jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Philipp Hammer | Matthias Militzer | Vsevolod I. Razumovskiy
Source: Materials (article, 2024-11-20)
Field: Materials Science — Metals and Alloys

Hydrogen Trapping at Fe/Cu Interfaces Copper (Cu) in steel production can be a residual element, causing challenges during steel processing, as well as an alloying element, improving corrosion resistance and providing hardenability by nanosized precipitates. For the transition toward a green economy, increased recycling rates in steel production and alternative energy carriers, such as hydrogen, are of vital importance. As hydrogen is known for its embrittling effect on high-strength steels, this work sought to explore possible mitigation strategies for hydrogen embrittlement (HE) with the help of Cu precipitates. Hydrogen trapping at Cu/Fe interfaces following the complex phase transformations in the Cu precipitation sequence from body-centered cubic (bcc) to the so-called 9R structure to face-centered cubic (fcc) was addressed by a series of systematic density functional theory calculations. In combination with thermodynamic calculations, the pressing question regarding which of the precipitate structures was most desirable for the tackling of HE was alluded to. We found that hydrogen trapping at the Cu/Fe interfaces increased from -0.05 to -0.18 eV following the precipitation sequence. Despite this relatively weak hydrogen trapping, which was in the range of dislocations, we showed through thermodynamic calculations that fcc Cu precipitates could still contribute to lowering the risk of triggering the hydrogen-enhanced localized plasticity (HELP) mechanism of HE. Trapping ; Hydrogen ; Materials science ; Chemistry ; Geography ; Organic chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Nuclear Materials and Properties
Authors: Z.Q. Wang | Constantijn Sanders | Riyadh B. Al-Asady | Agba D. Salman
Source: Process Safety and Environmental Protection (article, 2024-04-07)
Field: Chemistry — Physical and Theoretical Chemistry

Investigation of the homogeneity of particle suspension The homogeneity of particle suspension has attracted more attention in the fields of rehydrating milk beverages. This work focus on size characterization of the floating, sticking (on the wall), suspended and settling particles involving both online and offline sizing techniques. Focused Beam Reflectance Measurement (FBRM) is a powerful online technique that is capable for measuring and analysing chord length distribution (CLD) of the suspended particles in liquid. It has been widely used in terms of monitoring size evolution of crystallization and sedimentation processes. In this work, a new approach that involves FBRM probe to measure the particle size distribution has been developed. The probe is placed at three different height levels in a standard container after one hour of free sedimentation. The results suggest that the finest fraction is dominant at all three heights but the percentage of it decreases with an increase of larger particles when looking at the bottom. Besides, all the floating, sticking and settling particles are collected and analysed, and the particle size distributions (PSDs) are obtained and compared using the offline sizing techniques, such as optical microscope and Camsizer. In the results, the suspended particle is the smallest one followed by the sticking and the floating particles, while the settling particle is the largest. However, for the sticking particles sticking on the wall, a great number of agglomerates is found during the test due to adhesion force, indicating that the size distribution might be overestimated. Based on the results, the target particle size range that can be stably suspended in the model suspension was selected by eliminating the unfavourable fractions. • Particles with high hydrophobicity tend to float on liquid surface. • The finest particles tend to stick to the wall and agglomerate together due to strong adhesion force in liquid. • Size distributions of floating, settling, sticking and suspended particles are systematically compared. • The fraction of lager particles in the suspension increases when the height decrease to the bottom. • Particles in certain size range could stay in liquid for more than 7 days. Settling ; Agglomerate ; Homogeneity (statistics) ; Particle size ; Particle-size distribution ; Materials science ; Sedimentation ; Sizing ; Suspension (topology) ; Coalescence (physics) ; Particle (ecology) ; Mechanics ; Optics ; Mineralogy ; Nanotechnology ; Composite material ; Chemistry ; Physics ; Mathematics ; Thermodynamics ; Statistics Electrostatics and Colloid Interactions ; Microfluidic and Bio-sensing Technologies ; Granular flow and fluidized beds
Authors: S.D. Park | Kang Kim | Sang‐Hee Ko Park
Source: physica status solidi (a) (article, 2024-03-06)
Field: Materials Science — Materials Chemistry

