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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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Sodium niobate with high photocatalytic activity for the removal of organic dye and inactivation of Escherichia coli, Staphylococcus aureus, and Klebsiella pneumoniae bacteria: the effect of Zn doping on these properties

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Ceramics International 2025年

作者： Fernandes, Daiane Raubach, Cristiane Trassante, Carla Dias, Vagner Melo, Luize Silveira, Marcelle Carvalho, Ramon Moreira, Mario Jardim, Pedro Ferrer, Mateus Giongo, Janice Vaucher, Rodrigo Longo, Elson Cava, Sergio Post-Graduate Program in Materials Science and Engineering Federal University of Pelotas RS Pelotas96010-610 Brazil Post-Graduate Program in Microbiology and Parasitology Federal University of Pelotas RS Capão do Leão96160-000 Brazil Post-Graduate Program in Physics Federal University of Pelotas RS Capão do Leão96160-000 Brazil Functional Materials Development Center São Carlos Federal University SP São Carlos13565-905 Brazil

NaNbO3 doped with Zn (0.00, 0.02, and 0.05 mmol) was synthesized by the microwave-assisted hydrothermal method. Photocatalytic and antibacterial activities were investigated. X-ray diffraction revealed the coexistence of two orthorhombic symmetries (P21ma and Pbma), with doping promoting a progressive increase in the Pbma fraction. All samples exhibited a fiber-like shape (diameter of ∼200 nm), which remained unchanged with doping. The low Zn content (0.02 mmol) reduced the band gap energy from 3.08 to 2.95 eV. As a result, this sample exhibited superior photocatalytic activity, achieving 100 % RhB dye degradation within 45 min, under UV light. Scavenger tests revealed that hydroxyl radicals, holes, and superoxide radical anions were the main active species involved in the photocatalytic reaction. Additionally, the photocatalyst demonstrated excellent recyclability over three consecutive cycles. Pure NaNbO3 exhibited strong antibacterial activity, completely inhibiting the growth of S. aureus, E. coli, and K. pneumoniae at the tested concentrations. Although the Zn-doped sample also demonstrated antibacterial action, the response was concentration-dependent. This study is the first report on Zn doping in NaNbO3, as well as the first investigation of its antibacterial activity against K. pneumoniae and S. aureus. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Escherichia coli

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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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Assessing the Microstructure of SnBiZn Alloys during Semisolid Treatment

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Advanced engineering materials 2025年

作者： de Siqueira Simioli, Carolina de Gouveia, Guilherme Lisboa Spinelli, José Eduardo Department of Materials Science and Engineering Federal University of São Carlos Rod. Washington Luis SP São CarlosCEP 13565–905 Brazil Graduate Program in Materials Science and Engineering Federal University of São Carlos Rod. Washington Luis Km 235 SP São CarlosCEP 13565-905 Brazil

The development of new alloys for semisolid processing is a key demand of Industry 4.0, driven by the limited knowledge in this area, particularly for Sn-based alloys. The primary goal is to design alloys suitable for thixocasting and semisolid additive manufacturing. While Zn is known to influence SnBi alloys by affecting their microstructure, wettability, and intermetallic compound formation, its impact on globule size, morphology, and microstructural coarsening/stability over aging remains largely unexplored, despite the potential implications for semisolid processability and final product reliability. In this research, stability in high-temperature experiments is verified for the Sn40Bi and Sn40Bi2Zn alloys (wt%). Five different heat treatment periods of 20, 40, 60, 90, and 120 min are applied to the samples, each subjected to its respective eutectic temperature according to CALPHAD computations. The microstructure of both alloys is characterized by Sn-rich globules for times higher than 90 min, which are noticeably finer and less elongated in the Sn40Bi2Zn alloy compared to the Sn40Bi. This globule refinement in Sn40Bi2Zn alloy can be attributed to the presence of Zn needles at the dendrite boundaries that pin the Sn-rich regions and prevent them from growing freely. Over time, while Bi saturates near its solubility limit in Sn matrix at 60 min and remains stable up to 120 min, the Sn40Bi2Zn alloy exhibits a progressive increase in Bi content between 60 and 120 min, reaching the saturation level at 120 min. The Sn40Bi2Zn alloy exhibits higher globule microhardness in the 90 min samples, primarily due to Zn hardening in solid solution. © 2025 The Author(s). Advanced engineering materials published by Wiley-VCH GmbH.

