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Editorial for the Special Issue on "Computational materials science"

Advanced Theory and Simulations 2023年第10期6卷

作者： Caspary Toroker, Maytal Pavone, Michele Department of Materials Science and Engineering Technion-Israel Institute of Technology Haifa3200003 Israel The Nancy and Stephen Grand Technion Energy program Haifa Israel Department of Chemical Sciences University of Naples Federico II via Cintia 21 NaplesCAP 80126 Italy

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Nonvolatile Tuning of Bragg Structures Using Transparent Phase-Change materials

arXiv

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arXiv 2023年

作者： Nobile, Nicholas A. Lian, Chuanyu Sun, Hongyi Huang, Yi-Siou Mills, Brian Popescu, Cosmin Constantin Callahan, Dennis Hu, Juejun Ríos Ocampo, Carlos A. Youngblood, Nathan Electrical & Computer Engineering Department The University of Pittsburgh PittsburghPA15213 United States Department of Materials Science & Engineering University of Maryland College ParkMD20742 United States Institute for Research in Electronics & Applied Physics University of Maryland College ParkMD20742 United States Department for Materials Science & Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Draper Scholar Program The Charles Stark Draper Laboratory Inc CambridgeMA02139 United States The Charles Stark Draper Laboratory Inc CambridgeMA02139 United States

Bragg gratings offer high-performance filtering and routing of light on-chip through a periodic modulation of a waveguide’s effective refractive index. Here, we model and experimentally demonstrate the use of Sb2Se3, a nonvolatile and transparent phase-change material, to tune the resonance conditions in two devices which leverage periodic Bragg gratings—a stopband filter and Fabry-Perot cavity. Through simulations, we show that similar refractive indices between silicon and amorphous Sb2Se3 can be used to induce broadband transparency, while the crystalline state can enhance the index contrast in these Bragg devices. Our experimental results show the promise and limitations of this design approach and highlight specific fabrication challenges which need to be addressed in future implementations. © 2023, CC BY.

关键词： Refractive index

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Deep Subwavelength Slotted Photonic Crystals Fabricated in a Monolithic Silicon Photonics Technology

Deep Subwavelength Slotted Photonic Crystals Fabricated in a...

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Conference on Lasers and Electro-Optics (CLEO)

作者： Kellen P. Arnold Joshua A. Allen Sami I. Halimi Landen D. Ryder Francis O. Afzal Yusheng Bian Abdelsalam Aboketaf Kevin Dezfulian Michal Rakowski Rod Augur Takako Hirokawa Karen Nummy Sharon M. Weiss Interdisciplinary Materials Science Program Vanderbilt University Nashville TN USA Department of Electrical and Computer Engineering Vanderbilt University Nashville TN USA NASA Goddard Space Flight Center Greenbelt MD US GlobalFoundries Malta NY USA

We report deep subwavelength-engineered slotted photonic crystal nanobeams with minimum features < 70 nm fabricated using a 90 nm monolithic silicon photonics technology at GlobalFoundries. This work enables potent... 详细信息

ISBN: (纸本)9781957171258

关键词： Deep ultraviolet Integrated photonics Photonic crystals Photonics applications Scanning electron microscopy Silicon photonics

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Molecular-Scale Insights into the Heterogeneous Interactions Between an m-Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

arXiv

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arXiv 2024年

作者： Bi, Liya Wang, Yufei Wang, Zhe Do, Alexandria Fuqua, Alexander Balto, Krista P. Zhang, Yanning Figueroa, Joshua S. Pascal, Tod A. Tao, Andrea R. Li, Shaowei Department of Chemistry and Biochemistry University of California San DiegoCA92093-0309 United States Program in Materials Science and Engineering University of California San DiegoCA92093-0418 United States Aiiso Department of Chemical and Nano Engineering University of California San DiegoCA92093-0448 United States Department of Physics and Astronomy University of California IrvineCA92697-4575 United States Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China Chengdu611731 China

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. Precise characterization of ligand-metal interactions is crucial for the rational design of ligands and the functionalization of nanoparticles. In this study, we found that the ligation behavior with an m-terphenyl isocyanide molecule differs significantly between Au and Ag nanoparticles, with distinct ligand extraction efficiencies and size dependencies. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand-metal interactions, as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized nanoparticles. © 2024, CC BY.