Upside–Down Annealing of Oxide Thin‐Film Transistors and its Analysis Using Hydrogen‐Diffusion Model Hydrogen plays a crucial role in controlling the electrical characteristics of oxide thin‐film transistors (TFTs). The conductivity of the semiconductor can be modulated by controlling the amount of hydrogen in the active layer. In this study, a thermal annealing of the sample in an inverted orientation (referred to as “upside‐down annealing”) is introduced. The impact of this approach on the hydrogen content within the In 2 O 3 active layer is examined through the lens of a hydrogen diffusion model. By time‐of‐flight secondary ion mass spectrometry analysis, a hydrogen diffusion model for the TFT is established, and it is demonstrated that upside–down annealing is an effective method for preventing hydrogen depletion caused by out‐diffusion. A bottom‐gate bottom‐contact TFT is fabricated to analyze electrical characteristics. By employing different post‐thermal annealing methods on the device, it is discovered that the upside–down annealing enhances the device's performance significantly up to mobility of 22.3 cm 2 V −1 s −1 , which surpasses more than twice the mobility achieved with the traditionally oriented, “straight” annealed TFT. Annealing (glass) ; Materials science ; Thin-film transistor ; Oxide ; Hydrogen ; Optoelectronics ; Transistor ; Diffusion ; Nanotechnology ; Chemistry ; Electrical engineering ; Composite material ; Engineering ; Thermodynamics ; Metallurgy ; Physics ZnO doping and properties ; Thin-Film Transistor Technologies ; Transition Metal Oxide Nanomaterials
Authors: Okoche Kelvin Amadi | C. Odih | O. U. Nwachukwu
Source: Journal of Chemical Society of Nigeria (article, 2024-03-20)
Field: Chemistry — Organic Chemistry

KINETICS AND MECHANISM MODELLING OF Pb(II) AND Ni(II) IONS SORPTION FROM AQUEOUS MEDIUM: EVALUATING THE PERFORMANCE OF Curcuma longa RHIZOME IN THE TREATMENT OF WASTE WATER. In this research Curcuma longa Rhizome, an agricultural product, available in large quantity in northern Nigeria, were used as low-cost adsorbent for removal of Pb(II) and Ni(II) ions from aqueous medium. Batch operation was used to study the equilibrium behaviour of Curcuma longa rhizome. The effect of solution pH, and contact time on the adsorbent for the removal of Pb(II) and Ni(II) ions were evaluated. To study the adsorption kinetics of Pb(II) and Ni(II) ions onto Curcuma longa Rhizome, pseudo-first-order, pseudo-second-order as well as three diffusion models: intraparticle diffusion model (Weber and Morris model), film diffusion model (McKay model) and liquid film Models were used. The sorption kinetics can be described well by the pseudo-second-order model due to the closeness between the qexp ( 49.26 mg/g) and qcal (52.63 mg/g) for Pb(II) and qexp (57.60) and qcal (55.56 mg/g) for Ni(II) ions. Moreover, the rate limiting step are liquid film and intraparticle diffusion controlled. In addition, the results suggest that Curcuma longa Rhizomes are very effective adsorbent for the removal of Pb(II) and Ni(II) ions from aqueous medium. This will serve as an indicator to consider in the design for waste water treatment plant for heavy metal detoxification using Curcuma longa Rhizome. Curcuma ; Sorption ; Rhizome ; Aqueous solution ; Kinetics ; Mechanism (biology) ; Chemistry ; Aqueous medium ; Nuclear chemistry ; Traditional medicine ; Organic chemistry ; Medicine ; Adsorption ; Physics Synthesis of Tetrazole Derivatives ; Adsorption and biosorption for pollutant removal
Authors: Armel Judice Ntsokongo | Narcisse Batangouna | Dieudonné Ampini
Source: Far East Journal of Dynamical Systems (article, 2024-10-17)
Field: Materials Science — Materials Chemistry

Far East Journal of Dynamical Systems Our aim in this paper is to study the asymptotic behavior, in terms of finite-dimensional attractors, of the sixth-order Cahn-Hilliard system with temperature, namely, in , subject to the Dirichlet boundary conditions (for simplicity): and the initial conditions In this context, is the order parameter, is the relative temperature (defined as , where is the absolute temperature and is the equilibrium melting temperature), is the domain occupied by the system (we assume here that it is a smooth and bounded domain ), and is the derivative of a double-well potential (a typical choice of the potential is , hence the usual cubic nonlinear term This system is based on a modification of the Ginzburg-Landau free energy proposed in [1] (see also [9]). In particular, the free energy contains an additional term called Willmore regularization. We prove the existence, uniqueness and regularity of solutions, as well as the existence of the global attractor. Order (exchange) ; Mathematics ; Economics Solidification and crystal growth phenomena ; Differential Equations and Numerical Methods
Authors: Sabyasachi Chatterjee | Qianran Yu | Li Yang | Kenneth J. Roche | Jaime Marian | Giacomo Po
Source: Journal of Nuclear Materials (article, 2024-11-19)
Field: Materials Science — Materials Chemistry

