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Three-dimensional construction of hyperuniform, nonhyperuniform, and antihyperuniform disordered heterogeneous materials and their transport properties via spectral density functions

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Physical Review E 2025年第3期111卷 035310-035310页

作者： Wenlong Shi Yang Jiao Salvatore Torquato Materials Science and Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Arizona State University Tempe Arizona 85287 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. The spectral density function χ̃V(k), which can be obtained experimentally from scattering data, enables accurate determination of various transport and wave propagation characteristics, including the time-dependent diffusion spreadability S(t) and effective dynamic dielectric constant εe for electromagnetic wave propagation. Moreover, χ̃V(k) determines rigorous upper bounds on the fluid permeability K. Given the importance of χ̃V(k), we present here an efficient Fourier-space based computational framework to construct three-dimensional (3D) statistically isotropic two-phase heterogeneous materials corresponding to targeted spectral density functions. In particular, we employ a variety of analytical functional forms for χ̃V(k) that satisfy all known necessary conditions to construct disordered stealthy hyperuniform, standard hyperuniform, nonhyperuniform, and antihyperuniform two-phase heterogeneous material systems at varying phase volume fractions. We show that by tuning the correlations in the system across length scales via the targeted functions, one can generate a rich spectrum of distinct structures within each of the above classes of materials. Importantly, we present the first realization of antihyperuniform two-phase heterogeneous materials in 3D, which are characterized by autocovariance function χV(r) with a power-law tail, resulting in microstructures that contain clusters of dramatically different sizes and morphologies. We also determine the diffusion spreadability S(t) and estimate the fluid permeability K associated with all of the constructed materials directly from the corresponding spectral densities. Although it is well established that the long-time asymptotic scaling behavior of S(t) only depends on the functional form of χ̃V(k), with the stealthy hyperuniform a

关键词： Spectral density

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Deciphering the Impact of Polysulfide Solvation Structure on Electrical Double Layer Chemistry in Sodium–Sulfur Batteries

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Angewandte Chemie 2025年

作者： Weiqi Yao Min-Hao Pai Arumugam Manthiram Materials Science and Engineering Program & Walker Department of Mechanical Engineering The University of Texas at Austin Austin Texas 78712 USA

Room-temperature sodium–sulfur (RT Na–S) batteries are garnering attention for large-scale energy storage. However, their practical application is hindered by challenges, such as the shuttle effect of sodium polysulfides (NaPS) and dendrite growth. The high solubility of NaPS in the electrolyte is particularly problematic. It disrupts electron transfer and obstructs mass transport in the electrical double layer (EDL) region. The EDL plays a pivotal role in governing the interfacial chemistry between the electrode and electrolyte, significantly impacting the overall electrochemical performance. Through simulations and experimental screening of various solvents, including 1,2-dimethoxyethane (DME), tetrahydrofuran (THF), and tetrahydropyran (THP), along with ethyl 1,1,2,2-tetrafluoroethyl ether (ETFE) as a diluent, the relationship between NaPS solvation structure and EDL chemistry has been elucidated. Our findings reveal that THP-based localized high-concentration electrolyte (LHCE) not only reduces the solubility of NaPS by altering its solvation structure but also promotes the formation of a stable inorganic solid-electrolyte interphase (SEI) and improves compatibility with sodium metal. Consequently, Na–S batteries with LHCE-THP/ETFE exhibit long-term stability over 500 cycles at 1C rate with a capacity decay rate of only 0.07% per cycle. This study provides a methodology for designing electrolytes based on molecular structure, polysulfide solvation properties, and EDL interfacial chemistry.

