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Automating selective area electron diffraction phase identification using machine learning

Journal of Materiomics 2024年第4期10卷 896-905页

作者： M.Mika N.Tomczak C.Finney J.Carter A.Aitkaliyeva Nuclear Engineering Program in Department of Materials Science University of Florida100 Rhines HallGainesville32611FLUSA Department of Materials Science&Engineering Case Western Reserve University2111 Martin Luther King Jr DrCleveland44106OHUSA

Selective area electron diffraction(SAED)patterns can provide valuable insight into the structure of a ***,the manual identification of collected patterns can be a significant bottleneck in the overall phase classification *** this work,we utilize the recent advances in computer vision and machine learning(ML)to automate the indexing of SAED *** performance of six different ML algorithms is demonstrated using metallic plutonium-zirconium *** most successful approach trained a neural network(NN)to make a classification of the phase and zone axis,and then utilized a second NN to synthesize multiple independent predictions of different tilts in a single sample to make an overall phase *** results demonstrate that automated SAED phase identification using ML is a viable route to accelerate materials characterization.

关键词： Selective area electron diffraction Machine learning Phase identification Metallic fuels Pu alloys

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Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

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Journal of materials science & Technology 2023年第10期141卷 236-244页

作者： Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Materials Science&Engineering Program University of California-RiversideRiverside92521CAUSA Department of Physics&Astronomy University of California-RiversideRiverside92521CAUSA Materials Science&Engineering Program Department of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA

Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional ***,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally *** enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first *** SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex *** DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关键词： CASM DFTB DFT Formation energy Convex hull

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Assessing Hemodynamic Changes in Cerebral Aneurysms Post Coil Embolization: A Preliminary Investigation

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Journal of engineering and science in Medical Diagnostics and Therapy 2025年第3期8卷 031014页

作者： Monfared, Mohammadali Hollingsworth, Luke Gamage, Peshala Thibbotuwawa Taebi, Amirtaha Biomedical Engineering Program Mississippi State University Mississippi StateMS39762 United States Department of Biomedical Engineering and Science Florida Institute of Technology MelbourneFL32901 United States

A cerebral aneurysm is a weakened area in the wall of a blood vessel within the brain that causes the vessel to bulge outwards. The choice of treatment depends on various factors including the size and location of the aneurysm and the risk of rupture, and should be tailored to individual situations rather than following a universal approach due to their variability among individuals. This approach provides the possibility of choosing precise treatment plans that are proper for each patient's circumstances. The utilization of computational fluid dynamics (CFD) allows for the prediction of after-surgery hemodynamic changes before any surgical approach. The goal of this research was to investigate the flow characteristics and hemodynamic parameters in cerebral arteries before and after endovascular embolization treatments using CFD in three patient-specific geometries with at least one aneurysm at the middle cerebral artery's bifurcation. To model the coiling, the computational domain was divided into two fluid domains, a general fluid domain consisting of the parent arteries and a porous domain inside the aneurysm. CFD modeling was conducted to simulate blood flow in pre- and postcoiling scenarios. Results showed that the coiling model with different porosity values led to a redirection of blood flow away from the aneurysm sac. Additionally, changes in shear stress indicated potential alterations in susceptibility to vascular remodeling. In conclusion, these findings indicated that utilizing CFD modeling for simulating blood flow in patient-specific cerebral arteries could be utilized to predict hemodynamic parameters before any treatment. Copyright © 2025 by ASME.

关键词： Computational fluid dynamics

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Effect of La on the Corrosion Behavior and Mechanism of 3Ni Weathering Steel in a Simulated Marine Atmospheric Environment

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Acta Metallurgica Sinica(English Letters) 2024年第2期37卷 308-324页

作者： Gang Niu Rui Yuan R.D.K.Misra Na Gong Zhi-Hui Zhang Hao-Xiu Chen Hui-Bin Wu Cheng-Jia Shang Xin-Ping Mao Collaborative Innovation Center of Steel Technology University of Science and Technology BeijingBeijing100083China Laboratory for Excellence in Advanced Steel Research Department of MetallurgicalMaterials and Biomedical EngineeringUniversity of Texas at El PasoEl PasoTX79968USA Institute of Materials Research and Engineering Agency for ScienceTechnologyand ResearchSingapore138634Singapore Department of Materials Science and Engineering University of TorontoTorontoONM5S 3E4Canada