关键词： Niobium alloys

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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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Al–20Sn–1Cu self-lubricating alloy: Correlations between microstructure coarsening, mechanical, and application properties

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Journal of materials Research and Technology 2025年 36卷 7284-7303页

作者： Sarah De Albuquerque Vinicius Leme Andrade Rodrigo V. Reyes Guillaume Reinhart Danielle Cristina Camilo Magalhães Henri Nguyen-Thi José Eduardo Spinelli Aix Marseille Univ Université de Toulon CNRS IM2NP Marseille France Federal University of São Carlos Graduate Program in Materials Science and Engineering 13565-905 São Carlos SP Brazil Department of Materials Engineering Federal University of São Carlos 13565-905 São Carlos SP Brazil

This study investigated the microstructure, microhardness, tensile strength, and dry wear behavior of the cast Al–20Sn–1Cu alloy (wt. %), focusing on the relationship between β-Sn phase morphology and the results. The Al–Sn–Cu alloys have been shown to be promising for plain bearing applications due to their self-lubricating properties. However, those alloys exhibit peculiar behaviors contrary to the classical Archard equation, which relates hardness to wear resistance, or to the typical behavior of metallic alloys, where increasing strength generally leads to a reduction in ductility. This can be attributed to the morphology, fraction and distribution of the β-Sn phase, a component of low hardness and strength but essential for self-lubricating functionality. In this study, the Al–20Sn–1Cu alloy solidified under a wide range of cooling rates varying from 1.0 to 28.9 °C/s was investigated. Dendritic spacing was measured using an automated method proposed in this study. The results showed that more refined samples had better tensile properties but compromised wear behavior. When the microstructure was refined up to dendritic spacing of 15.7 μm, a good combination between strength and ductility was achieved: a tensile strength of 72 MPa and an elongation of 14 % were obtained. These results can be explained by the increased contact area between the α-Al and β-Sn phases, which favors a strain hardening mechanism. However, these samples have very small β-Sn particles, which are insufficient to form an effective lubricating layer, resulting in severe wear due to adhesion. Despite that, it achieved a lower wear coefficient compared to other self-lubricating alloys reported in the literature.

关键词： Al-alloys Self-lubricating alloys Solidification Microstructure Wear Mechanical properties

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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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Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field

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Journal of Aerosol science 2025年 188卷

作者： Jeong, Seung Weon Kim, Yeonseo Lim, Hyung-Kyu Chan Kim, Min Song, Chul Han Lee, Sangheon Department of Chemical Engineering and Materials Science Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Graduate Program in System Health Science and Engineering Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Division of Chemical Engineering and Bioengineering Kangwon National University Chuncheon Gangwon-do24341 Korea Republic of Department of Chemical Engineering Jeju National University Jeju63243 Korea Republic of Gwangju Institute of Science and Technology Gwangju61005 Korea Republic of

Chemical pollutant molecules dispersed in the atmosphere in the form of particulate matter are harmful to humans. Accurate data sets on the volatility of particulate matter components are required to address the ongoing issues of air pollution, as volatility determines the distribution of particulate components between gas and particle phases. Herein, we estimate the volatility for representative components of particulate matter by calculating the enthalpy of vaporization using molecular dynamics simulations. Compared with conventional static prediction methods such as Hansen solubility parameter and conductor-like screening model methods, the molecular dynamics method proves to effectively and accurately predict enthalpies of vaporization for a wide range of particulate matter components without additional parameter optimization. Using the molecular dynamics approach, we calculate enthalpies of vaporization for 71 representative organic species that could be primary particulate matter sources. The predicted enthalpy of vaporization values can be used as a fundamental data set for future air quality modeling and scientific understanding of the formation of particulate matter. Given the limitations in experimentally characterizing the volatility of various components in particulate matter, we envisage that our dynamical method based on the evaluation of intermolecular interactions can also be used to study the dynamics associated with the formation of particulate matter in addition to providing thermodynamic data. © 2025 Elsevier Ltd

关键词： Air quality

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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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