.2020.06.007))

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Acta Biomaterialia 2025年 198卷 571-572页

作者： Shahriyari, Fatemeh Janmaleki, Mohsen Sharifi, Shahriar Hesar, Milad Eyvazi Hoshian, Sasha Taghiabadi, Reza Razaghian, Ahmad Ghadiri, Majid Peirovi, Afshin Mahmoudi, Morteza Nezhad, Amir Sanati Khademhosseini, Ali Division of Engineering in Medicine Department of Medicine Brigham and Women's Hospital Harvard Medical School CambridgeMA United States Division of Health Sciences & Technology Harvard-Massachusetts Institute of Technology Massachusetts Institute of Technology CambridgeMA United States Department of Materials Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Biomedical Engineering Graduate Program University of Calgary Canada Precision Health Program and Department of Radiology Michigan State University East LansingMI48824 United States RWTH Aachen University Templergraben 55 Aachen52062 Germany Department of Chemistry and Materials Science Aalto University School of Chemical Engineering Espoo Finland Department of Mechanical Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Nano-Biotechnology Department Pasteur Institute of Iran Tehran Iran Departments of Bioengineering Chemical and Biomolecular Engineering and Radiological Sciences Center for Minimally Invasive Therapeutics California NanoSystems Institute University of California – Los Angeles Los AngelesCA United States Terasaki Institute for Biomedical Innovation Los AngelesCA United States

The authors regret to report that the images for panels h (Plain PDMS) and I (MCF7-imprinted PDMS) in Fig. 3 were mistakenly taken from the same dataset, resulting in the omission of the correct image in panel h for the Plain PDMS day 7 image. We sincerely apologize for this error. For an accurate representation, please see the corrected Fig. 3 provided here along with its original figure caption. This does not affect the validity of the statistical analyses or the overall conclusions drawn from the study. © 2025

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Nonsaturated large magnetoresistance and transport dynamics in a n-doped cryogenic WSe2 field-effect device

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Physical Review B 2025年第12期111卷 125307-125307页

作者： Wei-Chen Lin Ching-Chen Yeh Jia-Zhu Zou Nhat Anh Nguyen Phan Inayat Uddin Hai Yen Le Thi Kenji Watanabe Takashi Taniguchi Gil-Ho Kim Department of Engineering and System Science National Tsing Hua University Hsinchu 300 Taiwan Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Department of Physics National Taiwan University Taipei 106 Taiwan Department of Electrical and Computer Engineering Sungkyunkwan University (SKKU) Suwon 164 Republic of Korea Sungkyunkwan Advanced Institute of Nano Technology (SAINT) Sungkyunkwan University (SKKU) Suwon 16419 Republic of Korea Research Center for Electronic and Optical Materials National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan Research Center for Materials Nanoarchitectonics National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan

Interest in the two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) continues to intensify, driven by their suitable band gaps to supplant silicon as next-generation semiconductor materials. Among various TMDs, tungsten diselenide (WSe2) is renowned for its superior electrical properties in carrier density and mobility under ambient conditions. Despite its notable attributes, the behavior of monolayer WSe2 in the electron-doped regime under cryogenic conditions remains largely uncharted, particularly concerning its magnetotransport properties. In this study, we reveal the transport mechanisms of monolayer WSe2 from high temperatures down to the cryogenic regime. As evident by Efros–Shklovskii variable-range hopping (E-S VRH) in the cryogenic regime, strong Coulomb interactions arise between electrons. Above 8 K, an uncommon nonsaturated quadratic large magnetoresistance (MR) can be explained by the wave-function shrinkage model, which is consistent with the E-S VRH transport mechanism. Notably, the nonsaturated quadratic large MR shows a magnitude up to 1740% at 13 T. These findings underscore the potential applications for monolayer WSe2 in cryogenic field-effect devices, magnetic sensors, and memory devices and mark a significant advance in magnetotransport research.

关键词： Monolayers

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Valorization of Spondias bahiensis waste: Ultrasound-assisted extraction, in vitro phenolics bioaccessibility, and effect on the stability of lipid-protein oxidation in pre-cooked goat meatballs

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Food Bioscience 2025年 69卷

作者： da Silva Ferreira, Valquíria Cardoso de Santana Neto, Deocleciano Cassiano Fernandes Santos, Miriane Moreira da Silva, Anna Júllia Bezerra de Azevedo Moura, Gleyce Swellen Santos Ribeiro, José Evangelista Lima, Marcos dos Santos Magnani, Marciane Silva, Fábio Anderson Pereira da Department of Management and Agro-industrial Technology Federal University of Paraíba Paraíba Bananeiras Brazil Post-graduate Program in Food Engineering Department of Chemical Engineering Federal University of Paraná Brazil Post-graduate Program in Food Science and Technology Department of Food Engineering Technology Center Federal University of Paraíba Paraíba Joao Pessoa 58051-900 Brazil Department of Food Engineering Technology Center Federal University of Paraíba Paraíba Joao Pessoa 58051-900 Brazil