A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity Plasticity ; Tungsten ; Deformation (meteorology) ; Irradiation ; Coupling (piping) ; Dynamics (music) ; Cluster (spacecraft) ; Materials science ; Neutron ; Nuclear physics ; Physics ; Composite material ; Metallurgy ; Computer science Nuclear Materials and Properties ; Fusion materials and technologies ; Ion-surface interactions and analysis
Authors: Chaker Briki | Maha M. Almoneef | Abdelhakim Settar | Mohamed Mbarek | Abdelmajid Jemni
Source: Heliyon (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

Experimental and numerical study of temperature evolution and hydrogen desorption process on an amorphous alloy Mg50Ni50 In the present study, we explored the temperature evolution and hydrogen desorption properties of the Mg<sub>50</sub>Ni<sub>50</sub> alloy through both numerical simulation and experimental analyses. Desorption kinetics characterization was carried out using the volumetric method, specifically employing a Sievert's-type apparatus to investigate solid-gas reactions. The experiments covered a temperature range from 313 K to 353 K, with an initial hydrogen pressure of 12 bar. Simultaneously, a mathematical approach was employed to numerically investigate the temperature evolution within the hydride bed. Using COMSOL Multiphysics as a simulator, a numerical simulation was conducted based on experimental data. The study examined the impact of cooling temperature on hydride temperature evolution. Results revealed that hydrogen desorption kinetics of the amorphous Mg<sub>50</sub>Ni<sub>50</sub> alloy are more significant compared to those of Mg<sub>2</sub>Ni compounds. Moreover, the effect of the warming temperature on the equilibrium pressure can also be observed in the hydrogen desorption isotherm curves. The experimental study of the Mg<sub>50</sub>Ni<sub>50</sub> alloy provided activation energy data, along with determination of hydride formation enthalpy and entropy. On the other hand, we showed that the hydride temperature is maximum at the hydride-hydrogen interface within the hydride center. Desorption ; Hydride ; Thermodynamics ; Hydrogen ; Materials science ; Hydrogen storage ; Enthalpy ; Multiphysics ; Alloy ; Atmospheric temperature range ; Chemistry ; Physical chemistry ; Metallurgy ; Finite element method ; Physics ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: L. Ferry | François Virot | Y. Ferro | M. Barrachin
Source: Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms (article, 2024-01-31)
Field: Materials Science — Materials Chemistry

Energy landscape of hydrogen in the vicinity of monovacancy in beryllium The present work is devoted to fill the lack of data related to the hydrogen behavior in the vicinity of monovacancy in the hexagonal compact structure of beryllium. These data are of importance to feed coupled reaction–diffusion models dedicated to the simulation of hydrogen behavior in beryllium in order to analyze its thermal release as function of concentration and temperature. This work aims to evaluate the trapping and detrapping energies for several pathways surrounding a vacancy as well as the impact of multiple trapping of hydrogen on these data. In addition, the data to compute the detrapping rates for a single hydrogen are given. The determination of the energy landscape in the vicinity of the monovacancy has shown that the trapping energy varies from 0.39 eV (equal to the activation energy for diffusion in non-defective bulk) down to 0.12 eV while the activation energy for detrapping mechanism rises to 1.08 eV up to 1.48 eV. The lowest detrapping energy, 0.86 eV, is obtained from hydrogen filled vacancy whereas the multi-trapping does not significantly affect the trapping energy. Beryllium ; Trapping ; Hydrogen ; Vacancy defect ; Activation energy ; Diffusion ; Work (physics) ; Materials science ; Atomic physics ; Chemistry ; Chemical physics ; Thermodynamics ; Physics ; Nuclear physics ; Physical chemistry ; Crystallography Hydrogen Storage and Materials ; Fusion materials and technologies ; Nuclear Materials and Properties
Authors: Аrtem L. Kozlovskiy | Dmitriy I. Shlimas | Daryn B. Borgekov | Maxim V. Zdorovets
Source: Ceramics (article, 2024-01-08)
Field: Materials Science — Materials Chemistry