The corrosion behavior and mechanism of 3Ni weathering steel in a simulated oceanic atmospheric environment are investigated in order to comprehend the impacts of La,as determined through electrochemical analysis and rust layer *** results of this study demonstrate that the addition of La enhances the corrosion resistance of 3Ni weathering steel in the marine atmospheric environment,thereby reducing the corrosion rate and improving the protection of the rust *** influence of La on corrosion resistance can be attributed to two primary ***,La functions as a grain refiner,minimizing the potential difference of the micro-regions on the substrate surface,thereby significantly reducing the corrosion of bare steel in the marine ***,La inhibits the process of Fe_(3)O_(4) oxidation back toγ-FeOOH during corrosion at the local site,thus decreasing the formation ofγ-FeOOH and enhancing the charge transfer *** research work may serve as a reference for expanding the application of rare earth elements in the field of weathering steel.

关键词： Weathering steel Rare earth Rust layer Corrosion behavior Corrosion resistance

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Correlation of work function and stacking fault energy through Kelvin probe force microscopy and nanohardness in diluteα-magnesium

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Journal of Magnesium and Alloys 2024年第1期12卷 237-250页

作者： Yigit Türe Ali Arslan Kaya Hüseyin Aydin Jiang Peng Servet Turan Eskisehir Technical University Porsuk Vocational SchoolElectronics and Automation DepartmentProgram of MechatronicsEskisehirTurkey Mugla Sitki Kocman University Engineering FacultyMetallurgy and Materials Engineering DepartmentMuglaTurkey Hüseying Aydın TUBITAK MRCTurkey Jiang Peng Chongqing UniversityChina Eskisehir Technical University Engineering FacultyMaterials Science and Engineering DepartmentEskisehirTurkey

Electronic interactions of the Group 2A elements with magnesium have been studied through the dilute solid solutions in binary Mg-Ca,Mg-Sr and Mg-Ba *** investigation incorporated the difference in the‘Work Function'(ΔWF)measured via Kelvin Probe Force Microscopy(KPFM),as a property directly affected by interatomic bond types,*** electronic structure,nanoindentation measurements,and Stacking Fault Energy values reported in the *** was shown that the nano-hardness of the solid-solutionα-Mg phase changed in the order of Mg-Ca>Mg-Sr>***,it was shown,by also considering the nano-hardness levels,that SFE of a solid-solution is closely correlated with its‘Work Function'***-hardness measurements on the eutectics andΔWF difference between eutectic phases enabled an assessment of the relative bond strength and the pertinent electronic structures of the eutectics in the three *** withΔWF and at least qualitative verification of those computed SFE values with some experimental measurement techniques were considered important as those computational methods are based on zero Kelvin degree,relatively simple atomic models and a number of *** asserted by this investigation,if the results of measurement techniques can be qualitatively correlated with those of the computational methods,it can be possible to evaluate the electronic structures in alloys,starting from binary systems,going to ternary and then multi-elemental *** investigation has shown that such a qualitative correlation is *** all,the SFE values are not treated as absolute values but rather become essential in comparative investigations when assessing the influences of alloying elements at a fundamental level,that is,free electron density *** study indicated that the principles of‘electronic metallurgy'in developing multi-elemental alloy systems can be followed via practical experimental methods,i.e.ΔWF measurements using KPF

关键词： Mg alloys Dilute alloys Work function Stacking fault energy Kelvin probe force microscopy Short range order Miedema Nanoindentation Eutectics

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Interfacial reactions in the Sn-9.0 wt.% Zn/Cu-Ti alloy (C1990 HP) couple

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Soldering and Surface Mount Technology 2024年第1期36卷 30-38页

作者： Laksono, Andromeda Dwi Chen, Chih-Ming Yen, Yee-Wen Department of Materials Science and Engineering National Taiwan University of Science and Technology Taipei Taiwan Department of Chemical Engineering National Chung Hsing University Taichung Taiwan Study Program of Material and Metallurgical Engineering Institut Teknologi Kalimantan Balikpapan Indonesia

