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Thermodynamically-consistent derivation and computation of twinning and fracture in brittle materials by means of phase-field approaches in the finite element method

arXiv

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arXiv 2022年

作者： Amirian, Benhour Jafarzadeh, Hossein Abali, Bilen Emek Reali, Alessandro Hogan, James David Department of Mechanical Engineering University of Alberta EdmontonABT6G 2R3 Canada Department of Civil Engineering Architecture University of Pavia PaviaI-27100 Italy Department of Materials Science and Engineering Division of Applied Mechanics Uppsala University Ångströmlab Box 35 Uppsala751 03 Sweden

A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large deformations, by using thermodynamics in order to establish a fully coupled and transient twin and crack system. To study the common deformation mechanisms (e.g., twinning and fracture), which can be caused by extreme mechanical loading, a monolithically-solved Ginzburg–Landau-based phase-field theory coupled with the mechanical equilibrium equation is implemented in a finite element simulation framework for the following problems: (i) twin evolution in two-dimensional single crystal magnesium and boron carbide under simple shear deformation;(ii) crack-induced twinning for magnesium under pure mode I and mode II loading;and (iii) study of fracture in homogeneous single crystal boron carbide under biaxial compressive loading. The results are verified by a steady-state phase-field approach and validated by available experimental data in the literature. The success of this computational method relies on using two distinct phase-field (order) parameters related to fracture and twinning. A finite element method-based code is developed within the Python-based open-source platform FEniCS. We make the code publicly available and the developed algorithm may be extended for the study of phase transformations under dynamic loading or thermally-activated mechanisms, where the competition between various deformation mechanisms is accounted for within the current comprehensive model approach. Copyright © 2022, The Authors. All rights reserved.

关键词： Finite element method

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Deep-UV Silicon Polaritonic Metasurfaces for Enhancing Biomolecule Autofluorescence and Two-Dimensional Material Double-Resonance Raman Scattering

arXiv

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arXiv 2025年

作者： Lee, Bo-Ray Chiang, Mao Feng Ho, Pei Ying Chen, Kuan-Heng Lee, Jia-Hua Hsu, Po Hsiang Peng, Yu Chieh Hou, Jun-Yi Chen, Shih-Chieh Lee, Qian-Yo Chang, Chun-Hao Li, Bor-Ran Lin, Tzu-En Lin, Chieh-Ting Shih, Min-Hsiung Lien, Der-Hsien Lin, Yu-Chuan Horng, Ray-Hua Kivshar, Yuri Tseng, Ming Lun Institute of Electronics National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Institute of Biomedical Engineering National Yang Ming Chiao Tung University Hsinchu30093 Taiwan Graduate Institute of Applied Mechanics National Taiwan University Taipei106 Taiwan Department of Chemical Engineering National Chung Hsing University Taichung402 Taiwan Research Center for Applied Sciences Academia Sinica Taipei11529 Taiwan Nonlinear Physics Centre Research School of Physics Australian National University CanberraACT2601 Australia

High-performance deep ultraviolet (DUV) spectroscopy is crucial in driving innovations for biomedical research, clinical diagnosis, and material science. DUV resonant nanostructures have shown capabilities for significantly improving spectroscopy sensitivity. However, they encounter significant challenges in practical applications, including instability due to oxidation and light-induced damage, and the strong photoluminescent noise background from their constituent materials. We propose an efficient and robust DUV spectroscopy platform based on the polaritonic properties in all-dielectric silicon (Si) metasurfaces. Unlike conventional dielectric metasurfaces that rely on Mie-type modes, our approach leverages the polaritonic resonances in Si nanostructures-a striking yet underexplored property driven by interband transitions in the DUV regime-for nanophotonic sensing. A polaritonic Kerker-type void metasurface providing strong near-field enhancement localized on the surface was designed and fabricated. The metasurface facilitates double-resonance Raman scattering, a process that reveals key information about lattice dynamics and electronic structures, for analyzing 2D semiconductor monolayers. It also demonstrates superior stability in solvents and enhances biomolecule autofluorescence. These capabilities demonstrate the versatile potential of Si metasurfaces as a scalable, robust platform for interdisciplinary DUV spectroscopy applications, including advanced biomedical research and the investigation of emerging nanomaterials. © 2025, CC BY.

