First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change
Not Available
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
SEARCH · Engineering Papers
Results for “surface mechanics”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Nanoscale serration characteristics of additively manufactured superalloys
Structural elements made of nickel-based superalloys usually operate at high temperatures. Many surface failure mechanisms such as creep, fatigue, fretting fatigue, corrosion, and stress corrosion cracking start from the surface. Thus, studying the surface mechanical properties and deformation behavior of materials is vital in order to draw a correlation between the surface properties and failures. Herein, a nanoindentation technique was implemented to characterize surface properties of a widely used additively manufactured (AM) superalloy, i.e., Inconel 625. The specimens were tested in a range of temperatures in a vacuum chamber. Serrated plastic flow characterized by pop-in events during nanoindentation, known as Portevin-Le Chatelier (PLC) effect, was observed in all three tested elevated temperatures. This phenomenon depicts itself as bursts of plasticity in the loading section of the load-displacement curves. These bursts were studied comprehensively to explore incipient plasticity. Hertzian contact mechanics were implemented to extract the maximum shear stress beneath the indenter from the pop-in loads. The results show that the initial pop-in load increases as the temperature increases. The average initial pop-in load increases by almost four times from 300 °C to 650 °C. This was attributed to the formation of strengthening precipitates. The average size of the serrations and the magnitude of dislocation nucleation increase from 300 °C to 500 °C and decrease from 500 °C to 650 °C. Finally, the serrations are attributed to the dislocation generation and movement as well as their interaction with the solute atoms and precipitates.
36 MATERIALS SCIENCE↗
Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport
MXenes combine rich surface chemistry, mechanical strength, and high conductivity for a multitude of emerging applications. Predictive modeling supports accelerated materials designs and has been limited by the absence of validated and transferable force fields. Here, we introduce an interpretable, reactive INTERFACE force field (IFF and IFF-R) for Ti 3 C 2 T x MXenes that is trained based on chemical knowledge and achieves quantitative agreement with experiments across lattice parameters (<0.5%), density (<0.2%), liquid contact angles, Raman spectra, and the in-plane elastic modulus (∼320 GPa). The models cover surface terminations from hydroxyl (−OH) to fluorine (−F) groups and are extensible to other chemistries. We introduce pH-resolved surface chemistry and identify dopamine adsorption mechanisms at MXene–aqueous interfaces supported by QCM-D and UV–Vis experiments. The data reveal coplanar and perpendicular binding modes and concentration-dependent multilayer assembly. We predict previously inaccessible properties, including termination-dependent cleavage energies, interlayer shear moduli and dynamic shear failure, nanoindentation and brittle fracture, anisotropic in-plane and out-of-plane thermal conductivities, including the role of defects. Agreement with available experimental data is consistently close and exceeds DFT accuracy across the benchmark properties examined. The IFF/IFF-R model is compatible with CHARMM, AMBER, OPLS, and CVFF force fields for simulations of MXenes with diverse surface terminations, electrolyte interfaces, biointerfaces, and polymer composites without additional parameters. Parameter sets, 3D models, and analysis scripts are provided for community use. The validated, reactive, and transferable IFF framework facilitates predictive design of MXene-based films, membranes, sensing interfaces, and composites.
MXene↗
Thermal Chemistry of Nickel Diketonate Atomic Layer Deposition (ALD) Precursors on Tantalum and Silicon Oxide Surfaces
The mechanism of the thermal conversion of both bis(2,2,6,6-tetramethyl-3,5-heptanedionato)nickel(II) (Ni(TMHD) 2 ) and the protonated ligand (TMHD-H) adsorbed on TaO x and SiO 2 /TaO x surfaces was characterized under ultrahigh vacuum (UHV) by a combination of temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS) experiments. In this work, A stepwise decomposition was observed with Ni(TMHD) 2 encompassing at least four different stages: (1) a ligand loss, to release TMHD-H; (2) a surprising ligand fractioning via the scission of an inner C–C bond within the central β-diketonate moiety to produce an aldehyde (pivaldehyde) and a ketone (pinacolone); (3) further ligand splitting following a more extensive cracking to yield an olefin (from dehydrogenation of the terminal tert-butyl group), carbon monoxide, and adsorbed methylene groups; and finally, (4) the loss of one oxygen atom from the remaining ligands to produce the corresponding enone. As these conversions take place, the Ni ion is reduced, first to a partially oxidized intermediate, as the first ligand is removed, and then to its metallic state as the remaining organic fragments migrate to the surface. A similar sequence was seen on both surfaces, but with the transitions taking place at higher temperatures on SiO 2 . The implications of these results to the surface chemistry of other ALD precursors and to the design of ALD processes are discussed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sapphire advanced mitigation process: wet etch to expose sub-surface damage and increase laser damage resistance and mechanical strength
