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Data-driven modeling of dislocation mobility from atomistics using physicsinformed machine learning

npj Computational materials 2024年第1期10卷 937-948页

作者： Yifeng Tian Soumendu Bagchi Liam Myhill GiacomoPo Enrique Martinez Yen Ting Lin Nithin Mathew Danny Perez Information Sciences Group ComputerComputational and Statistical Sciences Division(CCS-3)Los Alamos National LaboratoryLos Alamos87545 NMUSA Physics and Chemistry of Materials Theoretical Division(T-1)Los Alamos National LaboratoryLos Alamos87545 NMUSA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeUSA Department of Materials Science and Engineering Clemson UniversityClemson29623 SCUSA Department of Mechanical and Aerospace Engineering University of MiamiMiami33146 FLUSA

Dislocationmobility,which dictates the response of dislocations to an applied stress,is a fundamental property of crystalline materials that governs the evolution of plastic *** approaches for deriving mobility laws rely on phenomenological models of the underlying physics,whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and *** tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress,temperature,and local environment,such as body-centered cubic crystals(BCC)metals and *** this paper,we present a novel,uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations,using Graph Neural Networks(GNN)with a physics-informed *** demonstrate that this Physics-informed Graph Neural Network(PI-GNN)framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

关键词： stress dislocation consuming

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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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Advanced 3D-printed antibacterial nano 58S bioglass/AgNPs/CeO2-based scaffolds for bone tissue engineering

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Ceramics International 2025年第15期51卷 20939-20953页

作者： Singh, Indrajeet Kong, Ing Viswakarma, Ashok Balani, Kantesh Advanced Polymer and Composite Materials Laboratory Department of Engineering School of Computing Engineering and Mathematical Sciences La Trobe University BendigoVIC3550 Australia Department of Materials Science and Engineering Indian Institute of Technology Kanpur208016 India Department of Mechanical Engineering Indian Institute of Technology Kanpur208016 India

58S bioglass (BG) has been considered an effective bioceramic in bone tissue engineering due to its good osteoinductive and osteoconductive properties;however, its poor antibacterial and printing properties remain a challenge in the development of ideal patient-specific, fully interconnected, bone-like scaffolds. To address this issue, this study presents novel 3D-printed BG/AgNPs/CeO2 (BGAC3D) composite scaffolds. These scaffolds exhibit a fully interconnected pore network (≈99 %) with a porosity of ≈64 % and optimally designed pore and strut sizes of 404 ± 15 μm and 394 ± 30 μm, respectively, making them suitable for bone healing applications. Adding AgNPs and ceria nanoparticles significantly increased the shear-thinning properties of Pluronic F-127/BG/AgNPs/CeO2-based ink, as compared to Pluronic F-127/BG-based ink. As a result, BGAC3D scaffold showed improved dimensional accuracy during printing relative to pristine BG. Nanoindentation studies revealed substantial increase in the mechanical properties of BGAC3D scaffolds, with elastic modulus, hardness, and compressive strength showing enhancement of 76 % (57.9 ± 8 GPa), 24 % (3.1 ± 1 GPa), and 275 % (1.5 ± 0.4 MPa), respectively. The antibacterial properties of BGAC3D scaffolds were investigated using disc diffusion and bacterial adhesion assays, which demonstrated an exceptional bactericidal efficacy of 99.3 % against Escherichia coli (E. coli) and 99.4 % against Staphylococcus aureus (S. aureus) compared to pristine BG. The cytocompatibility of the scaffolds was assessed using resazurin assays with mouse BMSCs and MTT assays with mouse fibroblasts, revealing enhanced cell viability for the BGAC3D composition compared to BG. Additionally, both BG and BGAC3D composites showed similar apatite mineralization on their surfaces, as observed under a scanning electron microscope. These findings indicate that BGAC3D scaffolds possess the necessary mechanical, antibacterial, and cytocompatibility properties, making th

关键词： Escherichia coli

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Ultra-strong and ductile precipitation-strengthened high entropy alloy with 0.5%Nb addition produced by laser additive manufacturing

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Journal of materials science & Technology 2024年第20期187卷 195-211页