关键词： Raman scattering

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Metallization of colloidal crystals

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Physical Review materials 2021年第11期5卷 115601-115601页

作者： Ali Ehlen Hector Lopez-Rios Monica Olvera de la Cruz Applied Physics Program Northwestern University Evanston Illinois 60208 USA Department of Materials Science and Engineering Northwestern University Evanston Illinois 60208 USA Department of Physics and Astronomy Northwestern University Evanston Illinois 60208 USA

Colloidal crystals formed by size-asymmetric binary particles coassemble 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 model of a binary system of functionalized nanoparticles to analyze the transition to sublattice delocalization in different coassembled 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.

关键词： Crystal structure Diffusion Peierls transition Phase diagrams Phase transitions Self-assembly Colloidal crystal Molecular dynamics

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Estimation of the main air pollutants from different biomasses under combustion atmospheres by artificial neural networks

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Chemosphere 2024年 352卷 141484页

作者： Monteiro, Thalyssa Oliveira Alves, Pedro Augusto Araújo da Silva de Almeida Nava Barradas Filho, Alex Oliveira Villa-Vélez, Harvey Alexander Cruz, Glauber Postgraduate Program in Mechanical Engineering (PPGMEC) Department of Mechanics and Materials Federal Institute of Education Science and Technology of Maranhão (IFMA) Maranhão São Luís Brazil Postgraduate Program in Computer Science and Computational Mathematics (PPG-CCMC) Department of Computer Science University of São Paulo (USP) São Carlos São Paulo Brazil Data Analysis and Artificial Intelligence Laboratory (DARTi) Department of Computational Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil Department of Chemical Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil Processes and Thermal Systems Laboratory (LPSisTer) Department of Mechanical Engineering Federal University of Maranhão (UFMA) Maranhão São Luís Brazil

The production of biofuels to be used as bioenergy under combustion processes generates some gaseous emissions (CO, CO2, NOx, SOx, and other pollutants), affecting living organisms and requiring careful assessments. H... 详细信息

The production of biofuels to be used as bioenergy under combustion processes generates some gaseous emissions (CO, CO₂, NO_x, SO_x, and other pollutants), affecting living organisms and requiring careful assessments. However, obtaining such information experimentally for data evaluation is costly and time-consuming and its in situ obtaining for regional biomasses (e.g., those from Northeast Brazil (NEB) is still a major challenge. This paper reports on the application of artificial neural networks (ANNs) for the prediction of the main air pollutants (CO, CO₂, NO, and SO₂) produced during the direct biomass combustion (N₂/O₂:80/20%) with the use of ultimate analysis (carbon, hydrogen, nitrogen, sulfur, and oxygen). 116 worldwide biomasses were used as input data, which is a relevant alternative to overcome the lack of experimental resources in NEB and obtain such information. Cross-validation was conducted with k-fold to optimize the ANNs and performance was analyzed with the use of statistical errors for accuracy assessments. The results showed an acceptable statistical performance for all architectures of ANNs, with 0.001–12.41% MAPE, 0.001–5.82 mg Nm⁻³ MAE, and 0.03–52.30 mg Nm⁻³ RMSE, highlighting the high precision of the emissions studied. On average, the differences between predicted and real values for CO, CO₂, NO, and SO₂ emissions from NEB biomasses were approximately 0.01%, 10⁻⁶%, 0.14%, and 0.05%, respectively. Pearson coefficient provided consistent results of concentration of the ultimate analysis in relation to the emissions studied and effectiveness of the test set in the developed models. © 2024 Elsevier Ltd

关键词： Brazilian northeastern Environmental statistics Evaluation metrics Gaseous emissions Predictive models Thermoconversion

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Quantum simulation of an extended Dicke model with a magnetic solid

Communications Materials

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Communications materials 2024年第1期5卷 42页

