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Decoupling mechanical and chemical effects on energetics of coherent nanoprecipitates with interfacial segregation

Scripta Materialia 2024年 250卷

作者： Chiu, Yu-ning Yen, Shao-yu Yu, Chung-yi Lin, Shih-kang Department of Materials Science and Engineering National Cheng Kung University Tainan70101 Taiwan Aluminum Prod R&D Section New Materials R&D Department Kaohsiung81233 Taiwan Research Center National Cheng Kung University Tainan70101 Taiwan Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan70101 Taiwan Core Facility Center National Cheng Kung University Tainan70101 Taiwan

Interfacial energetics for coherent interfaces are typically calculated using two key concepts: interfacial energy and coherency strain energy. Although these calculations are well-established in pristine systems, their direct application to doped systems often leads to inaccuracies. This is primarily because foreign solute atoms not only modify interfacial energetics but also introduce additional mechanical and chemical effects within the bulk phases. To address this, our study employs the PSTRESS tag in VASP to simulate equivalent lattice stresses induced by solute atoms without physically incorporating them. This novel approach allows us to isolate the doping energy caused by the solute atoms’ mechanical and chemical effects, thereby enhancing our understanding of the impacts of dopants solely on interfacial energetics. Furthermore, we extend the calculations of interfacial energy and coherency strain energy to doped interfaces, providing a precise and effective evaluation method for both bulk and interfacial energetics in doped systems. © 2024 Acta Materialia Inc.

关键词： Interfacial energy

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Effect of Order of Addition and Precursor/Reductor Ratio on Direct Synthesis of TiO2 Nanoparticles: Synthesis, Characterization, and Photocatalytic Performance

SSRN

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SSRN 2022年

作者： Goulart, Silviany de Souza Pereira, Mariana Benetti, Renata Martins Bellettini, Gécica Cardoso Elyseu, Fábio Dal-Bó, Alexandre Gonçalves Bernardin, Adriano Michael Graduate Program on Materials Science and Engineering Universidade do Extremo Sul Catarinense Santa Catarina Criciúma88806-000 Brazil Ceramic Materials Group Parque Científico e Tecnológico Santa Catarina Criciúma88807-420 Brazil

Titanium dioxide (TiO2) is the most used semiconductor for heterogeneous photocatalysis. However, there is a limitation of its application, since TiO2 is activated only under ultraviolet radiation. Sunlight has only about 5% of UV radiation and, consequently, there are limitations for the application and commercialization of this semiconductor. The present study aimed to obtain nanostructured TiO2 powders for photocatalysis under UV light by a direct synthesis route, obtaining anatase and rutile phases without further heat treatment. A 2k factorial experimental design was used to evaluate the effect of the order of addition of precursors and their ratio on the synthesis of NPs. TiO2 nanoparticles with large surface area were synthesized via controlled precipitation method. The NPs were characterized by XRD, DSC/TG, FTIR, BET, DLS, ELS, UV-Vis, FESEM-EDS, and photocatalytic activity test. The commercial TiO2 NP P25 was used as standard photocatalyst for comparison with the obtained samples. The surface area measured by the BET method for the synthesized samples was approximately three to five times higher when compared to P25. The photoactivity of the synthesized samples and P25 were determined for the degradation of the methylene blue and rhodamine B dyes under UVA radiation. The results showed that the synthesized samples have an efficiency equivalent to the P25 sample. The synthesis of nanoparticles via the controlled precipitation method using only two reagents proved to be a viable and promising route. The method does not require heat treatment for titanium dioxide crystallization and is still capable of producing a mixture of ideal phases to delay the recombination of the photogenerated electron-hole pair, contributing to the increase of the photocatalytic efficiency. © 2022, The Authors. All rights reserved.