作者： Wei Zhang Ali Chabok Hui Wang Jiajia Shen J.P.Oliveira Shaochuan Feng Nobert Schell Bart J.Kooi Yutao Pei Advanced Production Engineering Engineering and Technology Institute GroningenFaculty of Science and EngineeringUniversity of GroningenNijenborgh 49747 AGthe Netherlands Nanostructured Materials and Interfaces Zernike Institute for Advanced MaterialsFaculty of Science and EngineeringUniversity of GroningenNijenborgh 49747 AGthe Netherlands UNIDEMI Department of Mechanical and Industrial EngineeringNOVA School Science and TechnologyUniversidade NOVA de LisboaCaparica 2829-516Portugal CENIMAT/I3N Department of Materials ScienceNOVA School of Science and TechnologyUniversidade NOVA de Lisboa2829-516 CaparicaPortugal School of Mechanical Engineering University of Science and Technology BeijingBeijing 100083China Institute of Materials Physics Helmholtz-Zentrum HereonMax-Planck-Str.1GeesthachtD-21502Germany

Achieving a superior strength-ductility combination for fcc single-phase high entropy alloys(HEAs)is *** present work investigates the in-situ synthesis of Fe_(49.5)Mn_(30)Co_(10)Cr_(10)C_(0.5)interstitial solute-strengthened HEA containing 0.5 wt.%Nb(hereafter referred to as iHEA-Nb)using laser melt-ing deposition(LMD),aiming at simultaneously activating multiple strengthening *** effect of Nb addition on the microstructure evolution,mechanical properties,strengthening and deformation mechanisms of the as-deposited iHEA-Nb samples was comprehensively *** levels of het-erogeneity were observed in the LMD-deposited microstructure,including different grain sizes,cellular subgrain structures,various carbide precipitates,as well as elemental *** incorporation of Nb atoms with a large radius leads to lattice distortion,reduces the average grain size,and increases the types and fractions of carbides,aiding in promoting solid solution strengthening,grain boundary strengthening,and precipitation *** test results show that the Nb addition significantly increases the yield strength and ultimate tensile strength of the iHEA to 1140 and 1450 MPa,respectively,while maintaining the elongation over 30%.Deformation twins were generated in the tensile deformed samples,contributing to the occurrence of twinning-induced *** outstanding combination of strength and ductility exceeds that for most additively manufactured HEAs reported to date,demon-strating that the present in situ alloying strategy could provide significant advantages for developing and tailoring microstructures and balancing the mechanical properties of HEAs while avoiding conventional complex thermomechanical *** addition,single-crystal micropillar compression tests revealed that although the twining activity is reduced by the Nb addition to the iHEA,the micromechanical prop-erties of grains with different orientations were signi

关键词： Laser additive manufacturing High entropy alloy In situ alloying Precipitation strengthening Deformation mechanism mechanical properties

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Light-Material Interactions Using Laser and Flash Sources for Energy Conversion and Storage Applications

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Nano-Micro Letters 2024年第12期16卷 468-514页

作者： Jung Hwan Park Srinivas Pattipaka Geon-Tae Hwang Minok Park Yu Mi Woo Young Bin Kim Han Eol Lee Chang Kyu Jeong Tiandong Zhang Yuho Min Kwi-Il Park Keon Jae Lee Jungho Ryu Department of Mechanical Engineering(Department of Aeronautics Mechanical and Electronic Convergence Engineering)Kumoh National Institute of Technology61Daehak-RoGumiGyeongbuk 39177Republic of Korea Department of Materials Science and Engineering Pukyong National University45Yongso-RoNam-GuBusan 48513Republic of Korea Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology(KAIST)291 Daehak-RoYuseong-GuDaejeon 34141Republic of Korea Division of Advanced Materials Engineering Jeonbuk National UniversityJeonju 54896JeonbukRepublic of Korea School of Electrical and Electronic Engineering Harbin University of Science and TechnologyHarbin 150080People’s Republic of China Key Laboratory of Engineering Dielectrics and Its Application Ministry of EducationHarbin University of Science and TechnologyHarbin 150080People’s Republic of China Department of Materials Science and Metallurgical Engineering Kyungpook National University80 Daehak-RoBuk-GuDaegu 41566Republic of Korea School of Materials Science and Engineering Yeungnam UniversityDaehak-RoGyeongsan-Si 38541Gyeongsangbuk-doRepublic of Korea

This review provides a comprehensive overview of the progress in light-material interactions(LMIs),focusing on lasers and flash lights for energy conversion and storage *** discuss intricate LMI parameters such as light sources,interaction time,and fluence to elucidate their importance in material *** addition,this study covers various light-induced photothermal and photochemical processes ranging from melting,crystallization,and ablation to doping and synthesis,which are essential for developing energy materials and ***,we present extensive energy conversion and storage applications demonstrated by LMI technologies,including energy harvesters,sensors,capacitors,and *** the several challenges associated with LMIs,such as complex mechanisms,and high-degrees of freedom,we believe that substantial contributions and potential for the commercialization of future energy systems can be achieved by advancing optical technologies through comprehensive academic research and multidisciplinary collaborations.

