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On strong-scaling and open-source tools for analyzing atom probe tomography data

npj Computational materials 2021年第1期7卷 148-157页

作者： markus Kühbach priyanshu Bajaj Huan Zhao murat HÇelik Eric AJägle Baptiste Gault max-planck-Institut für Eisenforschung gmbh(mpIE) DüsseldorfGermany m4p material solutions gmbh MagdeburgGermany Institute for Advanced Simulation(IAS) Jülich Supercomputing Centre(JSC)JülichGermany Universität der Bundeswehr münchen NeubibergGermany Department of materials Imperial College LondonRoyal School of MinesLondonUK

The development of strong-scaling computational tools for high-throughput methods with an open-source code and transparent metadata standards has successfully transformed many computational materials science *** such tools are mature already in the condensed-matter physics community,the situation is still very different for many *** probe tomography(ApT)is one *** microscopy and microanalysis technique has matured into a versatile nano-analytical characterization tool with applications that range from materials science to geology and possibly ***,data science tools are required for extracting chemo-structural spatial correlations from the reconstructed point *** ApT and other high-end analysis techniques,post-processing is mostly executed with proprietary software tools,which are opaque in their execution and have often limited *** development by members of the scientific community has improved the situation but compared to the sophistication in the field of computational materials science several gaps *** is particularly the case for open-source tools that support scientific computing hardware,tools which enable high-throughput workflows,and open welldocumented metadata standards to align experimental research better with the fair data stewardship *** this end,we introduce paraprobe,an open-source tool for scientific computing and high-throughput studying of point cloud data,here exemplified with *** show how to quantify uncertainties while applying several computational geometry,spatial statistics,and clustering tasks for post-processing ApT datasets as large as two billion *** tools work well in concert with python and HDF5 to enable several orders of magnitude performance gain,automation,and reproducibility.

关键词： hardware python execution

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A one-step,tunable method of selective reactive sputter deposition as a wrinkling approach for silver/polydimethylsiloxane for electrically conductive pliable surfaces

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microsystems & Nanoengineering 2022年第4期8卷 221-231页

作者： Joel Y.Y.Loh Ali Zeineddine moein Shayegannia Robyn mcNeil Liam mcRae Nazir p.Kherani Department of Electrical and Computing Engineering University of TorontoTorontoON M5S 3G4Canada Department of material Science and Engineering University of TorontoTorontoON M5S 3E4Canada

The wrinkle period and morphology of a metal thin film on an elastic substrate is typically controlled by modifying the substrate before carrying out additional metal deposition ***,we show that a simultaneously selective and reactive sputtering plasma that modifies the surface of a polydimethylsiloxane(pDmS)substrate while not reacting with the metal during the deposition process decreases the wrinkle wavelength and induces additional wrinkling components and features such as ripples or *** selective reaction of the nitrogen plasma with pDmS functionalizes the siloxane surface into silicon *** hardens the immediate surface of pDmS,with a quadratic increase in the Young’s modulus as a function of the sputtering flow *** increase in the critical strain mismatch and the corresponding presence of folds in the nitrogen-modified wrinkled silver film form a suitable plasmonic platform for surface-enhanced Raman spectroscopy(SERS),yielding an enhancement factor of 4.8×105 for detecting *** enhancement is linked to the emergence of electromagnetic hotspots from surface plasmon polariton coupling between the folds/wrinkles,which in turn enables the detection of low concentrations of organics using ***,when strained,the nitrogen-modified wrinkles enhance electrical conductivity by a factor of 12 compared with unmodified ***,the optical properties of the substrate can be tuned by altering the N2 *** simple addition of nonreactive nitrogen to silver sputtering enables simultaneous pDmS hardening and growth of the silver film and together provide a new avenue for tuning wrinkling parameters and enhancing the electrical conductivity of pliable surfaces.

关键词： silver reactive film

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Desulphurization of Hot metal and Ferronickel With Calcium Aluminate Fluxes

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Journal of Iron and Steel Research International 2011年第S2期18卷 74-83页

作者： mcLEAN Alex BARATI mansoor Department of material Science and Engineering University of Toronto Ontario Canada M5S 3E4

Traditionally, fluxes containing calcium fluoride and other additives are used for the treatment of hot metal and molten steel. Recently, magnesium powder or lime-mg mixture is used more popularly in hot metal desulphurization. However, the use of calcium fluoride has been restricted due to environmental concerns, and the supply of magnesium is uncertain for the countries, which are short of magnesium resource. For those reasons, calcium aluminate fluxes are a possible alternative to replace slags containing calcium fluoride or magnesium. Calcium aluminate fluxes can be produced from three different raw materials: (1) high-quality bauxite, (2) residuals from aluminum dross treatment processes and (3) waste products from alumina production. Due to the limited amount and high cost associated with high-quality bauxite, the other two sources are preferred based on both economic and environmental considerations. The objective of this paper is to examine the use of waste slags and by-products from the aluminum industry as potential refining fluxes for the steel industry so that waste disposal from the aluminum industry can be reduced with economical and environmental benefits for both industrial sectors.