关键词： Ligands

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Waste Valorization from Brazilian Nepheline Syenite Processing as a Strategic Approach to Advancing the Circular Economy

SSRN

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SSRN 2023年

作者： Santos, Diego Haltiery Rosa, Laura Pereira Alves, Cleidson Rosa Simão, Lisandro Arcaro, Sabrina Klegues Montedo, Oscar Rubem Raupp-Pereira, Fabiano Graduate Program in Materials Science and Engineering University of the Extreme South of Santa Catarina Criciúma88806-000 Brazil Department of Civil Engineering Federal Institute of Santa Catarina Criciúma88813-600 Brazil Research Group on Sustainability and Waste Management Postgraduate Program in Environmental Technology University of Ribeirão Preto Ribeirão Preto14096-900 Brazil Brazil

The growing disparity between the high extraction of natural resources and low use of waste as alternative mineral resources will aggravate the scarcity of natural reserves. Therefore, the current linear economy model must be converted to sustainable economic models, such as the circular economy. To achieve this transition, it is important that waste recovery strategies are implemented with a continuous search for solutions for these materials. Thus, this study investigates the waste from the processing of nepheline syenite stone, to promote its valorization as an alternative mineral resource. The classification, potentiality, quantity/viability and applicability (CPQvA) criteria are used as tools to aid decision-making for the waste valorization. The environmental, physical, chemical, morphological, and durability characteristics of nepheline syenite waste (NSW) are analyzed. The results showed evidence for the substitution of NSW for up to 100% of fine aggregates and 25% of Portland cement in civil construction. Furthermore, NSW yields recoveries of more than 90% of potassium for use in agriculture, and up to 70% of iron ore for use in steelworks. Therefore, the results indicate that NSW is viable for different applications, contributing to industrial symbiosis and a strategy for advancing the circular economy. © 2023, The Authors. All rights reserved.

关键词： Sustainable development

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Evolution of Magnetism in Magnetic Topological Semimetal NdSbxTe2-x+δ

arXiv

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arXiv 2024年

作者： Chhetri, Santosh Karki Basnet, Rabindra Wang, Jian Pandey, Krishna Acharya, Gokul Nabi, Md Rafique Un Upreti, Dinesh Sakon, Josh Mortazavi, Mansour Hu, Jin Department of Physics University of Arkansas FayettevilleAR72701 United States Department of Chemistry & Physics University of Arkansas at Pine Bluff Pine BluffAR71603 United States Materials Science and Engineering Program Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States Department of Chemistry and Biochemistry Wichita State University WichitaKS67260 United States Department of Chemistry & Biochemistry University of Arkansas FayettevilleAR72701 United States

Magnetic topological semimetals LnSbTe (Ln = Lanthanide) have attracted intensive attention because of the presence of interplay between magnetism, topological, and electron correlations depending on the choices of magnetic Ln elements. Recently, varying Sb-Te composition has been found to effectively control the electronic and magnetic states in LnSbxTe2-x. With this motivation, we report the evolution of magnetic properties with Sb-Te substitution in NdSbxTe2-x+δ, (0 ≤ x ≤ 1). Our work reveals the interesting non-monotonic change in magnetic ordering temperature with varying composition stoichiometry. In addition, reducing the Sb content x drives the reorientation of moments from in-plane (ab-plane) to out-of-plane (c-axis) direction that results in the distinct magnetic structures for two end compounds NdTe2 (x = 0) and NdSbTe (x = 1). Furthermore, the moment orientation in NdSbxTe2-x+δ is also found to be strongly tunable upon application of weak magnetic field, leading to rich magnetic phases depending on the composition stoichiometry, temperature, and magnetic field. Such strong tuning of magnetism in this material establishes it as a promising platform for investigating tunable topological states and correlated topological physics. © 2024, CC BY-NC-SA.