关键词： Light Light-material interaction Nanomaterials Energy conversion and storage devices

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An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties

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npj Computational materials 2023年第1期9卷 1524-1533页

作者： Ali KShargh Niaz Abdolrahim Department of Mechanical Engineering University of RochesterRochesterNY 14627USA Materials Science program University of RochesterRochesterNY 14627USA Laboratory for Laser Energetics University of RochesterRochesterNY 14627USA

The high permeability and strong selectivity of nanoporous silicon nitride(NPN)membranes make them attractive in a broad range of *** their growing use,the strength of NPN membranes needs to be improved for further extending their biomedical *** this work,we implement a deep learning framework to design NPN membranes with improved or prescribed strength *** examine the predictions of our framework using physics-based *** results confirm that the proposed framework is not only able to predict the strength of NPN membranes with a wide range of microstructures,but also can design NPN membranes with prescribed or improved *** simulations further demonstrate that the microstructural heterogeneity that our framework suggests for the optimized design,lowers the stress concentration around the pores and leads to the strength improvement of NPN membranes as compared to conventional membranes with homogenous microstructures.

关键词： tunable prescribed strength

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Fabrication and Characterization of Willemite Scaffolds Using Corn Stalk as a Novel Bio Template for Bone Tissue engineering Applications

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Journal of Bionic engineering 2023年第1期20卷 16-29页

作者： Zahra Yahay Seyed Mehdi Mirhadi Fariborz Tavangarian Department of Cellular Biotechnology Cell Science Research CenterRoyan Institute for BiotechnologyACECRIsfahan81593-58686Iran Department of Materials Engineering Shahreza BranchIslamic Azad UniversityShahrezaIsfahan86145-311Iran Mechanical Engineering Program School of ScienceEngineering and TechnologyPennsylvania State UniversityHarrisburgMiddletownPA17057USA

In this paper,we used Corn Stalk(CS)as a renewable and economical bio template to fabricate willemite scaffolds with the potential application in skull bone *** was used as a sacrificial template to synthesize the *** scaffolds with the chemical formula of Zn2SiO4 and pore size in the range of 3 to 10µm could be successfully synthesized by soaking CS in the willemite solution for 24 h and sintering at 950°C for 5 *** porosity of the samples was controlled by the soaking time(between 12 and 48 h)in the willemite solution from 5 to 35%,*** properties of these scaffolds showed a good approximation with cranial bone *** addition,cytotoxicity assays(MTT)were performed on Human Bone Marrow Stromal cells(HBMSc)and A172 human glioblastoma cell lines by direct and indirect culture methods to estimate their toxicity for bone and nerve cells,*** Phosphatase(ALP)activity and DAPI/Phalloidin cell staining were also performed to investigate the efficiency of the scaffolds for bone tissue engineering *** results showed that the scaffolds had good biocompatibility with both HBMSC and A172 cells,noticeable improvement on ALP activity,and great apatite formation ability in Simulated Body Fluid(SBF).All the evidence ascertained that willemite scaffolds made by corn stalks could be a useful candidate for bone tissue engineering applications.

关键词： Corn stalk Bio template Bioactive ceramics-Scaffolds Bone tissue engineering

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mechanically robust bamboo node and its hierarchically fibrous structural design

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National science Review 2023年第2期10卷 199-211页

作者： Si-Ming Chen Si-Chao Zhang Huai-Ling Gao Quan Wang LiChuan Zhou Hao-Yu Zhao Xin-Yu Li Ming Gong Xiao-Feng Pan Chen Cui Ze-Yu Wang YongLiang Zhang HengAn Wu Shu-Hong Yu Department of Chemistry Institute of Biomimetic Materials & Chemistry Anhui Engineering Laboratory of Biomimetic MaterialsDivision of Nanomaterials & Chemistry Hefei National Research Center for Physical Sciences at the Microscale Institute of Energy Hefei Comprehensive National Science Center University of Science and Technology of China CAS Key Laboratory of Mechanical Behavior and Design of Materials Department of Modern MechanicsEngineering and Materials Science Experiment CenterUniversity of Science and Technology of China Institute of Innovative Materials (I2M) Department of Materials Science and EngineeringDepartment of Chemistry Southern University of Science and Technology

Although short bamboo nodes function in mechanical support and fluid exchange for bamboo survival,their structures are not fully understood compared to unidirectional fibrous ***,we identify the spatial heterostructure of the bamboo node via multiscale imaging strategies and investigate its me chanical properties by multimodal mechanical *** find three kinds of hierarchical fiber reinforcement schemes that originate from the bamboo node,including spatially tightened interlocking,triaxial interconnected scaffolding and isotropic *** reinforcement schemes,built on porous vascular bundles,microfibers and more-refined twist-aligned nanofibers,govern the structural stability of the bamboo via hierarchical *** addition,the spatial liquid transport associated with these multiscale fibers within the bamboo node is experimentally verified,which gives perceptible evidence for life-indispensable multidirectional fluid *** functional integration of mechanical reinforcement and liquid transport reflects the fact that the bamboo node has opted for elaborate structural optimization rather than ingredient *** study will advance our understanding of biological materials and provide insight into the design of fiber-reinforced structures and biomass utilization.