关键词： Titanium dioxide

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Unraveling the stable cathode electrolyte interface in all solid-state thin-film battery operating at 5V

arXiv

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arXiv 2022年

作者： Shimizu, Ryosuke Cheng, Diyi Zhang, Minghao Lu, Bingyu Wynn, Thomas A. Burger, Randall Kim, Min-Cheol Zhu, Guomin Meng, Ying Shirley Department of NanoEngineering University of California San Diego La Jolla CA United States Materials Science and Engineering Program University of California San Diego La Jolla CA United States Pritzker school of Molecular Engineering University of Chicago ChicagoIL60637 United States

Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes continuous cell degradation through the oxidative decomposition of carbonate-based liquid electrolytes. In contrast, some solid-state electrolytes have a wide electrochemical stability range and can withstand the required oxidative potential. In this work, a thin-film battery consisting of a LNMO cathode with a solid lithium phosphorus oxynitride (LiPON) electrolyte is tested and their interface before and after cycling is characterized. With Li metal as the anode, this system can deliver stable performance for 600 cycles with an average Coulombic efficiency > 99%. Neutron depth profiling indicates a slight overlithiated layer at the interface prior to cycling;a result that is consistent with the excess charge capacity measured during the first cycle. Cryogenic electron microscopy further reveals intimate contact between LNMO and LiPON without noticeable structure and chemical composition evolution after extended cycling, demonstrating the superior stability of LiPON against a high voltage cathode. Consequently, we propose design guidelines for interface engineering that could accelerate the commercialization of a high voltage cell with solid or liquid electrolytes. Copyright © 2022, The Authors. All rights reserved.

关键词： Cathodes

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Ultralong Ionic Chains with Lengths Over 10 μm: A Control of Ionic Molecular engineering

SSRN

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SSRN 2023年

作者： Wang, Jie Kong, Kangren Guan, Jiaqi Ma, Xiaoming Liu, Xin Jin, Chuanhong Pan, Haihua Liu, Zhaoming Tang, Ruikang Department of Chemistry Zhejiang University Hangzhou310027 China Instrumentation and Service Center for Physical Sciences Westlake University Hangzhou310024 China College of Materials Science and Engineering Zhejiang University Hangzhou310027 China State Key Laboratory of Silicon Materials Zhejiang University Hangzhou310027 China Qiushi Academy for Advanced Studies Zhejiang University Hangzhou310027 China

The synthesis of ultralong monomolecular chains is challenging in general chemistry. Such chains have rarely comprised ionic substances due to the lack of intrinsic direction for ionic bonds, which leads to closely packed clusters or crystals. Herein, we report the discovery of an ultralong silver acetate (AgAc) monomolecular chain with an average length of over 10 μm;the chain has no branches, and the chemical formula is (Ag+Ac-)>38000. The molecular structure exhibits a zigzag arrangement of Ag+ ions, and the Ag+-Ag+ skeleton is similar to the C-C skeleton in organic or polymeric chain-structured molecules. Our discovery allows the typical chain-structured molecular skeletons achieved in covalent compounds of organic chemistry/polymer chemistry to be achieved analogously with many more ions, which would lead to a re-establishment of a chemical foundation for ionic molecular engineering both in theory and in practice. © 2023, The Authors. All rights reserved.

关键词： Musculoskeletal system

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WebFRIS: An efficient web-based decision support tool to disseminate end-to-end risk information for flood management

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Journal of Environmental Management 2021年 288卷 112456页

作者： Mohanty, Mohit Prakash Karmakar, Subhankar Environmental Science and Engineering Department Indian Institute of Technology Bombay Mumbai400076 India Interdisciplinary Program in Climate Studies Indian Institute of Technology Bombay Mumbai400076 India Centre for Urban Science and Engineering Indian Institute of Technology Bombay Mumbai400076 India

The present study describes the development of a web-based flood risk information system ‘WebFRIS’ for Jagatsinghpur district, a severely flood-prone region in Eastern India. The WebFRIS is designed by using various readily available open-source web tools and packages such as Google Map, PHP, MySQL, and JSON. Special emphasis is directed towards designing the layout and architecture, to be easily accessible by any end-user irrespective of any technical know-how. The WebFRIS illustrates spatial maps of flood hazard, socio-economic vulnerability, and flood risk at the village level for two-time scenarios. While analyzing a set of graphical statistics depicting the changes in flood risk components, a significant increase in high and very-high categories of both flood hazard (~140%) and socio-economically vulnerable villages (~68%) is noticed during Scenario-I. The number of villages facing compound risk (contributed equally by flood hazard and socio-economic vulnerability) nearly doubled in Scenario-I. A spatial analysis of diametric changes in flood risk shows that a large proportion of villages in Balikuda, Ersama, and Tirtol tehsils have undergone radical changes. Following these observations, a set of possible engineering, social, and policy measures are proposed, whose implementation in the near future is expected to reinforce flood management in the study area. The WebFRIS architecture is flexible, easy-to-use;it is expected to provide crucial lessons to the local bodies, town-planners, water professionals, flood experts, and also the citizens, a precious knowledge on flood risk management. The WebFRIS may be considered as a precious cartographic product for environmental management. The proposed web platform is generic, as it can be applied to study other inter-related systems such as environmental protection, land-use planning, coastal habitat restoration, and community resilience building. [Table presented] © 2021 Elsevier Ltd