关键词： calcium aluminate environmental concern ferronickel hot metal desulphurization

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Effects of carbon content on the microstructure and tensile properties of a low-density steel

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International Journal of minerals,metallurgy and materials 2025年第2期32卷 391-401页

作者： Yongxuan Shang mingyu Fan Shuyong Jiang Zhongwu Zhang Key Laboratory of Superlight materials and Surface Technology Ministry of EducationCollege of Materials Science and Chemical EngineeringHarbin Engineering UniversityHarbin 150001China State Key Laboratory of metal material for marine Equipment and Application Iron&Steel Research Institute of Ansteel Group CorporationAnshan 114009China

Carbon can change the phase components of low-density steels and influence the mechanical *** this study,a new method to control the carbon content and avoid the formation ofδ-ferrite by decarburization treatment was *** microstructural changes and mechanical characteristics with carbon content induced by decarburization were systematically ***-Jaoul(C-J)analysis was employed to examine the work hardening characteristics during the tensile *** decarburization by heat treatments,the carbon content within the austenite phase decreased,while mn and Al were almost unchanged;this made the steel with full austenite transform into the austenite and ferrite dual ***,(Ti,V)C carbides existed in both matrix phase and the mole fraction almost the *** addition,the formation of other carbides *** loss induced a decrease in strength due to the weakening of the carbon solid *** the steel with the single austinite,the deformation mode of austenite was the dislocation planar glide,resulting in the formation of *** the dual-phase steel,the deformation occurred by the dislocation planar glide of austenite first,with the increase in strain,the cross slip of ferrite took place,forming dislocation cells in *** the late stage of deformation,the work hardening of austinite increased rapidly,while that of ferrite increased slightly.

关键词： low-density steels carbon content decarburization strengthening mechanisms work hardening behavior

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Theoretical Investigation of the mechanism of Rh(III)-catalyzed Annulation of 2-Biphenylboronic Acid with Activated Alkene

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Chemical Research in Chinese Universities 2023年第2期39卷 276-282页

作者： LU Nan mIAO Chengxia LAN Xiaozheng College of Chemistry and material Science Shandong Agricultural UniversityTaian271018P.R.China

The mechanism is investigated for Cp^(tBu)Rh(OH)_(2)-catalyzed annulation of 2-biphenylboronic acid with three activated alkenes using m06-2X *** reaction comprises transmetalation via two steps and following C-H activation producing reactive Rh-biphenyl complex with two Rh—Cσ*** the coordination/insertion of alkenes,respective fused or bridged cyclic products are yielded depending on different alkenes accompanied by the release of *** promotion of Cp^(tBu)Rh(OH)_(2) lies in the barrier decrease of transmetalation and C-H activation ready for coordination/insertion ensuring the smooth progress of common rate-limiting reductive *** stereoselective transfer and ring rotation are specific for benzoquinone and *** role of Rh(III)catalyst and release of Rh(I)is supported by multiwfn analysis on frontier molecular orbital(FmO)of specific transiton states(TSs)and mayer bond order(mBO)value of vital bonding,breaking.

关键词： Annulation Activated alkene Transmetalation Coordination/insertion m06-2X functional

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Synthesis and Electrochemical Studies of Carbon-modified LiNipO4 as the Cathode material of Li-ion Batteries

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Chemical Research in Chinese Universities 2015年第1期31卷 117-122页

作者： ZHANG Ying pAN Yue LIU Jia WANG Guiling CAO Dianxue Key Laboratory of Superlight material and Surface Technology of ministry of Education College of Material Science and Chemical Engineering Harbin Engineering University Harbin 150001 P. R. China

Well-crystallized olivine LiNipO4 and carbon-modified LiNipO4（LiNipO4/C） were synthesized by a combined solvothermal and solid state reaction method using water-benzyl alcohol two-phase solvent. The structure and morphology of the prepared LiNipO4 were systematically characterized by powder X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The LiNipO4 particles are up to around 2 μm in diameter while the particle size of LiNipO4/C is about 100-200 nm. At a current rate of 0.05 C（1.00 C=167 mA/g, corresponding to one Li^＋｜ intercalation/deintercalation）, LiNipO4 and LiNipO4/C presented a high initial specific capacity of 157 and 220 mA.h/g, respectively. The capacity of LiNipO4/C is 72% larger than that of LiNipO4 at 0.1 C. The LiNipO4/C cathode exhibits a superior electrochemical performance in comparison with LiNipO4, revealing that carbon modifying is an effective method to improve the ionic diffusion and electronic conductivity of cathode material LiNipO4. Furthermore, lithium ion diffusion coefficients of LiNipO4 and LiNipO4/C are 1.80× 10^-15 and 1.91×10^-14 cm^2/s, respectively, calculated via the data from electrochemical impedance spectra.