关键词： Electrical double layer Electrolytes Polysulfide solvation structure Shuttle effect Sodium–sulfur batteries

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Neural Network for Classification of Mns Microinclusions in Steels

SSRN

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SSRN 2023年

作者： de Oliveira Filho, Marcos Fernando Amelio Briquet Caradec, Pierre D. Calsaverini, Rafael Spinelli, José Eduardo Ishikawa, Tomaz Toshimi Graduate Program in Materials Science and Engineering UFSCar SP São Carlos13565-905 Brazil Villares Metals S/A Sumaré SP São Paulo13178-902 Brazil Nubank SP São Paulo05409-000 Brazil Department of Materials Engineering UFSCar SP São Carlos13565-905 Brazil

The influence of MnS inclusions on steel properties is highly noticeable. Manual inclusions classification methods are the most used in laboratories and metallurgical sector industries because of their low cost, while automatic methods have high operating costs, which makes their use more restrict. Neural network models, on the other hand, are extremely advantageous for several applications. The present study is motivated by the use of a neural network model for classifying inclusions in steels. The aim is to achieve the highest possible accuracy in classifying the MnS inclusions severities (0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, and 4.5) using optical images captured from steel specimens. The results have showed that the classification of MnS severities was very sensitive to the database number of images. A 98% training accuracy was obtained by increasing the number of images from 3,156 to 4,136, mostly adding images for some severity levels. However, validation and test results were not satisfactory. As such, a severity re-categorization of the database was able to enhance the true positive values, with an error of 8%. In general, the neural network represented speed in decision making, proving to be a potential tool for classifying steel inclusions. © 2023, The Authors. All rights reserved.

关键词： Operating costs

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Artificial intelligence for geoscience:Progress,challenges,and perspectives

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The Innovation 2024年第5期5卷 136-160,135页

作者： Tianjie Zhao Sheng Wang Chaojun Ouyang Min Chen Chenying Liu Jin Zhang Long Yu Fei Wang Yong Xie Jun Li Fang Wang Sabine Grunwald Bryan MWong Fan Zhang Zhen Qian Yongjun Xu Chengqing Yu Wei Han Tao Sun Zezhi Shao Tangwen Qian Zhao Chen Jiangyuan Zeng Huai Zhang Husi Letu Bing Zhang Li Wang Lei Luo Chong Shi Hongjun Su Hongsheng Zhang Shuai Yin Ni Huang Wei Zhao Nan Li Chaolei Zheng Yang Zhou Changping Huang Defeng Feng Qingsong Xu Yan Wu Danfeng Hong Zhenyu Wang Yinyi Lin Tangtang Zhang Prashant Kumar Antonio Plaza Jocelyn Chanussot Jiabao Zhang Jiancheng Shi Lizhe Wang Aerospace Information Research Institute Chinese Academy of SciencesBeijing 100094China School of Computer Science China University of GeosciencesWuhan 430078China State Key Laboratory of Mountain Hazards and Engineering Resilience Institute of Mountain Hazards and EnvironmentChinese Academy of SciencesChengdu 610299China Key Laboratory of Virtual Geographic Environment(Ministry of Education of PRC) Nanjing Normal UniversityNanjing 210023China Data Science in Earth Observation Technical University of Munich80333 MunichGermany The National Key Laboratory of Water Disaster Prevention Yangtze Institute for Conservation and DevelopmentHohai UniversityNanjing 210098China Institute of Computing Technology Chinese Academy of SciencesBeijing 100190China School of Geographical Sciences Nanjing University of Information Science and TechnologyNanjing 210044China State Key Laboratory of Soil and Sustainable Agriculture Institute of Soil ScienceChinese Academy of SciencesNanjing 210008China Soil Water and Ecosystem Sciences DepartmentUniversity of FloridaPO Box 110290GainesvilleFLUSA Materials Science Engineering Program Cooperating Faculty Member in the Department of Chemistry and Department of Physics Astronomy University of CaliforniaCaliforniaRiversideCA 92521USA Institute of Remote Sensing and Geographical Information System School of Earth and Space SciencesPeking UniversityBeijing 100871China Key Laboratory of Computational Geodynamics University of Chinese Academy of SciencesBeijing 100049China International Research Center of Big Data for Sustainable Development Goals Beijing 100094China College of Geography and Remote Sensing Hohai UniversityNanjing 211100China Department of Geography The University of Hong KongHong Kong 999077SARChina Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control Nanjing 210044China School of Environmental Science and Engineering Nanjing University of Information Science&TechnologyNanjing 210044China Collaborative Inno