作者： Marquez Peraca, Nicolas Li, Xinwei Moya, Jaime M. Hayashida, Kenji Kim, Dasom Ma, Xiaoxuan Neubauer, Kelly J. Fallas Padilla, Diego Huang, Chien-Lung Dai, Pengcheng Nevidomskyy, Andriy H. Pu, Han Morosan, Emilia Cao, Shixun Bamba, Motoaki Kono, Junichiro Department of Physics and Astronomy Rice University HoustonTX United States Department of Physics California Institute of Technology PasadenaCA United States Applied Physics Graduate Program Smalley–Curl Institute Rice University HoustonTX United States Division of Applied Physics Graduate School of Engineering Hokkaido University Hokkaido Japan Department of Electrical and Computer Engineering Rice University HoustonTX United States Department of Physics International Center of Quantum and Molecular Structures and Materials Genome Institute Shanghai University Shanghai China Department of Physics and Center for Quantum Frontiers of Research and Technology National Cheng Kung University Tainan Taiwan Department of Chemistry Rice University HoustonTX United States Department of Physics I Kyoto University Kyoto Japan The Hakubi Center for Advanced Research Kyoto University Kyoto Japan PRESTO Japan Science and Technology Agency Saitama Japan Department of Physics Yokohama National University Yokohama Japan Department of Materials Science and NanoEngineering Rice University HoustonTX United States

The Dicke model describes the cooperative interaction of an ensemble of two-level atoms with a single-mode photonic field and exhibits a quantum phase transition as a function of light–matter coupling strength. Extending this model by incorporating short-range atom–atom interactions makes the problem intractable but is expected to produce new physical phenomena and phases. Here, we simulate such an extended Dicke model using a crystal of ErFeO3, where the role of atoms (photons) is played by Er3+ spins (Fe3+ magnons). Through terahertz spectroscopy and magnetocaloric effect measurements as a function of temperature and magnetic field, we demonstrated the existence of a novel atomically ordered phase in addition to the superradiant and normal phases that are expected from the standard Dicke model. Further, we elucidated the nature of the phase boundaries in the temperature–magnetic-field phase diagram, identifying both first-order and second-order phase transitions. These results lay the foundation for studying multiatomic quantum optics models using well-characterized many-body solid-state systems. © The Author(s) 2024.

关键词： Atoms

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Medium-range ordering, structural heterogeneity, and their influence on properties of Zr-Cu-Co-Al metallic glasses

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Physical Review materials 2021年第11期5卷 115604-115604页

作者： Soohyun Im Yuchi Wang Pengyang Zhao Geun Hee Yoo Zhen Chen Gabriel Calderon Mehrdad Abbasi Gharacheh Menglin Zhu Olivia Licata Baishakhi Mazumder David A. Muller Eun Soo Park Yunzhi Wang Jinwoo Hwang Department of Materials Science and Engineering The Ohio State University Columbus Ohio 43212 USA Department of Engineering Mechanics Shanghai Jiao Tong University 800 Dongchuan Road Shanghai 200240 China Department of Materials Science and Engineering Research Institute of Advanced Materials and Institute of Engineering Research Seoul National University Seoul 08826 Republic of Korea School of Applied and Engineering Physics Cornell University Ithaca New York 14853 USA Department of Materials Design and Innovation University at Buffalo-SUNY Buffalo New York USA Kavli Institute at Cornell for Nanoscale Science Cornell University Ithaca New York 14853 USA

Medium-range ordering (MRO) and structural heterogeneity in Zr-Cu-Co-Al metallic glasses (MGs) are characterized and their influence on ductility is investigated. Angular correlation analysis and digital reconstruction of dark-field images of nanodiffraction patterns acquired using four-dimensional scanning transmission electron microscopy reveal structural symmetries of the MRO regions localized at the nanometer scale, as well as their size distribution. The type and size distribution of the MRO regions change as a function of MG composition, with some MRO types clearly resembling the symmetry of known intermetallic phases. The MRO appears to become more structurally frustrated (e.g., lack of sixfold symmetry) when compositional heterogeneity increases, which may be inherently connected to the observed increase in ductility. Based on this hypothesis, mesoscale deformation simulations incorporating the experimentally acquired MRO information (types and sizes) are performed to gain insights on potential MRO-ductility relationship. Different types of MRO are assumed to have different properties and their influences on the stress-strain curve, the largest connected-free-volume, and the total number of extreme strain value sites are investigated parametrically. The simulation results reveal that the degree of heterogeneity in the MRO structures, in terms of both type and size, correlates directly with the ductility of the MGs.