This study aimed to optimize the ultrasound-assisted extraction of phenolic compounds from the bagasse of umbu-cajá (Spondias bahiensis), a native Brazilian fruit, and to assess their bioaccessibility. Additionally, the influence of different concentrations of the umbu-cajá bagasse (SBB) extract on the oxidative stability of pre-cooked goat meatballs was investigated over a 10-day refrigerated storage period by quantifying lipid oxidation products. A central composite rotational design determined the optimal ethanol concentration, sonication time, and bagasse-solvent ratio. The optimized extract was applied to meatballs at two concentrations: EX2 (meatballs with 7.0 g/100 g of added SBB extract) and EX4 (meatballs with 13.7 g/100 g of added SBB extract). A control treatment (no antioxidant) and BHT-treated meatballs (0.02 g/100 g) were included as references. Meatballs were evaluated by measuring instrumental color, peroxide value, TBARS, carbonyl compounds, and through simulated digestion. Optimal extraction conditions were 55 % ethanol, 20 min of sonication, and a 1:36.8 bagasse-to-solvent ratio (m/v). The extract showed high antioxidant activity and bioaccessibility of catechin (1243.75 %), epicatechin gallate (918.75 %), procyanidins B2 (915.38 %), gallic acid (319.76 %) and procyanidins B1 (136.36 %). SBB extract slowed lipid oxidation until day 10 and protein oxidation until day 5 but did not inhibit color change. The meatballs had low content of oxidative compounds and high antioxidant capacity in the intestinal fraction, indicating that SBB extract can partially or totally replace the synthetic preservative. © 2025

关键词： Antioxidant Goat meat In vitro gastrointestinal digestion Oxidation Phenolic compounds Umbu-cajá

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Hydrogen Storage Properties of the Ti18V24Nb23Cr33Al2Multicomponent Alloy Using Ti6V4Al Alloy Scraps as Feedstock Material

ACS Sustainable Resource Management

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ACS Sustainable Resource Management 2025年第5期2卷 807-814页

作者： Mariana de Brito Ferraz Claudia Zlotea Walter José Botta Guilherme Zepon Federal University of São Carlos Graduate Program in Materials Science and Engineering (PPGCEM/UFSCar) Rodovia Washington Luiz Km 235 São Carlos 13565-905 São Paulo Brazil Institut de Chimie et des Matériaux de Paris-Est CNRS UMR 7182 2-8 Rue Henri Dunant 94320 Thiais France Federal University of São Carlos Graduate Program in Materials Science and Engineering (PPGCEM/UFSCar) Rodovia Washington Luiz Km 235 São Carlos 13565-905 São Paulo Brazil；Federal University of São Carlos Department of Materials Engineering (DEMa/UFSCar) Rodovia Washington Luiz Km 235 São Carlos 13565-905 São Paulo Brazil

Hydrogen storage in metal hydrides has been extensively studied due to their capacity to reversibly absorb hydrogen under relatively low pressures. Multicomponent alloys, especially those of the Ti-V-Nb-Cr system, have garnered significant attention because of the possibility of fine-tuning the hydrogen storage properties by compositional control. However, most of the investigations on multicomponent alloys rely on high-purity elements as feedstock materials, which can have a substantial environmental impact due to the energy-intensive processes required to achieve such purity levels. In this work, we propose an alternative approach by utilizing Ti6Al4V alloy (ASTM F136) scraps from the biomedical industry as feedstock material to produce Ti18Nb23V24Cr33Al2. The alloy was synthesized by using an arc-melting process, combining Ti6Al4V scraps with other pure elements. Structural analysis using X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed the formation of a microstructure composed predominantly by a body-centered cubic (BCC) solid solution with a small micro segregation providing additional microstructural insights. The Ti18Nb23V24Cr33Al2alloy exhibited a hydrogen storage capacity of 2.75 wt % H2with room temperature reversibility, presenting hydrogen storage properties comparable to those of a (TiVNb)65Cr35alloy produced only from high-purity *** study presents a sustainable approach to producing Ti18Nb23V24Cr33Al2alloy from Ti6Al4V machine chips, achieving efficient hydrogen storage with reduced environmental impact.