This paper explores the evolution of geoscientific inquiry,tracing the progression from traditional physics-based models to modern data-driven approaches facilitated by significant advancements in artificial intelligence(AI)and data collection *** models,which are grounded in physical and numerical frameworks,provide robust explanations by explicitly reconstructing underlying physical ***,their limitations in comprehensively capturing Earth’s complexities and uncertainties pose challenges in optimization and real-world *** contrast,contemporary data-driven models,particularly those utilizing machine learning(ML)and deep learning(DL),leverage extensive geoscience data to glean insights without requiring exhaustive theoretical *** techniques have shown promise in addressing Earth science-related ***,challenges such as data scarcity,computational demands,data privacy concerns,and the“black-box”nature of AI models hinder their seamless integration into *** integration of physics-based and data-driven methodologies into hybrid models presents an alternative *** models,which incorporate domain knowledge to guide AI methodologies,demonstrate enhanced efficiency and performance with reduced training data *** review provides a comprehensive overview of geoscientific research paradigms,emphasizing untapped opportunities at the intersection of advanced AI techniques and *** examines major methodologies,showcases advances in large-scale models,and discusses the challenges and prospects that will shape the future landscape of AI in *** paper outlines a dynamic field ripe with possibilities,poised to unlock new understandings of Earth’s complexities and further advance geoscience exploration.

关键词： Earth utilizing landscape

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Nanoscale cathodoluminescence spectroscopy probing the nitride quantum wells in an electron microscope

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Chinese Physics B 2024年第3期33卷 144-149页

作者：刘哲彤刘秉尧梁冬冬李晓梅李晓敏陈莉朱瑞徐军魏同波白雪冬高鹏 Electron Microscopy Laboratory School of PhysicsPeking UniversityBeijing 100871China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijing 100871China Research and Development Center for Semiconductor Lighting Technology Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China International Center for Quantum Materials Peking UniversityBeijing 100871China

To gain further understanding of the luminescence properties of multiquantum wells and the factors affecting them on a microscopic level,cathodoluminescence combined with scanning transmission electron microscopy and spectroscopy was used to measure the luminescence of In_(0.15)Ga_(0.85)N five-period multiquantum *** lattice-composition-energy relationship was established with the help of energy-dispersive x-ray spectroscopy,and the bandgaps of In_(0.15)Ga_(0.85)N and GaN in multiple quantum wells were extracted by electron energy loss spectroscopy to understand the features of cathodoluminescence *** luminescence differences between different periods of multiquantum wells and the effects of defects such as composition fluctuation and dislocations on the luminescence of multiple quantum wells were *** study establishing the direct relationship between the atomic structure of In_(x)Ga_(1-x)N multiquantum wells and photoelectric properties provides useful information for nitride applications.

关键词： nitride multiquantum wells defect cathodoluminescence scanning transmission electron microscopy

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A Soft Robotic Wrist Orthosis Using Textile Pneumatic Actuators For Passive Rehabilitation

A Soft Robotic Wrist Orthosis Using Textile Pneumatic Actuat...

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IEEE International Conference on Soft Robotics (RoboSoft)

作者： Anoush Sepehri Samuel Ward Michael T. Tolley Tania K. Morimoto The Department of Mechanical and Aerospace Engineering University of California San Diego La Jolla CA USA The Departments of Orthopaedic Surgery and the Department of Radiology University of California San Diego La Jolla CA USA The Department of Mechanical and Aerospace Engineering and the Materials Science and Engineering Program University of California San Diego. La Jolla CA USA The Department of Mechanical and Aerospace Engineering and the Department of Surgery University of California San Diego La Jolla CA USA

Wearable soft robots can be effective tools for rehabilitation due to their inherent safety and compliance. Challenges, however, exist regarding the development of suitable on-body actuation methods. Furthermore, the majority of existing soft wearable devices are not accessible and easy to use for those with physical disabilities. This paper presents the design, fabrication, and characterization of a soft robotic wrist orthosis to achieve flexion and extension for continuous passive motion therapy. First, we developed bending textile pneumatic actuators that could be mechanically programmed to conform to the target joint's anatomy when mounted on the body. The textile pneumatic actuators achieved up to 2.24 Nm of torque at 124 kP $a$ . We then embedded the textile pneumatic actuators into a soft wrist orthosis that we designed to ensure it was easy to don/doff without assistance. To determine the operating pressures and range of motion achievable by our soft robotic wrist orthosis, we conducted a device evaluation study with three healthy individuals. Our device achieved over 100 degrees of flexion/extension assistance at operating pressures below 90 kPa. This work takes the first steps towards developing a wearable soft robotic device that can deliver passive therapy at home without the need for a physical therapist or assistant.