关键词： Ductility Plastic deformation Shear deformation Disordered alloys Metallic glasses Electron diffraction Multiscale modeling Scanning transmission electron microscopy

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Localized Stress Effects on the Single Event Effects Sensitivity of Microelectronics

SSRN

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SSRN 2023年

作者： Stepanoff, Sergei P. Khachatrian, Ani Haque, Aman Ren, Fan Pearton, Stephen Wolfe, Douglas E. Materials Science and Engineering Department The Pennsylvania State University University ParkPA16802 United States Applied Research Laboratory The Pennsylvania State University University ParkPA16802 United States United States Naval Research Laboratory WashingtonDC20375 United States Mechanical Engineering The Pennsylvania State University University ParkPA16802 United States Chemical Engineering University of Florida GainesvilleFL32611 United States Material Science and Engineering University of Florida GainesvilleFL32611 United States Engineering Science and Mechanics Department The Pennsylvania State University University ParkPA16802 United States Ken and Mary Alice Lindquist Nuclear Engineering Department The Pennsylvania State University University ParkPA16802 United States

Understanding the single event effects (SEE) sensitivity of microelectronic devices and circuits is essential for long-term mission success in ionizing radiation environments. SEEs occur when a single ionizing particle strikes a device with enough energy to cause anomalous malfunction or even a catastrophic failure event. It is conventionally viewed as an electrical phenomenon, whereas this study investigates the possible role of multi-physics. Specifically, we show that localized mechanical stress in electronic devices significantly impacts the degree of SEE sensitivity. We present a technique that indirectly maps both electrical and mechanical field localization to spatially map SEE sensitivity without any need for radiation test sources. It is demonstrated on the operational amplifier LM124 under both pristine and stressed conditions. To validate our hypothesis, our experimental results are compared with those obtained from the well-established pulsed-laser SEE technique. Excellent agreement between these results support our hypothesis that SEE susceptibility may have fundamental roots in both electrical and mechanical fields. Therefore, the ability to map the localizations in these fields may indirectly map the SEE sensitivity of large area electronics, which is very expensive in time and resources. © 2023, The Authors. All rights reserved.

关键词： Pulsed lasers

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Visualizing Field-free Deterministic Magnetic Switching of all–van der Waals Spin-Orbit Torque System Using Spin Ensembles in Hexagonal Boron Nitride

arXiv

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arXiv 2025年

作者： Zhang, Xi Zhou, Jingcheng Hu, Chaowei Deng, Kuangyin Wang, Chuangtang Agarwal, Nishkarsh Jin, Hanshang Al-Matouq, Faris A. Xu, Stelo Trivedi, Roshan S. Li, Senlei Rathi, Sumedh Lu, Hanyi Jiang, Zhigang Taufour, Valentin Hovden, Robert Zhao, Liuyan Cheng, Ran Xu, Xiaodong Chu, Jiun-Haw Du, Chunhui Rita Wang, Hailong School of Physics Georgia Institute of Technology AtlantaGA30332 United States Department of Physics University of Washington SeattleWA98105 United States Department of Electrical and Computer Engineering University of California RiversideCA92521 United States Department of Physics University of Michigan Ann ArborMI48109 United States Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States Department of Physics and Astronomy University of California DavisCA95616 United States Department of Physics University of California San Diego La Jolla CA92093 United States Applied Physics Program University of Michigan Ann ArborMI48109 United States Department of Physics and Astronomy University of California RiversideCA92521 United States Department of Materials Science and Engineering University of Washington SeattleWA98105 United States

Recently, optically active spin defects embedded in van der Waals (vdW) crystals have emerged as a transformative quantum sensing platform to explore cutting-edge materials science and quantum physics. Taking advantage of excellent solid-state integrability, this new class of spin defects can be arranged in controllable nanoscale proximity of target materials in vdW heterostructures, showing great promise for improving spatial resolution and field sensitivity of current sensing technologies. Building on this state-of-the-art measurement platform, here we report hexagonal boron nitride-based quantum imaging of field-free deterministic magnetic switching of room-temperature two-dimensional magnet Fe3GaTe2 in an all-vdW spin-orbit torque (SOT) system. By visualizing SOT-driven variations of nanoscale Fe3GaTe2 magnetic stray field profile under different conditions, we have revealed how the observed magnetic switching evolves from deterministic to indeterministic behavior due to the interplay between out-of-plane spins, in-plane spins and Joule heating. This understanding, which is otherwise difficult to access by conventional transport measurements, offers valuable insights on material design, testing, and evaluation of next-generation vdW spintronic devices. Copyright © 2025, The Authors. All rights reserved.