关键词： Tellurium compounds

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An Innovative Real-Time Cell Viability Analysis: A Cutting-Edge Flexible Bioimpedance Sensor

SSRN

引用

SSRN 2023年

作者： Chou, Hsin-Yu Ching, Congo Tak-Shing Huang, Hui-Xuan Phan, Thien Luan Wang, Hui-Min David Department of Materials Science and Engineering National Chung Hsing University Taichung40227 Taiwan Ph.D. Program in Tissue Engineering and Regenerative Medicine National Chung Hsing University Taichung402 Taiwan Graduate Institute of Biomedical Engineering National Chung Hsing University Taichung40227 Taiwan Department of Electrical Engineering National Chi Nan University Nantou54561 Taiwan Department of Physic and Electronic Engineering Faculty of Physic and Engineering Physic Vietnam National University Ho Chi Minh City University of Science Viet Nam Graduate Institute of Medicine College of Medicine Kaohsiung Medical University Kaohsiung807 Taiwan Department of Medical Laboratory Science and Biotechnology China Medical University Taichung City404 Taiwan

There are many compounds to be used to treat cancer but still only 20% of proposed anticancer agents have been commercialized after clinical trials due to serious side effects and unsatisfactory results. To screen potential drugs precisely and quickly, this study develops a flexible bioimpedance sensor. The sensor is positive to detect the half maximal inhibitory concentration (IC50) of drugs real-time by analyzing phase angle changes during cell mortality. The best results are achieved using a probe separation of A12B34 at logarithmic frequencies of 163 Hz and 77.87 kHz. At these two frequencies, there is a linear relationship with the phase angle at 0% and 50% of the dead cells. Dividing the phase angle at the two frequencies shows a 17.98% change in the phase angle, which allows self-correction and insensitivity to the number of cells. A custom phase angle measurement device is developed for detection at 163 Hz and 77.87 kHz, respectively. This study develops a novel sensor that is precise, fast and allows high throughput analysis to detect the inhibition of cancer in real-time. This sensor is an alternative to traditional chemical detection methods because it is faster, cheaper and more accurate. © 2023, The Authors. All rights reserved.

关键词： Chemical detection

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Change in Magnetic Order in NiPS3 Single Crystals Induced by a Molecular Intercalation

arXiv

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arXiv 2024年

作者： Chakraborty, Nirman Harchol, Adi Abu-Hariri, Azhar Yadav, Rajesh Kumar Dawod, Muhamed Gaonkar, Diksha Prabhu Sharma, Kusha Eyal, Anna Amouyal, Yaron Naveh, Doron Lifshitz, Efrat Schulich Faculty of Chemistry Solid State Institute Russel Berrie Nanotechnology Institute Grand Program for Energy the Helen Diller Quantum Center Technion-Israel Institute of Technology Haifa3200003 Israel Faculty of Engineering Bar-Ilan University Ramat-Gan5290002 Israel Institute of Nanotechnology and Advanced Materials Bar-Ilan University Ramat-Gan5290002 Israel Department of Materials Science and Engineering Technion-Israel Institute of Technology Haifa3200003 Israel Department of Physics Technion Haifa3200003 Israel