关键词： Floods

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Spectroscopic investigation and local structure of Eu3+ ions in lead phosphate glasses for optical device applications

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Optik 2024年 300卷

作者： Basavapoornima, Ch. Masthanaiah, E. Vijaya, N. Depuru, Shobha Rani Kaewkhao, J. Pecharapa, Wisanu Jayasankar, C.K. Department of Physics Sri Venkateswara University Tirupati517 502 India Institute of Aeronautical Engineering Hyderabad500 043 India Physics Program Faculty of Science and Technology Nakhon Pathom Rajabhat University Pathom Nakhon73000 Thailand Nakhon Pathom Rajabhat University Pathom Nakhon73000 Thailand College of Materials Innovation and Technology King Mongkut's Institute of Technology Ladkrabang Bangkok Ladkrabang10520 Thailand

Phosphate-based glasses are promising materials which are being employed for broad range of applications whereas Eu3+ is an efficient activator due to its predominant 5D0 →7F2 emission (red region). In this direction, an attempt has been made to investigate the effect of Eu3+ ions doped lead phosphate glasses (PPbKANEu: P2O5+PbO+K2O+Al2O3+Na2O+Eu2O3) to explore possible photonic device applications. Optical absorption, excitation, photoluminescence and decay rates are used to characterize the PPbKANEu glasses. The photoluminescence spectrum of Eu3+:PPbKAN glasses exhibit emission channels from the first excited (5D0) to the ground (7FJ (J =0–4)) multiplets. To determine the local site symmetry of surrounding Eu3+ ions, the relative fluorescence intensity ratio of 5D0→7F1 versus 5D0→7F2 emission channels has been analyzed. The emission spectrum of PPbKANEu glasses exhibits a comprehensive lifting of degeneracy of 5D0→7F2 and 5D0→7F1 emission channels. By considering C2v symmetry for Eu3+ ions, the second (B02= −406 and B22=−158) and fourth (B04=980, B24=297 and B44=926 cm–1) rank crystal–field (CF) characteristics were estimated along with CF strength factor (S= 402 cm–1). The lifetime of 5D0 state is estimated to be 2.09, 2.23, 2.21 and 2.21 ms for 0.1, 0.5, 1.0 and 2.0 mol% of Eu3+ ions, respectively. The analysis of the decay times reveals that the lifetime of 5D0 state is less affected by the concentration of the Eu3+ ion. The results are compared and discussed with reported values and confirm the potentiality of the PPbKANEu glasses for optical device applications in visible regions. © 2024 Elsevier GmbH

关键词： Ions

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Crystallizing Kagome Artificial Spin Ice

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Physical Review Letters 2022年第5期129卷 057202-057202页

作者： Wen-Cheng Yue Zixiong Yuan Yang-Yang Lyu Sining Dong Jian Zhou Zhi-Li Xiao Liang He Xuecou Tu Ying Dong Huabing Wang Weiwei Xu Lin Kang Peiheng Wu Cristiano Nisoli Wai-Kwong Kwok Yong-Lei Wang Research Institute of Superconductor Electronics School of Electronic Science and Engineering Nanjing University Nanjing 210023 China Jiangsu Provincial Key Laboratory of Advanced Photonic and Electronic Materials School of Electronic Science and Engineering Nanjing University Nanjing 210093 China Materials Science Division Argonne National Laboratory Argonne Illinois 60439 USA Department of Physics Northern Illinois University DeKalb Illinois 60115 USA Purple Mountain Laboratories Nanjing 211111 China Research Center for Quantum Sensing Zhejiang Lab Hangzhou Zhejiang 311121 China Theoretical Division and Center for Nonlinear Studies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA

Artificial spin ices are engineered arrays of dipolarly coupled nanobar magnets. They enable direct investigations of fascinating collective phenomena from their diverse microstates. However, experimental access to ground states in the geometrically frustrated systems has proven difficult, limiting studies and applications of novel properties and functionalities from the low energy states. Here, we introduce a convenient approach to control the competing diploar interactions between the neighboring nanomagnets, allowing us to tailor the vertex degeneracy of the ground states. We achieve this by tuning the length of selected nanobar magnets in the spin ice lattice. We demonstrate the effectiveness of our method by realizing multiple low energy microstates in a kagome artificial spin ice, particularly the hardly accessible long range ordered ground state—the spin crystal state. Our strategy can be directly applied to other artificial spin systems to achieve exotic phases and explore new emergent collective behaviors.

关键词： Frustrated magnetism Magnetic order Spin ice Nanostructures

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Recent analytical techniques, and potential eco-toxicological impacts of textile fibrous microplastics (FMPs) and associated contaminates: A review

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Chemosphere 2023年第1期326卷 138495页

作者： Yadav, Sangita Kataria, Navish Khyalia, Pradeep Rose, Pawan Kumar Mukherjee, Santanu Sabherwal, Himani Chai, Wai Siong Rajendran, Saravanan Jiang, Jheng-Jie Khoo, Kuan Shiong Department of Environmental Science and Engineering Guru Jambheswar University of Science &Technology Haryana Hisar125001 India Department of Environmental Sciences J. C. Bose University of Science and Technology YMCA Haryana Faridabad121006 India Department of Environmental Science Maharshi Dayanand University Haryana Rohtak124001 India Department of Energy and Environmental Sciences Chaudhary Devi Lal University Haryana Sirsa125055 India Shoolini University of Biotechnology and Management Sciences Solan Himachal Pradesh Sultanpur173229 India Department of Mechanical and Electro-Mechanical Engineering National Sun Yat-Sen University Kaohsiung80424 Taiwan Faculty of Engineering Department of Mechanical Engineering University of Tarapaca Avda. General Velasquez Arica1775 Chile Department of Environmental Engineering Chung Yuan Christian University Taoyuan320314 Taiwan Chung Yuan Christian University Taoyuan320314 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Taiwan Department of Biotechnology Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Chennai602105 India Centre for Research and Graduate Studies University of Cyberjaya Persiaran Bestari Selangor Cyberjaya63000 Malaysia

Despite of our growing understanding of microplastic's implications, research on the effects of fibrous microplastic (FMPs) on the environment is still in its infancy. Some scientists have hypothesized the possibility of natural textile fibres, which may act as one of the emerging environmental pollutants prevalent among microplastic pollutants in the environment. Therefore, this review aims to critically evaluate the toxic effects of emerging FMPs, the presence, and sources of FMPs in the environment, identification and analytical techniques, and the potential impact or toxicity of the FMPs on the environment and human health. About175 publications (2011–2023) based on FMPs were identified and critically reviewed for transportation, analysis and ecotoxicological behaviours of FMPs in the environment. Textile industries, wastewater treatment plants, and household washing of clothes are significant sources of FMPs. In addition, various characterization techniques (e.g., FTIR, SEM, RAMAN, TGA, microscope, and X-Ray Fluorescence Spectroscopy) commonly used for the identification and analysis of FMPs are also discussed, which justifies the novelty aspects of this review. FMPs are pollutants of emerging concern due to their prevalence and persistence in the environment. FMPs are also found in the food chain, which is an alarming situation for living organisms, including effects on the nervous system, digestive system, circulatory system, and genetic alteration. This review will provide readers with a comparison of different analytical techniques, which will be helpful for researchers to select the appropriate analytical techniques for their study and enhance their knowledge about the harmful effects of FMPs. © 2023 Elsevier Ltd