关键词： Van der Waals forces

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Topologically engineered 3D printed architectures with superior mechanical strength

arXiv

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arXiv 2022年

作者： Ambekar, Rushikesh S. Kushwaha, Brijesh Sharma, Pradeep Bosia, Federico Fraldi, Massimiliano Pugno, Nicola Tiwary, Chandra S. Metallurgical and Materials Engineering Indian Institute of Technology Kharagpur West Bengal Kharagpur721302 India Department of Mechanical Engineering University of Houston HoustonTX77204 United States Department of Applied Science and Technology Politecnico di Torino Italy Department of Structures for Engineering and Architecture University of Napoli "Federico II" Italy Laboratory of Bio-Inspired Bionic Nano Meta Materials and Mechanics Department of Civil Environmental and Mechanical Engineering University of Trento Italy School of Engineering and Materials Science Queen Mary University of London Mile End Road LondonE1 4NS United Kingdom

materials that are lightweight yet exhibit superior mechanical properties are of compelling importance for several technological applications that range from aircrafts to household appliances. Lightweight materials allow energy saving and reduce the amount of resources required for manufacturing. Researchers have expended significant effort in the quest for such materials, which require new concepts in both tailoring materials microstructure as well as structural design. Architectured materials, which take advantage of unique structural design, have recently emerged as an exciting avenue to create bespoke combinations of desired macroscopic material responses. In some instances, rather unique structures have emerged from advanced geometrical concepts (e.g. gyroids, menger cubes, or origami/kirigami-based structures), while in others innovation has emerged from mimicking nature in bio-inspired materials (e.g. honeycomb structures, nacre, fish scales etc.). Beyond design, additive manufacturing has enabled the facile fabrication of complex geometrical and bio-inspired architectures, using computer aided design models. The combination of simulations and experiments on these structures have led to an enhancement of mechanical properties, including strength, stiffness and toughness. In this review, we provide a perspective on topologically engineered architectured materials that exhibit optimal mechanical behaviour and can be readily printed using additive manufacturing. © 2022, CC BY-NC-ND.

关键词： 3D printers

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Terahertz spin dynamics in rare-earth orthoferrites

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Photonics Insights 2022年第2期1卷 1-56页

作者： Xinwei Li Dasom Kim Yincheng Liu Junichiro Kono Department of Physics California Institute of TechnologyPasadenaUSA Department of Electrical and Computer Engineering Rice UniversityHoustonUSA Applied Physics Graduate Program Smalley-Curl InstituteRice UniversityHoustonUSA Department of Physics and Astronomy Rice UniversityHoustonUSA Department of Materials Science and NanoEngineering Rice UniversityHoustonUSA

Recent interest in developing fast spintronic devices and laser-controllable magnetic solids has sparked tremendous experimental and theoretical efforts to understand and manipulate ultrafast dynamics in *** of spin dynamics in the terahertz(THz)frequency range are particularly important for elucidating microscopic pathways toward novel device ***,we review THz phenomena related to spin dynamics in rare-earth orthoferrites,a class of materials promising for antiferromagnetic *** expand this topic into a description of four key elements.(1)We start by describing THz spectroscopy of spin excitations for probing magnetic phase transitions in thermal *** acoustic magnons are useful indicators of spin reorientation transitions,electromagnons that arise from dynamic magnetoelectric couplings serve as a signature of inversion-symmetry-breaking phases at low temperatures.(2)We then review the strong laser driving scenario,where the system is excited far from equilibrium and thereby subject to modifications to the free-energy *** pathways for ultrafast laser manipulation of magnetic order are discussed.(3)Furthermore,we review a variety of protocols to manipulate coherent THz magnons in time and space,which are useful capabilities for antiferromagnetic spintronic applications.(4)Finally,new insights into the connection between dynamic magnetic coupling in condensed matter and the Dicke superradiant phase transition in quantum optics are *** presenting a review on an array of THz spin phenomena occurring in a single class of materials,we hope to trigger interdisciplinary efforts that actively seek connections between subfields of spintronics,which will facilitate the invention of new protocols of active spin control and quantum phase engineering.

关键词： terahertz spin dynamics magnetism orthoferrite ultrafast spectroscopy magneto-optics

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