Study of the Resistance of Lithium-Containing Ceramics to Helium Swelling The paper presents the results of studies of the resistance of lithium ceramics to helium swelling during its accumulation in the structure of the near-surface layer, and the identification of the three types of lithium ceramics most resistant to radiation degradation: Li4SiO4, Li2TiO3, and Li2ZrO3. The simulation of helium swelling under high-dose irradiation was carried out by irradiation with He2+ ions with fluences of 1 × 1016 ion/cm2–5 × 1017 ion/cm2, which allows for simulating the implanted helium accumulation with a high concentration in the damaged surface layer (about 500 nm thick). The samples were irradiated at a temperature of 1000 K, the choice of which was determined by the possibility of simulating radiation damage as close as possible to real operating conditions. Such accumulation can result in the formation of gas-filled bubbles. Through the application of X-ray phase analysis, indentation testing, and thermophysical parameter assessments, it was ascertained that among the three ceramic types, Li4SiO4 ceramics exhibit the highest resistance to helium-induced swelling. These ceramics experienced less significant alterations in their properties compared to the other two types. An analysis of the correlation between the structural and strength parameters of lithium-containing ceramics revealed that the most significant changes occur when the volumetric swelling of the crystal lattice becomes the dominant factor in structural alterations. This phenomenon is manifested as an accelerated degradation of strength characteristics, exceeding 10%. At the same time, analysis of these alterations in the stability of thermophysical parameters to the accumulation of structural distortions revealed that, regardless of the type of ceramics, the degradation of thermophysical properties is most pronounced under high-dose irradiation (above 1017 ion/cm2). Swelling ; Materials science ; Ceramic ; Irradiation ; Helium ; Lithium (medication) ; Composite material ; Radiation resistance ; Ion ; Radiation damage ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Nuclear physics Nuclear materials and radiation effects ; Fusion materials and technologies ; Advanced ceramic materials synthesis
Authors: Linfeng Zhang | Kazuhiro Matsugi | Zhefeng Xu | Yongbum Choi | Kenjiro Sugio | Yusuke Ochi
Source: MATERIALS TRANSACTIONS (article, 2024-05-23)
Field: Materials Science — Materials Chemistry

Processing-Microstructure-Property Relationship in Governing High Strength-High Ductility Combination in Fe-4Mn-4Ni-3Al-0.1C Steel Breaking trade-off relationship between strength and ductility in steels has been a perpetual topic, since researchers have been pursuing more energy and resource-efficient manner to use steels. In this study, rolling, tempering and inter-critical annealing were innovatively combined to obtain high strength- high ductility combination in Fe-4Mn-4Ni-3Al-0.1C steel. The process referred as multi-step inter-critical annealing (MIA) was designed to accomplish the following objectives: (a) a stretched lamellar-shaped grain structure resulting from rolling at non-recrystallization region of austenite, (b) Mn/C-heterogeneous austenite inherited from carbides formed during tempering. Therein, Mn/C-depleted austenite areas originated from ferrite; meanwhile, Mn/C-enriched austenite areas originated from the carbide dissolution, (c) transformation hardening of Mn/C-depleted austenite area during cooling in the inter-critical annealing, (d) stress relaxation of Mn-enriched austenite area retained as retained austenite at room temperature. The specimen achieved excellent mechanical response through the optimized MIA process (tempering at 400 °C for 3 hours, then inter-critical annealing at 765 °C for 40 minutes). The obtained microstructure was composed of alternating lamellae of bainite and a special annealed martensite on microscale, with the latter consisting of secondary martensite and retained austenite films on nanoscale. The yield strength and total elongation of steel were increased from 858 MPa and 12% in direct inter-critical annealing process to 1011 MPa and 32% in MIA respectively. The modified Crussard-Jaoul analyses were used to evaluate the deformation behavior of the steels. Due to lots of bainite formation, a relatively high initial strain hardening exponent (0.72 m-1) was observed for the DIA steels. While lower initial strain hardening rate (0.32 m-1) and more stages of work hardening because of increasing stable austenite and secondary martensite in the MIA steels ensured the excellent strength–ductility combinations. Materials science ; Microstructure ; Ductility (Earth science) ; Metallurgy ; Materials processing ; Property (philosophy) ; Composite material ; Process engineering ; Engineering Metal Alloys Wear and Properties ; Microstructure and Mechanical Properties of Steels ; Metallurgy and Material Forming
Authors: Dominik Keller | Konrad Wegener
Source: Journal of Manufacturing and Materials Processing (article, 2024-04-28)
Field: Materials Science — Materials Chemistry