In this study, a novel, to the best of our knowledge, method of wet chemical etching of sapphire workpieces (such as optics, wafers, windows, and cones), called the sapphire advanced mitigation process (or sapphire AMP), has been developed that exposes sub-surface mechanical damage created during the optical fabrication process and significantly enhances the surface laser damage resistance (> 2×) and mechanical strength (up to ~ 2.6×). Sapphire AMP involves first treating the workpiece with a mixture of sulfuric and phosphoric acid ([H 2 SO 4 ]:[H 3 PO 4 ]= 1 : 3) at 220°C, followed with phosphoric acid at 160°C, then with sodium hydroxide base (NaOH) and surfactant at 40°C, and finally with a high-pressure deionized water spray rinse. Sapphire AMP has been demonstrated on both A- and C-plane sapphire workpieces. The mechanism of this etch process involves the reaction of the sapphire (Al 2 O 3 ) surface with sulfuric acid (H 2 SO 4 ) forming aluminum sulfate [Al2(SO4)3], which has low solubility. The high phosphoric acid content in the first and second steps of sapphire AMP results in the efficient conversion of Al 2 (SO 4 ) 3 to aluminum phosphate (AlPO 4 ), which is very soluble, greatly reducing reaction product redeposition on the workpiece surface. Sapphire AMP is shown to expose sub-surface mechanical damage on the sapphire surface created during the grinding and polishing processes, whose etched morphology has either isotropic or anisotropic evolution depending on the nature of the initial surface damage. Sapphire AMP was also designed to remove the key known surface, laser absorbing precursors (namely, foreign chemical impurities, the fracture surface layer of preexisting sub-surface damage, and reaction product or foreign species redeposition or precipitation). Static and sliding indention induced surface microfractures on sapphire are shown after sapphire AMP to have a significant decrease in the fast photoluminescence intensity (a known metric for measuring the degree of laser damaging absorbing precursors). In addition, the onset of laser damage (at 351 nm 3 ns) on sapphire AMP treated workpieces was shown to increase in fluence from ~ 4 to >9.5J/cm 2 . Finally, biaxial ball-on-ring mechanical tests on sapphire disks showed an increase in the failure stress from 340 MPa (with pre-existing 28 µm flaws) to ~ 900MPa after sapphire AMP, which is attributed to the blunting of the surface microfractures.
36 MATERIALS SCIENCE↗
Effect of 3D-printed surface textures on wear mechanism in 3-body abrasion of soil
This study systematically investigates the enhancement of wear resistance in 3D printed surface textures through both experimental and theoretical approaches. Three distinct surface morphologies (Smooth Surface, Surface with uniformly distributed Pits, and Surface with uniformly distributed Bumps) were fabricated using High-Impact Polystyrene, where the meso-scale textures were precisely controlled through the 3D printing process. Wear behavior was evaluated using a 3-body wear tester in an abrasive particle environment, analyzing the influence of surface textures under various operating conditions. Systematic wear tests revealed that optimally designed surface textures achieved a remarkable 77 % reduction in wear compared to the worst-performing sample. The wear mechanisms were comprehensively characterized through weight loss measurements, Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS) analyses, elucidating the surface morphology changes and their interaction with wear particles. Notably, the study identified how the geometric characteristics of surface textures influence the movement of wear particles and the distribution of contact stresses. Discrete element method simulations corroborated the experimental findings, providing theoretical validation for the enhanced wear resistance of the optimal structure. The high correlation between simulated wear patterns and experimental results validates the reliability of the proposed design methodology. In conclusion, these results demonstrate that 3D printed surface texturing offers a cost-effective and scalable approach to significantly improve wear resistance in engineering applications, presenting a practical alternative to conventional, high-cost surface engineering methods.