Intercalation is a robust method for tuning the physical properties of a vast number of van der Waals (vdW) materials. However, the prospects of using intercalation to modify magnetism in vdWs systems and the associated mechanisms have not been investigated adequately. In this work, we modulate magnetic order in an XY antiferromagnet NiPS3 single crystals by introducing pyridine molecules into the vdW’s gap under different thermal conditions. X-ray diffraction measurements indicated pronounced changes in the lattice parameter beta (β), while magnetization measurements at in-plane and out-of-plane configurations exposed reversal trends in the crystals’ Néel temperatures through intercalation/de-intercalation processes. The changes in magnetic ordering were also supported by three-dimensional thermal diffusivity experiments. The preferred orientation of the pyridine dipoles within vdW gaps was deciphered via polarized Raman spectroscopy. The results highlight the relation between the preferential alignment of the intercalants, thermal transport, and crystallographic disorder along with the modulation of anisotropy in the magnetic order. The theoretical concept of double-exchange interaction in NiPS3 was employed to explain the intercalation-induced magnetic ordering. The study uncovers the merit of intercalation as a foundation for spin switches and spin transistors in advanced quantum devices. © 2024, CC BY-NC-SA.

关键词： Van der Waals forces

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Characterization of the Root Surface of a Friction Stir Welded Uns S32760 Super Duplex Stainless Steel: Insights into its Microstructure and Corrosion Resistance

SSRN

引用

SSRN 2023年

作者： Vacchi, G.S. de Carvalho, Willian S. Meinhardt, C.P. Bergmann, Luciano A. Amancio-Filho, Sergio T. Rovere, C.A.D. Munir Rachid Corrosion Laboratory Department of Materials Engineering Federal University of São Carlos Rodovia Washington Luis Km 235 SP São Carlos13565-905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering Brazil Graz University of Technology – TU Graz Institute of Materials Science Joining and Forming BMK Endowed Professorship for Aviation Kopernikusgasse 24/1 Graz8010 Austria Federal University of Pampa Department of Mechanical Engineering Avenida Tiarajú 810 RS Alegrete Brazil Helmholtz-Zentrum Hereon Institute of Materials Mechanics Solid State Materials Processing Max-Planck-Straße 1 Geesthacht Germany

The root surface of a friction stir welded super duplex stainless steel (UNS S32760) was thoroughly characterized in this study. The findings revealed a refined grain structure and a conspicuous increase of 50 HV0.3 in the Root's hardness. Interestingly, the volume fraction of the ferrite phase remained largely unchanged. Rapid cooling in the welding process led to the Cr2N precipitation at the ferrite/ferrite grain boundaries in the root area, significantly increasing sensitization, reducing localized corrosion resistance under high potentials in a neutral pH saline environment, and adversely affecting root passivity in a hydrochloric acid environment compared to the base metal. © 2023, The Authors. All rights reserved.

关键词： Friction stir welding

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Expansion cooling prospects for large scale applications

引用

International Journal of Thermofluids 2023年 20卷

作者： Alami, Abdul Hai Alrashid, Rashid Mdallal, Ayman Yasin, Ahmad Ayoub, Mohamad Alasad, Shamma Aljaghoub, Haya Alashkar, Adnan Abdelkareem, Mohammad Ali Olabi, Abdul Ghani Orhan, Mehmet Department of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Sustainable Energy and Power Systems Research Centre RISE University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Department of Mechanical Engineering American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Department of Mechatronics Engineering American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Department of Industrial Engineering and Engineering Management University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Materials Science and Engineering PhD Program American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Chemical Engineering Department Minia University Elminia Egypt Mechanical Engineering and Design School of Engineering and Applied Science Aston University Aston Triangle BirminghamB4 7ET United Kingdom

Air conditioning in general and cooling in particular are the biggest energy sinks among all electricity consumers. Mitigating energy needs of this sector by active or passive means is a necessity. This paper offers a comprehensive review of various cooling technologies for large scale applications and compares them in terms of economy, environmental footprint and most importantly, energy requirements. There is a main focus on the potential of using expansion cooling, which is defined in conjunction with cooling effects generated during the expansion process of a gas. The interest in such cooling technology stems from the double benefit of utilizing a large-scale compressed air energy storage (CAES) system that can also provide cooling via the expansion of air. This consequently manifests in reducing the electrical demand required for cooling applications. Such a concept is beneficial for hot climates, where most of the electrical demand is reserved for offsetting the cooling load. © 2023 The Author(s)

关键词： Compressed air energy storage

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