关键词： Textiles

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Quantum Criticality in YbCu4Ni

arXiv

引用

arXiv 2023年

作者： Osato, Kotaro Taniguchi, Takanori Okabe, Hirotaka Kitazawa, Takafumi Kawamata, Masahiro Hongfei, Zhao Ikeda, Yoichi Nambu, Yusuke Sari, Dita Puspita Watanabe, Isao Nakamura, Jumpei G. Koda, Akihiro Gouchi, Jun Uwatoko, Yoshiya Fujita, Masaki Institute for Materials Research Tohoku University Katahira Sendai980-8577 Japan Department of Physics Tohoku University Aoba Sendai980-8578 Japan Organization for Advanced Studies Tohoku University Sendai980-8577 Japan FOREST Japan Science and Technology Agency Saitama Kawaguchi332-0012 Japan Innovative Global Program College of Engineering Shibaura Institute of Technology Saitama337-8570 Japan Meson Science Laboratory Nishina Center for Accelerator-Based Science RIKEN Saitama Wako351-0198 Japan Institute of Materials Structure Science High Energy Accelerator Research Organization Ibaraki Tsukuba305-0801 Japan The Institute for Solid State Physics University of Tokyo Chiba Kashiwa277-8581 Japan

We report on the quantum criticality of YbCu4Ni as revealed by our combined micro- and macro-measurements. We determine the crystal structure of YbCu4Ni with site mixing by neutron diffraction measurements, which suggests the possible presence of Kondo disorder. However, decreasing the local spin susceptibility distribution and the development of spin fluctuations below 10 K at ambient pressure by muon spin rotation and relaxation measurements suggests that YbCu4Ni exhibits quantum criticality. Therefore, our experimental results indicate that YbCu4Ni is a new material that exhibits quantum criticality under a zero magnetic field and ambient pressure. © 2023, CC BY.

关键词： Criticality (nuclear fission)

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Environment Sustainable Low Temperature Activation of Charcoal for Excellent Dye Adsorption Kinetics

SSRN

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SSRN 2023年

作者： Twinkle, Twinkle Rawat, Vinay Kimothi, Sanjeev Dumka, Umesh Chandra Gupta, Rajeev Penke, Yaswanth K. Kar, Kamal K. Chamoli, Pankaj School of Basic & Applied Sciences Department of Physics Shri Guru Ram Rai University Uttarakhand Dehradun248001 India Department of Physics Graphic Era Deemed to be University Uttarakhand Dehradun248002 India Nainital263001 India Department of Physics School of Engineering Studies University of Petroleum & Energy Studies Uttarakhand Dehradun248007 India Civil and Environmental Engineering University of Washington SeattleWA98195 United States Advanced Nanoengineering Materials Laboratory Materials Science Programme Indian Institute of Technology Kanpur Kanpur208016 India

Hazardous chemicals from wastewater (both inorganic and organic) that affect soil properties, water quality, and deplete the plant's micronutrients must be eliminated for a sustainable ecosystem in order to support a variety of industrial uses as well as a sustainable environment. The current work illustrates the solid-state reaction technique of activating Oak wood charcoal into activated carbon (AC) at low temperatures (300 and 500 oC) in the presence of cost-effective activator NaOH. Prepared ACs are tested for Methylene blue (MB) absorption experiments at various adsorption conditions (e.g., pH, contact time, temperature) and discussed efficiency,the kinetics, isotherms models and adsorption mechanism to determine the optimal adsorption conditions for the removalof MB *** results show that the prepared ACs (AC1, AC2 at 300 and 500 oC) efficiently absorb MB from wastewater and take removal efficiency of about ~100 and 83% in 1 hour, respectively. When the pseudo-first order and pseudo-second-order adsorption kinematic models are used to test the adsorption data, the results fit the pseudo-first-order model better. The Freundlich and Langmuir adsorption isotherms are employed to model the isotherm data. The maximum adsorption capacity for AC1 and AC2 was found to be 39.14 and 40.98 mg/g, respectively. The results clearly reveal that the Langmuir model captured the data better, demonstrating that monolayer adsorption dominated the absorption process. Additionally, prepared ACs are examined for reuse, and exhibit three cycles of recyclability. As a result, ACs made from oak wood charcoal are an easy and affordable way to get rid of MB dye. © 2023, The Authors. All rights reserved.

关键词： Adsorption

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