Reducing Oxidation during Direct Metal Deposition Process: Effects on Ti6Al4V Microstructure and Mechanical Properties The production of materials with a high affinity for oxidation using the direct metal deposition (DMD) process requires an extended process examination that goes beyond the usual, purely energetic consideration, with the aim of providing sufficient energy to melt the substrate and the powder material supplied. This is because the DMD process does not allow any conclusions to be drawn as to whether it and its respective selected parameters result in an oxidation critical process. To assess this, a superposition of the temperature field with the existing spatial oxygen concentration is required. This work uses this approach to develop an oxidation model that reduces oxidation during the DMD process. In addition to the numerical model, an analytical model is derived, with which the temperature of a material element can be calculated analytically and the resulting boundary oxygen concentration calculated using Fick’s 2nd law. The model also takes into account two-stage oxidation kinetics for Ti alloys. The effect of too high a travel speed (with the same specific energy of the other experiments) is shown visually in the numerical calculation of the temperature field. However, if the process model is taken into account, the components do fulfil the specified requirements. Finally, the effect of oxidation on the microstructure, microhardness, ultimate strength, yield strength and elongation at failure of Ti6Al4V structures produced using DMD is also investigated, and further supports our conclusions regarding the effectiveness of the proposed model. Microstructure ; Materials science ; Deposition (geology) ; Titanium alloy ; Metal ; Metallurgy ; Composite material ; Alloy ; Geology Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes ; Metal and Thin Film Mechanics
Authors: Gatien Bacchetta | Sorana Luca | C. Rado | Frederico Orlandini Keller | J.P. Garandet
Source: Advanced Engineering Materials (article, 2024-02-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward the Improvement of the Short‐Loop Recycling of Dy‐Rich Nd–Fe–B Permanent Magnets: Experimental and Numerical Approaches The method of short‐loop recycling of Nd–Fe–B magnets is implemented, with end‐of‐life (EoL) magnets used as a source of heavy rare earth (HRE). Partially recycled magnets are fabricated by co‐sintering HRE‐free powders obtained from strip casted alloys, blended with HRE‐rich powders obtained from EoL magnets. The impact of several process parameters (blending ratio, sintering cycle, and HRE‐rich recycled particle sizes) on the microstructure and magnetic properties is discussed. A coercivity gain up to 160 kA m −1 wt% −1 of Dy with respect to the HRE‐free magnets is reported, even though impurities are incorporated. Microstructural characterizations show a heterogeneous Dy localization in core–shell/anticore–shell structures, and thus a nonoptimal use of HRE. The experimental results are compared with finite element simulations of the Dy diffusion transport performed using existing data of bulk Dy diffusion coefficients. The simulation model consists of a network of square grains separated by a liquid phase, whose fraction is based on the ternary Nd–Fe–B phase diagram. Results show similarities with the observed microstructures, and point to the interest of reducing the Dy‐rich particle size with respect to the main powder. This study provides new insights into the Dy transport mechanisms at stake in an efficient short‐loop recycling of HRE. Materials science ; Magnet ; Loop (graph theory) ; Neodymium magnet ; Nuclear engineering ; Mechanical engineering ; Metallurgy ; Engineering Magnetic Properties of Alloys ; Hydrogen Storage and Materials ; Rare-earth and actinide compounds
Authors: K. Srisha | L. Ravindranath | G. Ramesh | D. Praveena | Sunil Kumar | Danikonda. Suresh Kumar | S. Muthu | G. Ramana Rao
Source: Research Square (preprint, 2024-01-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum Chemical Investigation of (E)-2-(2-hydroxy-5- methoxybenzylidene)hydrazinecarbothioamide and its N-methyl Variant by Using DFT Methods Quantum chemical ; Chemistry ; Physics ; Computational chemistry ; Organic chemistry ; Molecule Nonlinear Optical Materials Research ; Free Radicals and Antioxidants ; Synthesis and biological activity