Purpose: The purpose of this study was to examine the influence of adding a small amount of Ti to a Cu-based alloy, specifically the commercial Hyper Titanium Copper alloy (C1990 HP), which contains Cu-3.28 wt.% Ti, on its interfacial reaction with Sn-9.0 wt.% Zn (SnZn) solder, using the liquid/solid reaction couple technique. Design/methodology/approach: The SnZn/C1990 HP couples were subjected to a reaction temperature of 240–270°C for a duration of 0.5–5 h. The resulting reaction couple was characterized using a scanning electron microscope, energy dispersive spectrometer, electron probe microanalyzer and X-ray diffractometer. Findings: It was observed that the scallop-shaped CuZn5 and planar Cu5Zn8 phases were formed in almost all SnZn/C1990 HP couples. With increased reaction duration and temperature, the Cu-rich intermetallic compound (IMC)-Cu5Zn8 phase became a dominant IMC formed at the interface. The total thickness of the IMCs was increased with the increase in the reaction duration and temperature. The IMC growth obeyed the parabolic law, and the IMC growth mechanism was diffusion controlled. The activation energy of the SnZn/C1990 HP couple was 64.71 kJ/mol. Originality/value: This article presents an analysis of the IMC thickness in each sample using ImageJ software, followed by kinetic analysis using Origin software at various reaction temperatures of SnZn/C1990 HP in liquid/solid couples. The study also includes detailed reports on the morphology, interface composition and X-ray diffraction analysis, as well as the activation energy. The findings can serve as a valuable reference for electronic packaging companies that utilize C1990 HP substrates. © 2023, Emerald Publishing Limited.

关键词： Binary alloys

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Rapid and effective treatment of chronic osteomyelitis by conductive network-like MoS2/CNTs through multiple reflection and scattering enhanced synergistic therapy

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Bioactive materials 2024年第1期31卷 284-297页

作者： Liguo Jin Shuilin Wu Congyang Mao Chaofeng Wang Shengli Zhu Yufeng Zheng Yu Zhang Zhaoyang Li Zhenduo Cui Hui Jiang Xiangmei Liu School of Materials Science&Engineering The Key Laboratory of Advanced Ceramics and Machining Technology By the Ministry of Education of ChinaTianjin UniversityTianjin300072China Biomedical Materials Engineering Research Center Hubei Key Laboratory of Polymer MaterialsMinistry-of-Education Key Laboratory for the Green Preparation and Application of Functional MaterialsSchool of Materials Science&EngineeringState Key Laboratory of Biocatalysis and Enzyme EngineeringHubei UniversityWuhan430062China School of Materials Science&Engineering Peking UniversityBeijing100871China School of Health Science&Biomedical Engineering Hebei University of TechnologyTianjin300401China Department of Orthopedics Guangdong Provincial People’s HospitalGuangdong Academy of Medical SciencesGuangzhou510080China

Staphylococcus aureus(***)-infected chronic osteomyelitis(COM)is one of the most devastating infectious diseases with a high recurrence rate,often leading to amputation and even *** is incurable by all the current strategies involving the clinical use of radical debridement and systemic intravenous ***,we reported on a microwave(MW)-assisted therapy for COM by constructing a heterojunction formed by flake nanoflower-shaped molybdenum disulfide(MoS2)and tubular carbon nanotubes(CNTs).This composite could achieve a combination of MW thermal therapy(MTT)and MW dynamic therapy(MDT)to accurately and rapidly treat COM with deep tissue *** vitro and in vivo experiments showed that MoS2/CNTs were effective in non-invasively treating ***-induced COM due to the heat and reactive oxygen species(ROS)produced under MW *** mechanism of heat and ROS generation was explained by MW network vector analysis,density of states(DOS),oxygen adsorption energy,differential charge and finite element(FEM)under MW *** the Fermi layer was mainly contributed by the Mo-4d and C-2P orbitals,MoS2/CNTs could store a large amount of charge and easily release more *** addition,charge accumulation and dissipation motion were strong on the surface of and inside MoS2/CNTs because of electromagnetic hot spots,resulting in the spilling out of a great deal of high-energy *** to the low oxygen adsorption energy of MoS2/CNTs-O2,these high-energy electrons combined further with the adsorbed oxygen to produce ROS.