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Unconventional Hall effect induced by Berry curvature

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National science Review 2020年第12期7卷 1879-1885页

作者： Jun Ge Da Ma Yanzhao Liu Huichao Wang Yanan Li Jiawei Luo Tianchuang Luo Ying Xing Jiaqiang Yan David Mandrus Haiwen Liu X.C.Xie Jian Wang International Center for Quantum Materials School of PhysicsPeking University Department of Applied Physics The Hong Kong Polytechnic University Department of Physics Pennsylvania State UniversityUniversity Park Department of Materials Science and Engineering School of New Energy and MaterialsChina University of Petroleum Department of Materials Science and Engineering University of Tennessee Materials Science and Technology Division Oak Ridge National Laboratory Center for Advanced Quantum Studies Department of PhysicsBeijing Normal University CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Beijing Academy of Quantum Information Sciences Collaborative Innovation Center of Quantum Matter

Berry phase and Berry curvature play a key role in the development of topology in physics and do contribute to the transport properties in solid state *** this paper,we report the finding of novel nonzero Hall effect in topological material Zr Te5 flakes when the in-plane magnetic field is parallel and perpendicular to the ***,both symmetric and antisymmetric components with respect to magnetic field are detected in the in-plane Hall *** theoretical analysis suggests that the magnetotransport properties originate from the anomalous velocity induced by Berry curvature in a tilted Weyl *** work not only enriches the Hall family but also provides new insights into the Berry phase effect in topological materials.

关键词： Berry curvature topological material Hall effect tilted Weyl semimetal Berry phase effect

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Field-Dependent Magnetic Domain Behavior in van der Waals Fe3GeTe2

arXiv

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arXiv 2022年

作者： Li, Yue Basnet, Rabindra Pandey, Krishna Hu, Jin Wang, Wei Ma, Xuedan McCray, Arthur R.C. Petford-Long, Amanda K. Phatak, Charudatta Materials Science Division Argonne National Laboratory LemontIL60439 United States Department of Physics University of Arkansas FayettevilleAR72701 United States Materials Science and Engineering Program University of Arkansas FayettevilleAR72701 United States Center for Nanoscale Materials Argonne National Laboratory LemontIL60439 United States Applied Physics Program Northwestern University EvanstonIL60208 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States

Two-dimensional magnetic van der Waals (vdW) materials can show a variety of topological nontrivial spin textures, such as Bloch- or Néel-type stripe, skyrmion or bubble domains under certain external stimuli. It is critical to understand the magnetic domain behavior in vdW materials in order to control their size, and density in response to external stimuli such as electric and magnetic fields. Here we examine the magnetic field dependence of topologically non-trivial magnetization spin textures in vdW Fe3GeTe2. Néel-type stripe domains and skyrmions are formed depending on the magnetic field-cooling protocol used during in-situ Lorentz transmission electron microscopy (LTEM) experiments. Use of quantitative reconstruction of magnetic induction maps, and micromagnetic simulations, allow for understanding the LTEM results of Néel-type stripe domains as well as skyrmions. In addition, the deformation of skyrmion contrast is observed as a result of the introduction of an in-plane magnetic field. We demonstrate the stability of the stripe domains and skyrmions in response to externally applied magnetic field due to energy barrier for domain wall annihilation. Our results establish an understanding of the energy landscape that governs the behavior of the topologically non-trivial spin textures in vdW materials which can be harnessed for spintronic applications. Copyright © 2022, The Authors. All rights reserved.