关键词： Lithium nickel phosphate Carbon-modifying Cathode material Lithium ion battery Lithium ion diffusion coefficient

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progress in the research and application of coal mining with stowing

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International Journal of mining Science and Technology 2013年第1期23卷 7-12页

作者： Junker martin Witthaus Holger RAG mining solutions gmbh Shamrockring 1 44623 Herne Germany

The development and achievements of modern coal mining with stowing are discussed in this paper. The necessity of developing coal mining with stowing is briefly summarized and internal damage within the strata and external damage on surface induced by longwall working with caving are discussed. Technological features of coal mining with pneumatic stowing in Germany, and fully mechanised coal mining with solid dense stowing in China, are discussed. In German hard coal mining stowing technologies are for technical, infrastructural and economical reasons not applicable. The discussion includes the stowing material transportation system, the stowing machine, and processes at the face. progressiveness and application universality of China's fully mechanised coal mining with solid dense stowing are illustrated through practical examples with different conditions. Obviously, the fully mechanised coal mine with solid dense stowing can be improved by automaion systems. This paper discusses further developmental potential of the technology.

关键词： Coal mining with solid stowing Coal mining with pneumatic stowing Fully mechanised Coal mining with stowing in China and Germany

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Approximants in annealed IQC(Icosahedral Quasicrystal)-DQC(Decagonal Quasicrystal) pseudo-binary alloys

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中国有色金属学会会刊：英文版 2003年第6期13卷 1360-1366页

作者：雷奕 J.m.Dubois m.Calvo-Dahlborg 黑祖昆 p.Weisbecker 董闯 State Key Laboratory for materials modification LSG2m CNRS-UmR7584 Institute of material & Technology

The structure and microstructure of constituent phases in annealed IQC100-xDQCx alloys, made from mixtures of (Al62Cu25.5Fe12.5) icosahedral quasicrystal （IQC） and (Al70Co15Ni15) decagonal quasicrystal （DQC）, were studied by X-ray diffractometry（XRD）, scanning electron microscopy （SEm）, and energy-dispersive X-ray spectroscopy （EDAX）. These constituent phases are mostly approximants: λ, β and τ3. In addition, an Al-Cu-Co DQC phase is observed in (IQC80DQC20) alloy. The nature of these approximants and their relationship with the quasicrystals（QCs） are discussed; and the evolution of these phases is interpreted by the shifting of their e/a-constant lines in the Al-（Cu, Ni）-（Fe, Co） pseudo-ternary phase diagrams.

关键词：二元合金准晶 IQC DQC 近似解退火相图

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Effect of Cooling Rate on morphology and Oxygen permeability of polypropylene

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International Journal of minerals,metallurgy and materials 1999年第3期13卷 219-223页

作者： Wei Tian Raymond T. Whodhams(material Science and Engineering School, University of Science and Technology Beijing, Beijing 100083, China)(Department of Chemical Engineering and Applied Chemistry University of Toronto, Toronto m5S IA4, Canada) material Science and Engineering School University of Science and Technology Beijing Beijing 100083 China Department of Chemical Engineering and Applied Chemistry University of Toronto Toronto Ont. M5S IA4 Canada

The influence of different cooling rates on the morphology and oxygen permeabilityr of polypropylene containing ferrocene has been investigated. The spherulitic crystalline size and structure, which can affect the oxygen permeability are dependent upon the heating temperature, annealing time and cooling rate. The modulus of the composite was measured b}' dynamic mechanical analysis.

关键词： polypropylene oxygen permeability cooling rate

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Effect of External Forced Flow and Boiling Film on Heat Transfer of AISI 4140 Steel Horizontal Rod During Direct Quenching

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Journal of Iron and Steel Research International 2011年第10期18卷 34-41页

作者： A H meysami R Ghasemzadeh S H Seyedein m R Aboutalebi Department of metallurgy and material Engineering Golpayegan University Centre of Excellent for Advanced material and processing School of Metallurgy and Material EngineeringIran University of Science and Technology

The effects of rod falling and moving, external flow field, boiling film and radiation were investigated on fluid flow and heat transfer of AISI 4140 steel horizontal rod during direct quenching by mathematical modeling. The flow field and heat transfer in quenching tank were simulated by computational fluid dynamics （CFD） method considering falling and moving of rods during process. Therefore, modeling of flow field was done by a fixed-mesh method for general moving objects equations, and then, energy equation was solved with a numerical approach so that effeet of boiling film heat flux was considered as a source term in energy equation for solid-liquid boundary. Simulated results were verified by comparing with published and experimental data and there was a good agreement between them. Also, the effects of external forced flow and film boiling were investigated on heat flux output, temperature distribution and heat transfer coefficient of rod. Also simulated results determined optimum quenching time for this process.

关键词： direct quenching AISI 4140 moving object heat transfer modeling

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