关键词： Chronic osteomyelitis Antibacterial Carbon nanotubes Molybdenum disulfide Microwave therapy

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Recent advances in tip-enhanced Raman spectroscopy probe designs

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Nano Research 2023年第4期16卷 5555-5571页

作者： Da Xu Boqun Liang Yaodong Xu Ming Liu Department of Electrical and Computer Engineering University of California-RiversideRiversideCalifornia 92521USA Materials Science and Engineering program University of California-RiversideRiversideCalifornia 92521USA

Tip-enhanced Raman spectroscopy(TERS)imaging is a super-resolution imaging technique that features the merits of both surface-enhanced Raman spectroscopy(SERS)and scanning probe microscopy(SPM),such as the high chemical sensitivity from the former and the nanoscale spatial resolution from the *** advantages make TERS an essential nanospectroscopic characterization technique for chemical analysis,materials science,bio-sensing,*** probes,the most critical factor determining the TERS imaging quality,are expected to provide a highly confined electromagnetic hotspot with a minimized scattering background for the generation of Raman signals with high spatial *** two decades of development,numerous probe design concepts have been proposed and *** review provides a comprehensive overview of the state-of-the-art TERS probe designs,from the working mechanism to the practical *** start with reviewing the recent development of TERS configurations and the corresponding working mechanisms,including the SPM platforms,optical excitation/collection techniques,and probe preparation *** then review the emerging novel TERS probe designs,including the remote-excitation probes,the waveguide-based nanofocusing probes,the metal-coated nanofocusing probes,the nanowire-assisted selective-coupling probes,and the tapered metal-insulator-metal *** discussion focuses on a few critical aspects,including the surface-plasmon-polariton(SPP)hotspot excitation technique,conversion efficiency,working frequency,and *** the end,we review the latest TERS applications and give a perspective on the future of TERS.

关键词： tip-enhanced Raman spectroscopy plasmonics scanning probe microscopy nanoscale imaging nanophotonics nanofocusing

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Design of FeSiBPCu soft magnetic alloys with good amorphous forming ability and ultra-wide crystallization window

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Journal of materials science & Technology 2023年第16期147卷 124-131页

作者： Xingdu Fan Tao Zhang Weiming Yang Junhua Luan Zengbao Jiao Hui Li Jiangsu Key Laboratory for Advanced Metallic Materials School of Materials Science and EngineeringSoutheast UniversityNanjing 211189China Institute of Massive Amorphous Metal Science China University of Mining and TechnologyXuzhou 221116China Center for Advanced Structural Materials Department of Mechanical and Biomedical EngineeringCollege of Science and EngineeringCity University of Hong KongKowloonHong KongChina Department of Mechanical Engineering The Hong Kong Polytechnic UniversityHong KongChina School of Materials Science and Engineering Shanghai UniversityShanghai 200444China

The Fe_(81.3)Si_(4)B_(13–x)PxCu_(1.7) soft magnetic alloys with high Cu and proper P elements addition were synthesized with the aim of ensuring the amorphous forming ability(AFA)while expanding the crystallization window(CW).It is found that the atomic ratio of P/Cu of∼3 is advantageous for AFA whereas a small amount of P addition promotes the precipitation ofα-Fe grains and excessive P addition induces surface crystallization behavior of the present *** Cu concentration can expand the annealing temperature(Ta)window whereas proper P addition effectively expands the annealing time(ta)*** Fe_(81.3)Si_(4)B_(13-x)PxCu_(1.7) soft magnetic alloy was successfully synthesized with a large Ta window of up to 130°C and ta window of 90 min,which is a breakthrough for nanocrystalline alloys with high saturation *** analysis reveals that the ultra-wide CW is related to the unique nucleation mechanism,that is,theα-Fe grains are precipitated attaching to the Cu or CuP clusters and enveloping the Cu clusters,resulting in the high number density ofα-Fe *** ultra-wide CW promises the potential material in flexibly choosing the annealing process according to the performance.

关键词： Nanocrystalline alloys Amorphous forming ability Crystallization window Soft magnetic properties

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Advancing optothermal manipulation:decoupling temperature and flow fields in quasi-isothermal microscale streaming

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Light(science & Applications) 2023年第9期12卷 1713-1714页

作者： Youngsun Kim Yuebing Zheng Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinAustinTX78712USA Walker Department of Mechanical Engineering The University of Texas at AustinAustinTX78712USA

By decoupling temperature and flow fields through symmetry-correlated laser scan sequences,ISO-FLUCS enables quasi-isothermal optofluidic microscale *** technique offers precise control over fluid manipulation while m... 详细信息

关键词： thermal isothermal flow

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