关键词： Van der Waals forces

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Metallization of colloidal crystals

arXiv

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arXiv 2021年

作者： Ehlen, Ali Lopez-Rios, Hector de la Cruz, Monica Olvera Applied Physics Program Northwestern University Department of Materials Science and Engineering Northwestern University

Colloidal crystals formed by size-asymmetric binary particles co-assemble into a wide variety of colloidal compounds with lattices akin to ionic crystals. Recently, a transition from a compound phase with a sublattice of small particles to a metal-like phase in which the small particles are delocalized has been predicted computationally and observed experimentally. In this colloidal metallic phase, the small particles roam the crystal maintaining the integrity of the lattice of large particles, as electrons do in metals. A similar transition also occurs in superionic crystals, termed sublattice melting. Here, we use energetic principles and a generalized molecular dynamics (MD) model of a binary system of functionalized nanoparticles (NPs) to analyze the transition to sublattice delocalization in different co-assembled crystal phases as a function of temperature (T), number of grafted chains on the small particles, and number ratio between the small and large particles ns:nl. We find that ns:nl is the primary determinant of crystal type due to energetic interactions and interstitial site filling, while the number of grafted chains per small particle determines the stability of these crystals. We observe first-order sublattice delocalization transitions as T increases, in which the host lattice transforms from low- to high-symmetry crystal structures, including A20 → BCT → BCC, Ad → BCT → BCC, and BCC → BCC/FCC → FCC transitions and lattices. Analogous sublattice transitions driven primarily by lattice vibrations have been seen in some atomic materials exhibiting an insulator-metal transition also referred to as metallization. We also find minima in the lattice vibrations and diffusion coefficient of small particles as a function of ns:nl, indicating enhanced stability of certain crystal structures for ns:nl values that form compounds. © 2021, CC BY.

关键词： Molecular dynamics

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Exfoliated MXene nanosheet by double layer forces for preparing magnetic adsorbents of toxic metal ions and recycling with hyperthermic effect

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Separation and Purification Technology 2024年 349卷

作者： Chen, Chih-Wei Chang, Chi-Jung Liaw, Shien-Kuei Lu, Chien-Hsing Chen, Jem-Kun Department of Materials Science and Engineering National Taiwan University of Science and Technology 43 Sec. 4 Keelung Road Taipei106 Taiwan Division of Neurosurgery Department of Surgery Chi Mei Medical Center Tainan710 Taiwan Department of Chemical Engineering Feng Chia University 100 Wenhwa Road Seatwen Taichung40724 Taiwan Department of Electronic and Computer Engineering National Taiwan University of Science and Technology Taipei10607 Taiwan Department of Obstetrics and Gynecology Taichung Veterans General Hospital Taichung40705 Taiwan Institute of Biomedical Sciences Ph.D. Program in Translational Medicine and Rong-Hsing Research Center for Translational Medicine National Chung-Hsing University Taichung940227 Taiwan

The conventional etching method for exfoliating MXene using hydrofluoric acid solution is time-consuming and inefficient in productivity. A double layer force is generated through polarization among the heterogeneous layers of MXene due to their different dielectric properties. The exfoliated MXene by the polarization method in an acidic solution was employed to synthesize magnetic MXene (MXFe) with Fe3O4 nanoparticles. MXFe was coated on polyacrylonitrile microspheres (PANs) as precursors (PAN@MXFe) by Pickering emulsion polymerization. The core@shell polyvinyltetrazole@MXFe (PVT@MXFe) was obtained as the adsorbent after subsequent cyano-tetrazole conversion of PAN@MFs for the removal of toxic metal ions. The maximum adsorption capacities of Hg(II) on the MXFe and PVT@MXFe coating 2 wt% of MXFe were 579 and 324 mg/g, respectively, indicating the high use efficiency of MXFe. At 8.5 kHz of high frequency, hyperthermia occurs on the PVT@MXFe, facilitating the desorption of the toxic metal ions from the adsorbents. Compared with reuse using an acidic solution, the PVT@MXFe can be reused repeatedly 10 times without obvious damage under the AMF. Our proposed polarization exfoliation method not only provides a novel methodology to exfoliate MXene but also develops an ideal adsorbent for universal adsorption, simple separation, stable regeneration, and low secondary pollution. © 2024 Elsevier B.V.

关键词： Synthesis (chemical)

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