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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Nanostethoscopy: Atomic force microscopy probe contact force versus measured amplitude of cardiomyocytic contractions

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Journal of Bionanoscience 2017年第4期11卷 319-322页

作者： Vyas, Varun Nagarajan, Neerajha Zorlutuna, Pinar Huey, Bryan D. Institute of Materials Science University of Connecticut StorrsCT06269 United States Department of Aerospace and Mechanical Engineering Bioengineering Graduate Program University of Notre Dame Notre DameIN46556 United States

Cardiomyocytes are one of the most active cells in the human body. Understanding their mechanical contractions via nanostethoscopy has given us better insight into the subtleties of contractions. There is extensive data available on the temporal behavior of contraction in a cardiomyocytes but little is known about how contact force of the AFM probe influences the measurement force of contractions i.e., mean beat force. This investigation suggests that in order to accurately measure mean beat force nanostethoscopy data should be analyzed from the lowest to the highest contact force. In this study optimal contact force was varied from 10 nN to 500 nN and it was observed that the maximum contraction i.e., mean beat force was highest at contact force of 250 nN. © 2017 American Scientific Publishers.

关键词： Atomic force microscopy

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Aqueous tape casting of LZSA glass ceramics

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6th Pacific Rim Conference on Ceramic and Glass Technology, PacRim6

作者： Gomes, C.M. Biscaia, F.N. Quinaud, J.T. Montedo, O.R.K. Oliveira, A.P.N. Hotza, D. Graduate Program in Materials Science and Engineering - PGMAT Chemical Engineering Department - EQA Federal University of Santa Catarina Florianópolis SC 88040-900 Brazil

ISBN: (纸本)0470080507

The effect of sodium alginate, as binder, and polyethyleneglicol, as plasticizer, on rheological and mechanical properties of suspensions used in water-based tape casting of LZSA glass ceramics was studied. The investigation was carried out using a statistical design approach. An aqueous suspension of a parent glass from the LZSA (Li2O-ZrO2SiO 2-Al2O3) system was used. Viscosity, thixotropy and yield stress behavior were measured for the aqueous suspensions as a function of additive composition. Tensile strength of cast tapes was also measured. The experiments were shown to be statistically significant.

关键词： Glass ceramics

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Development of a Tricalcium Silicate-Based Endodontic Repair Cement with ZnO: Evaluation of Radiopacity, Setting Behavior, and Cytotoxicity

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Ceramics International 2025年

作者： Giovane Augusto de Abreu Betinelli Anarela Bernardi Vassen Fabiano Raupp-Pereira Oscar Rubem Klegues Montedo Manuel Joaquim Ribeiro Tiago Bender Wermuth Sabrina Arcaro Graduate Program in Materials Science and Engineering (PPGCEM) Biomaterials and Nanostructured Materials Group Technical Ceramics Laboratory (CerTec) Universidade do Extremo Sul Catarinense (UNESC) 88806-000 Criciúma SC Brazil ProMetheus-Research Unit in Materials Energy and Environment for Sustainability Polytechnic Institute of Viana do Castelo (IPVC) Rua Escola Industrial e Comercial de Nun'Álvares Viana do Castelo Portugal

Calcium silicate-based cements are widely used in endodontics owing to their bioactive characteristics that stimulate tissue regeneration. However, finding an ideal material that meets the requirements of the physicochemical, mechanical, and biological properties for filling materials used in endodontics remains a significant challenge. This study aims to evaluate the physicochemical, mechanical and cytotoxic properties of a new nanostructured biocement based on tricalcium silicate (C 3 S) containing 20, 25, or 30 wt% ZnO synthesised through combustion at 600 ºC and subsequent heat-treatment at 1000 ºC. The C 3 S phase of the monoclinic polymorph, which is the most reactive among the available polymorphs, formed alongside a minority phase of dicalcium silicate. The concentrations were tested for setting time (Vicat), radiopacity (X-rays), endodontic flow (ISO 6876), compressive strength (ISO 9917), and antimicrobial activity using toxicity profiles (MTT). A complete characterisation of the crystal structure, functional groups, and morphology of the biocement was performed. The results indicate that the C 3 S-20% ZnO sample exhibits ideal characteristics for endodontic repairs with a short setting time (8.5 min), non-toxic cell viability in murine fibroblasts at concentrations of up to 25 wt% ZnO, and low endodontic flow (Ø=18.03 mm). These findings suggest that this new biomaterial can significantly improve endodontic treatments and contribute to advances in biomedicine. Future rheological research on biomaterials and animal models is essential to better understand their flow and interactions with biological tissues, broadening their clinical applicability.