3-body abrasion↗
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations
Chemical conversions in catalytic partial oxidation processes of light hydrocarbons are responsible for the production of numerous industrial chemicals, plastics, and intermediates. These processes are relatively expensive to perform, and are typically operated at high thermodynamic inefficiency, so the development of novel, highly efficient catalysts would prove to be very cost effective. Herein, our study focused on surface catalytic mechanisms of the ethylene oxide (EO) formation process. Periodic plane-wave Density Functional Theory (DFT) methods were used to analyze related reaction mechanisms on the Ag(111) surface facet with low coverage. Energetic changes of related species and pathways were calculated. Key surface species are identified to suggest the factors for the observed selectivity during EO formation. Our results are consistent with previous kinetic modeling efforts in the literature which did not employ DFT analysis. Lastly, our study demonstrates how fundamental theoretical investigations and multi-scale modeling techniques are currently impacting the advancement of rational catalyst design and microkinetic modeling techniques in the light hydrocarbon processing industry.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Elevated temperature mechanical properties of Inconel 617 surface oxide using nanoindentation
Inconel 617 is a principal candidate material for helium gas cooled very-high-temperature reactors with outlet temperatures of 700–950 °C. Recent findings showed that this alloy develops unique surface oxide layers especially at high temperature (HT) helium environment with distinctive wear, friction and contact properties. This study investigates the elevated temperature mechanical properties of Inconel 617 top surface layers aged in HT helium environment. Nanoindentation technique is used to obtain load-displacement graphs of the alloy top surface oxide in temperatures ranging from 25 °C up to 600 °C. In addition, using finite element analysis along with an iterative regression technique, a semi-numerical method is developed to further measure and quantify the material parameters and, in particular, time-independent and creep characteristics of the oxide. Although Young's modulus of the oxide is found to be relatively close to the bulk for the tested temperatures, the yield strength and hardness, in comparison to the bulk material, increase significantly as the material is oxidized after aging. The oxide exhibits significant softening as the temperature increases to 600 °C. Unlike the bulk material, diffusion through the grains is found to be the dominant creep mechanism for the oxide. Considerable difference between the mechanical properties of the oxide and the bulk material shows the need for accurate measurements of near surface mechanical properties, if reliable predictive contact and tribological models are sought at elevated temperatures.
36 MATERIALS SCIENCE↗
Operando Unveiling of Hydrogen Spillover Mechanisms on Tungsten Oxide Surfaces
Hydrogen spillover is an important process in catalytic hydrogenation reactions, facilitating H 2 activation and modulating surface chemistry of reducible oxide catalysts. This study focuses on the operando unveiling of platinum-induced hydrogen spillover on monoclinic tungsten trioxide (γ-WO 3 ), employing ambient pressure X-ray photoelectron spectroscopy, density functional theory calculations and microkinetic modeling to investigate the dynamic evolution of surface states at varied temperatures. At room temperature, hydrogen spillover results in the formation of W 5+ and hydrogen intermediates (hydroxyl species and adsorbed water), facilitated by Pt metal clusters. With increasing temperature, water desorption, reverse hydrogen spillover and surface-to-bulk diffusion of hydrogen atoms compete with each other, leading initially to reoxidation and then further reduction of W atoms in the near-surface. The combined experimental results and simulations provide a comprehensive understanding of the mechanisms underlying hydrogen interaction with reducible metal oxides, lending insights of relevance to the design of enhanced hydrogenation catalysts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Deciphering Dynamic Structural and Mechanistic Complexity in Cu/CeO2/ZSM-5 Catalysts for the Reverse Water-Gas Shift Reaction
Explore the source record for details and available documents.
99 GENERAL AND MISCELLANEOUS↗
Surface functionality and formation mechanisms of carbon and graphene quantum dots
Graphene quantum dots (GQDs) and Carbon dots (C-dots) have been widely studied in recent years due to their structural and optoelectrical properties. These properties have prompted the exploration of the role of these carbon-based materials in many potential applications. This includes solar cells, photodetectors, bioimaging, sensors, batteries and drug delivery. These properties and applications of GQDs and C-dots are highly dependent on their size, shape and surface functionality. In this work, GQDs and C-dots mixtures have been synthesized by an inexpensive wet chemical method by varying the synthesis temperature from 85°, 100° to 115 °C. The surface functionalities of the synthesized carbon-based materials were investigated by several analytical methods. We discovered a higher degree of oxidation at higher temperatures. The mechanism of formation of different sized GQDs and C-dots with different functionalities have been explained with the help of XPS and NEXAFS analysis. The influence of size and surface functionalities on the optical properties of these nanomaterials is analyzed by UV–Vis and PL spectroscopic techniques. Furthermore, this study demonstrates that physicochemical properties of GQDs and C-dots can be controlled by changing the synthesis temperature.