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Early and advanced crystallization stages in lithia-alumina-silica glasses nucleated by ZrO2

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Ceramics International 2025年

作者： Revelo, Raúl Julián Souza, Mauricio Lima Pena, Rafaella Bartz Yoshida, Satoshi Zanotto, Edgar Dutra Federal University of São Carlos Graduate Program in Materials Science and Engineering SP São Carlos13565-905 Brazil São Carlos Institute of Physics University of São Paulo SP São Carlos13566-590 Brazil Materials Integration Laboratories AGC Inc 1-1 Suehiro-Cho Tsurumi-Ku Kanagawa Yokohama230-0045 Japan

ZrO2 is one of the most effective and widely used nucleating agents in various families of glass-ceramics;however, its detailed mechanism remains a subject of debate. Understanding its nucleation mechanism requires a thorough analysis of microstructural evolution and the identification of factors influencing this process. This study investigates the effects of ZrO2 incorporation on the internal nucleation and microstructural evolution in stoichiometric LAS (Li2O·Al2O3·nSiO2) glass-ceramics of varying composition. Glasses with different SiO2 molar ratios (n = 2, 4, 5, and 6) were prepared with ZrO2 additions of 3.0 and 3.5 mol%. Several thermal treatments were employed, followed by characterization using XRD, SEM, STEM, and Raman spectroscopy. The results indicate that a minimum of 3.5 mol% ZrO2 is required to induce internal nucleation in LAS glasses with n = 4, 5, and 6. In these compositions, Zr-enriched regions formed through liquid-liquid phase separation serve as preferential sites for ZrO2 crystal precipitation, which subsequently induces the nucleation of β-quartz solid solution. Upon further treatment at higher temperatures, this metastable phase transforms into β-spodumene or its solid solution. As expected, increasing SiO2 content enhances glass network polymerization, as evidenced by the increased presence of Q3 species in Raman spectroscopy, leading to higher characteristic temperatures of glass transition and peak crystallization in DSC analyses. A higher SiO2 content results in fewer but larger crystals, whereas a lower SiO2 content promotes a higher number density of crystals within the glass matrix. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Glass ceramics

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Can air carbon arc gouging sensitize stabilized or low-carbon austenitic stainless steel?

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International Journal of Pressure Vessels and Piping 2025年 217卷

作者： de Bribean Guerra, Arthur Campesan, Gabriel Roberto Bolfarini, Claudemiro Koga, Guilherme Yuuki Federal University of São Carlos Department of Materials Science and Engineering Rod. Washington Luís SP São CarlosCEP 13565–905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering Rod. Washington Luís SP São CarlosCEP 13565–905 Brazil Rod. Washington Luís SP São CarlosCEP 13565–905 Brazil

This paper challenges the widespread skepticism surrounding the use of air carbon arc gouging (ACAG) in repair welding for critical applications in stainless steels, such as oil and gas assets, by evaluating its effects on the electrochemical properties of AISI 316L and AISI 321 austenitic stainless steels. This investigation examines the degree of sensitization and intergranular corrosion susceptibility in a simulated repair scenario. The experimental setup involved creating a gouged groove (6–7 mm depth) adjacent to the heat-affected zone (HAZ) using air carbon arc gouging (ACAG), followed by rewelding via submerged arc welding (SAW). Welded joints were analyzed under three surface preparation conditions after gouging: i) no cleaning, ii) brushing, and iii) rectifying. Electrochemical evaluation was conducted using the double loop potentiokinetic reactivation (DL-EPR) technique in accordance with ISO 12732:2017, while susceptibility to intergranular corrosion was assessed using ASTM A262-15, Practice A, oxalic acid etching tests. The results debunk the prevailing assumption that ACAG inevitably compromises the corrosion resistance of stainless steels. They demonstrate that, even without post-process cleaning, the procedure does not increase sensitization or susceptibility to intergranular attack. These findings validate ACAG as a viable, efficient, and cost-effective method for repair welding in low-carbon or stabilized austenitic stainless steels, simulating field conditions. This includes demanding industries such as oil and gas, where it ensures effective defect removal and full weld penetration while preserving asset integrity and resistance to localized corrosion. © 2025 Elsevier Ltd

关键词： Austenitic stainless steel

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An evaluation of the corrosion behavior of orthodontic Ni-Ti archwires as a function of residence time the oral cavity

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ECS Transactions 2012年第50期50卷 99-112页

作者： Britto, Káthia M.F. Macedo, Daniel A. Nascimento, Rubens M. Martinelli, Antonio E. Júnior, Hélio S. Materials Science and Engineering Post-Graduate Program Federal University of Rio Grande Do Norte 59072-970 Natal Brazil

The objective of the present study was to evaluate the effect of the residence time in the oral cavity on the electrochemical and microstructural properties of nickel-titanium superelastic and thermoelastic archwires aiming at establishing optimum treatment parameters regarding materials selection and maintenance of orthodontic apparatus. The corrosion behaviour of commercial archwires of different diameters was studied after periods of use from 1 to 3 months in the oral cavity of patients submitted to orthodontic treatment. Electrochemical measurements and scanning electron microscopy (SEM) were performed. The results revealed that the stiffness of superelastic archwires increased upon use, making it unnecessary to replace archwires in the early stages of treatment with the objective of adapting the diameter of the wire. Electrochemical tests suggested extremely high corrosion resistance of the nickel-titanium alloy even in severe acid environment. SEM images revealed limited pit formation concentrated in the archwire-bracket contacts. © The Electrochemical Society.

关键词： Dental orthoses

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