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Stacking-fault networks with Lomer-Cottrell locks induced by carbon addition in a severely strained Cr-Co-Ni alloy

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Journal of Alloys and Compounds 2025年 1033卷

作者： Guilherme Cardeal Stumpf Gustavo Bertoli Francisco Gil Coury Augusta Cerceau Isaac Neta Luciano Andrey Montoro Roberto Braga Figueiredo Witor Wolf Graduate Program in Metallurgical Materials and Minning Engineering Federal University of Minas Gerais Belo Horizonte MG 31270-901 Brazil Graduate Program in Materials Science and Engineering Federal University of São Carlos Rod. Washington Luiz Km 235 São Carlos SP 13565-905 Brazil Department of Materials Engineering Federal University of São Carlos São Carlos SP 13565-905 Brazil Department of Metallurgical and Materials Engineering Federal University of Minas Gerais Av. Antônio Carlos 6627 Belo Horizonte MG 31270-901 Brazil Department of Chemistry Federal University of Minas Gerais Av. Antônio Carlos 6627 Belo Horizonte MG 31270-901 Brazil Department of Materials Engineering São Carlos School of Engineering University of São Paulo (EESC–USP) São Carlos SP 13563-120 Brazil

Face-centered cubic (FCC) Cr-Co-Ni multi-principal element alloys are among the toughest materials ever designed. The optimal trade-off between strength and ductility shown by these materials is tied with their deformation evolution. Typically, their plastic deformation starts with dislocation slip, followed by mechanical twinning (i.e., twinning induced plasticity, TWIP) and, as strain levels further increase, phase transformation induced by plasticity (TRIP). This work evaluates the deformation substructure of a highly strained (achieved with high-pressure torsion) Cr 40 Co 30 Ni 30 (at%) alloy with and without carbon alloying. After processing, the carbon-free alloy developed a typical substructure observed in FCC Medium/High-entropy alloys at later stages of straining, characterized by the presence of nanotwins and HCP lamellae, resulting in a 5.9 GPa hardness. In contrast, carbon addition induced grain refinement and suppression of the TWIP and TRIP effects. Notably, the Cr 39.6 Co 30 Ni 30 C 0.4 alloy developed networks of stacking faults with partial dislocations and Lomer-Cottrell locks, which primarily contributed to a stronger hardening capability, resulting in an increased hardness of 7.3 ± 0.8 GPa, 22 % (1.3 GPa) higher than the base alloy. These findings have important implications for better understanding the deformation substructure evolution of FCC multi-principal element alloys and can pave the way forward in regard to the design approaches for carbon-alloying in these materials.

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Curved copper nanowires-based robust flexible transparent electrodes via all-solution approach

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Nano Research 2017年第9期10卷 3077-3091页

作者： Zhenxing Yin Seung Keun Song Sanghun Cho Duck-Jae You Jeeyoung Yoo Suk Tai Chang Youn Sang Kim Program in Nano Science and Technology Graduate School of Convergence Science and Technology Seoul National University Seoul 08826 Republic of Korea School of Chemical Engineering and Materials Science Chung-Ang University Seou106974 Republic of Korea Advanced Institutes of Convergence Technology 145 Gwanggyo-ro Yeongtong-gu Suwon-si Gyeonggi-do 16229 Republic of Korea

Curved Cu nanowire (CCN)-based high-performance flexible transparent conductive electrodes (FTCEs) were fabricated via a fully solution-processed approach, involving synthesis, coating, patterning, welding, and transfer. Each step involved an innovative technique for completing the all-solution processes. The high-quality and well-dispersed CCNs were synthesized using a multi-polyol method through the synergistic effect of specific polyol reduction. To precisely control the optoelectrical properties of the FTCEs, the CCNs were uniformly coated on a polyimide (PI) substrate via a simple meniscus-dragging deposition method by tuning several coating parameters. We also employed a polyurethane (PU)-stamped patterning method to effectively produce 20 μm patterns on CCN thin films. The CCN thin films exhibited high electrical performance, which is attributed to the deeply percolated CCN network formed via a solvent-dipped welding method. Finally, the CCN thin films on the PI substrate were partially embedded and transferred to the PU matrix to reduce their surface roughness. Through consecutive processes involving the proposed methods, a highly percolated CCN thin film on the PU matrix exhibited high optoelectrical performance (R s = 53.48 Ω/□ at T = 85.71%), excellent mechanical properties (R/R 0 < 1.10 after the 10th repetition of tape peeling or 1,000 bending cycles), and a low root-mean-square surface roughness (R rms = 14.36 nm).

关键词： curved Cu nanowires all-solution processes 20 μm patterns high performance transparent electrode

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Microcellular Al2O3 ceramics from wood for filter applications

Microcellular Al2O3 ceramics from wood for filter applicatio...