关键词： biological materials bamboo node hierarchical fiber structural reinforcement functional integration

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A Review of Additive Manufacturing in Tissue engineering and Regenerative Medicine

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Biomedical materials and Devices 2025年第1期3卷 237-258页

作者： Culbreath, Clayton J. Taylor, M. Scott McCullen, Seth D. Mefford, O. Thompson Poly-Med Inc. Anderson 29625 SC United States Department of Materials Science and Engineering Clemson University Clemson 29634 SC United States Department of Bioengineering Clemson University Clemson 29634 SC United States

As layer upon layer manufacturing approaches continue to advance the development of tissue engineering and regenerative medicine scaffolds, more products that leverage additive manufacturing methods such as 3D printing and electrospinning have been commercialized for the marketplace. This is especially true for additive manufacturing. Modifications to process parameters allow optimization of mechanical properties. This expands the applicability of currently available bioresorbable materials for tissue engineering advances. This review aims to identify these areas for potential research that would advance the field, specifically focusing on the additive manufacturing of tissue scaffolds with bioresorbable materials. To date, the terms “tissue engineering” and “additive manufacturing” have accelerated in use within research publications, and the clarity of what is required has also increased. Current reports encourage imminent successes in the field of tissue engineering with new potential for biomimicry, improved patient outcomes, and established paths for regulatory compliance. Nonetheless, there are still several challenges to overcome. As outlined in this review, a successful tissue scaffold must address and optimize six (6) critical aspects of the design and performance: biocompatibility, mechanical properties, material resorption, porosity, manufacturing, and biochemical modification. Each vital perspective of a tissue scaffold was thoroughly represented in literature. However, the totality of these aspects must be considered at the onset of a novel design poised to transition the field into an advanced future due to the interconnectivity of each criterion with each other. This is especially true when providing a new device to the clinic considering the design control focus of regulatory statutes. Bioresorbable, aliphatic polyesters hold great potential to aid this progress and mitigate a portion of the trials faced. They are proven compatible with current addit

关键词： Additive manufacturing Bioresorbable Medical device Processing Tissue engineering

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From concept to commercialization:A review of tubular solid oxide fuel cell technology

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Journal of Energy Chemistry 2024年第10期97卷 79-109,I0003页

作者： Ruyan Chen Yuan Gao Jiutao Gao Huiyu Zhang Martin Motola Muhammad Bilal Hanif Cheng-Xin Li State Key Laboratory for Mechanical Behavior of Materials School of Materials Science and EngineeringXi'an Jiaotong UniversityXi'anShaanxChina Department of Inorganic Chemistry Faculty of Natural SciencesComenius University Bratislava84215 BratislavaSlovakia

The reduced sealing difficulty of tubular solid oxide fuel cells(SOFCs)makes the stacking of tubular cell groups relatively easy,and the thermal stress constraints during stack operation are smaller,which helps the stack to operate stably for a long *** special design of tubular SOFC structures can completely solve the problem of high-temperature sealing,especially in the design of multiple single-cell series integrated into one tube,where each cell tube is equivalent to a small electric stack,with unique characteristics of high voltage and low current output,which can significantly reduce the ohmic polarization loss of tubular *** paper provides an overview of typical tubular SOFC structural designs both domestically and *** on the geometric structure of tubular SOFCs,they can be divided into bamboo tubes,bamboo flat tubes,single-section tubes,and single-section flat tube ***,this article provides an overview of commonly used materials and preparation methods for tubular SOFCs,including commonly used materials and preparation methods for support and functional layers,as well as a comparison of commonly used preparation methods for microtubule SOFCs,It introduced the three most important parts of building a fuel cell stack:manifold,current collector,and ceramic adhesive,and also provided a detailed introduction to the power generation systems of different tubular SOFCs,Finally,the development prospects of tubular SOFCs were discussed.

关键词： Tubular solid oxide fuel cell Support material Geometric structure Preparation methods Stack

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