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作者： Rambo, Carlos Renato Andrade, Tarcisio Fey, Tobias Sieber, Heino Martinelli, Antônio Eduardo Greil, Peter Materials Science and Engineering Graduate Program-PGMAT Chemical Engineering Department-EQA Federal University of Santa Catarina 88040-900 Florianópolis SC Brazil Materials Science and Engineering Graduate Program-PPGCEM UFRN-Federal University of Rio Grande Do Norte 59072-970 Natal RN Brazil Department of Materials Science Glass and Ceramics University of Erlangen-Nuremberg D-91058 Erlangen Germany American Ceramic Society

Microcellular biomorphous Al2O3 was produced by Al-vapor infiltration in pyrolyzed rattan and pine wood-derived biocarbon preforms. At 1600°C the biocarbon preforms reacted with gaseous aluminum to form Al4C3. After oxidation in air at temperatures between 1550° and 1650°C, for 3 h, the biocarbon preforms were fully converted into α-Al2O3. Owing to the high anisotropy of biomorphous Al2O3, the compressive strength behavior was strongly dependent on the loading direction. The compressive strength of the specimens (0.1-11 MPa) is strongly dependent on their overall porosity and their behavior could be explained using the Gibson-Ashby model. The Darcian permeability (k1), as well as the non-Darcian permeability (k 2), increased with an increase of the total porosity. The Darcian permeability of biomorphous Al2O3 was found to be in the range of 1-8 × 10-9 m2, which is in the order of magnitude of gas filters, and, therefore, suitable for several technological applications. © 2008 The American Ceramic Society.

关键词： Wood products

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Mobile Sleep Stage Analysis Using Multichannel Wearable Devices Integrated with Stretchable Transparent Electrodes

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ACS Sensors 2025年 2025 May 15页

作者： Um, Hyun-Kyung Noh, Eunseo Yoo, Chaehwa Lee, Hyang Woon Kang, Je-Won Lee, Byoung Hoon Lee, Jung-Rok Department of Mechanical and Biomedical Engineering Ewha Womans University Seoul 03760 South Korea Graduate Program in Smart Factory Ewha Womans University Seoul 03760 South Korea Department of Chemical Engineering and Materials Science Ewha Womans University Seoul 03760 South Korea Graduate Program in System Health Science and Engineering Ewha Womans University Seoul 03760 South Korea School of Electrical Engineering Chungbuk National University Cheongju 28644 South Korea Department of Neurology and Medical Science School of Medicine Ewha Womans University Seoul 03760 South Korea Ewha Medical Research Institute Ewha Womans University Seoul 03760 South Korea Department of Electronic and Electrical Engineering Ewha Womans University Seoul 03760 South Korea

The prevalence of sleep disorders in the aging population and the importance of sleep quality for health have emphasized the need for accurate and accessible sleep monitoring solutions. Polysomnography (PSG) remains the clinical gold standard for diagnosing sleep disorders;however, its discomfort and inconvenience limit its accessibility. To address these issues, a wearable device (WD) integrated with stretchable transparent electrodes (STEs) is developed in this study for multisignal sleep monitoring and artificial intelligence (AI)-driven sleep staging. Utilizing conductive and flexible STEs, the WD records multiple biological signals (electroencephalogram [EEG], electrooculogram [EOG], electromyogram [EMG], photoplethysmography, and motion data) with high precision and low noise, comparable to PSG (<4 μV_RMS). It achieves a 73.2% accuracy and a macro F1 score of 0.72 in sleep staging using an AI model trained on multisignal inputs. Notably, accuracy marginally improves when using only the EEG, EOG, and EMG channels, which may simplify future device designs. This WD offers a compact, multisignal solution for at-home sleep monitoring, with the potential for use as an evaluation tool for personalized sleep therapies. © 2025 American Chemical Society.

关键词： biopotential signals deep-learning algorithm electroencephalography sleep stage analysis stretchable transparent electrodes wearable devices

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Chiral phonon-induced magnetization in cerium fluorides

Chiral phonon-induced magnetization in cerium fluorides

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CLEO: Fundamental science, CLEO:FS 2024 - Part of Conference on Lasers and Electro-Optics, CLEO 2024

作者： Luo, Jiaming Lin, Tong Zhang, Junjie Chen, Xiaotong Blackert, Elizabeth R. Xu, Rui Yakobson, Boris I. Zhu, Hanyu Department of Materials Science and Nano Engineering Rice University Houston United States Applied Physics Graduate Program Rice University Houston United States

We report that circularly polarized terahertz light pulses can drive chiral phonons, which then induce an effective quasi-static magnetic field on the order of 1 tesla to polarize the paramagnetic cerium fluoride. ... 详细信息

ISBN: (纸本)9781957171395

关键词： Phonons

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Ultrafast dynamics of chiral phonons in tungsten disulfide

Ultrafast dynamics of chiral phonons in tungsten disulfide

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CLEO: Fundamental science, CLEO:FS 2024 - Part of Conference on Lasers and Electro-Optics, CLEO 2024

作者： Lin, Tong Chen, Xiaotong Xu, Rui Luo, Jiaming Zhu, Hanyu Department of Materials Science and Nano Engineering Rice University Houston United States Applied Physics Graduate Program Rice University Houston United States

Linearly and circularly polarized phonons in monolayer WS2 are directly excited by resonant infrared pulses. The dynamics of coherent and incoherent chiral phonons are measured by time-resolved Raman spectroscopy and ... 详细信息

ISBN: (纸本)9781957171395

关键词： Time-resolved spectroscopy

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