36 MATERIALS SCIENCE↗
From thermal catalysis to plasma catalysis: a review of surface processes and their characterizations
The use of atmospheric pressure plasma to enhance catalytic chemical reactions involves complex surface processes induced by the interactions of plasma-generated fluxes with catalyst surfaces. Industrial implementation of plasma catalysis necessitates optimizing the design and realization of plasma catalytic reactors that enable chemical reactions that are superior to conventional thermal catalysis approaches. This requires the fundamental understanding of essential plasma-surface interaction mechanisms of plasma catalysis from the aspect of experimental investigation and theoretical analysis or computational modeling. In addition, experimental results are essential to validate the relative theoretical models and hypotheses of plasma catalysis that was rarely understood so far, compared to conventional thermal catalysis. This overview focuses on two important application areas, nitrogen fixation and methane reforming, and presents a comparison of important aspects of the state of knowledge of these applications when performed using either plasma-catalysis or conventional thermal catalysis. We discuss the potential advantage of plasma catalysis over thermal catalysis from the aspects of plasma induced synergistic effect and in situ catalyst regeneration. In-situ/operando surface characterization of catalysts in plasma catalytic reactors is a significant challenge since the high pressure of realistic plasma catalysis systems preclude the application of many standard surface characterization techniques that operate in a low-pressure environment. Here, we present a review of the status of experimental approaches to probe gas-surface interaction mechanisms of plasma catalysis, including an appraisal of demonstrated approaches for integrating surface diagnostic tools into plasma catalytic reactors.
54 ENVIRONMENTAL SCIENCES↗
Hydrogen bond–induced aqueous-phase surface modification of nanocellulose and its mechanically strong composites
Aqueous-phase surface modification of nanocellulose is desirable because nanocellulose is generally produced via water-based fibrillation. In this study, a hydrogen bond–induced surface modification of cellulose nanofibrils (CNFs) in water was developed. Tannic acid and polyvinylpyrrolidone were chosen to modify the CNFs because of their strong capacity for hydrogen bond formation. By tuning the hydrogen bond formation between CNFs, tannic acid, and polyvinylpyrrolidone, CNFs with different surface hydrophilicity were achieved. Additionally, the modified CNFs can assemble into strong and tough composites owing to the hydrogen bond network in the system. Modified CNFs demonstrated 76% higher tensile strength and 100% higher toughness than those of unmodified CNFs, reaching 162 MPa and 12.7 MJ/m 3 , respectively. This study provides a new water-based modification strategy for the nanocellulose, leading the way toward producing strong nanocellulose composites via noncovalent interaction.
36 MATERIALS SCIENCE↗
Surface impacts and associated mechanisms of a moisture intrusion into the Arctic observed in mid-April 2020 during MOSAiC
Distinct events of warm and moist air intrusions (WAIs) from mid-latitudes have pronounced impacts on the Arctic climate system. We present a detailed analysis of a record-breaking WAI observed during the MOSAiC expedition in mid-April 2020. By combining Eulerian with Lagrangian frameworks and using simulations across different scales, we investigate aspects of air mass transformations via cloud processes and quantify related surface impacts. The WAI is characterized by two distinct pathways, Siberian and Atlantic. A moist static energy transport across the Arctic Circle above the climatological 90th percentile is found. Observations at research vessel Polarstern show a transition from radiatively clear to cloudy state with significant precipitation and a positive surface energy balance (SEB), i.e., surface warming. WAI air parcels reach Polarstern first near the tropopause, and only 1–2 days later at lower altitudes. In the 5 days prior to the event, latent heat release during cloud formation triggers maximum diabatic heating rates in excess of 20 K d -1 . For some poleward drifting air parcels, this facilitates strong ascent by up to 9 km. Based on model experiments, we explore the role of two key cloud-determining factors. First, we test the role moisture availability by reducing lateral moisture inflow during the WAI by 30%. This does not significantly affect the liquid water path, and therefore the SEB, in the central Arctic. The cause are counteracting mechanisms of cloud formation and precipitation along the trajectory. Second, we test the impact of increasing Cloud Condensation Nuclei concentrations from 10 to 1,000 cm -3 (pristine Arctic to highly polluted), which enhances cloud water content. Resulting stronger longwave cooling at cloud top makes entrainment more efficient and deepens the atmospheric boundary layer. Finally, we show the strongly positive effect of the WAI on the SEB. This is mainly driven by turbulent heat fluxes over the ocean, but radiation over sea ice. The WAI also contributes a large fraction to precipitation in the Arctic, reaching 30% of total precipitation in a 9-day period at the MOSAiC site. However, measured precipitation varies substantially between different platforms. Therefore, estimates of total precipitation are subject to considerable observational uncertainty.
54 ENVIRONMENTAL SCIENCES↗
Water-induced surface ordering facilitating the microcutting of ductile metals
Metal cutting is a crucial process in modern manufacturing. Enhancing the machinability of metals can significantly improve their production efficiency and surface integrity. Coating surface-active media (SAM) on the free surface of the metals before cutting is an easy method to improve machinability, which usually pertains to the category of the renowned Rehbinder effect. However, the existing SAM is usually hazardous and complex materials. Besides, the effect of SAM on the local structure of the metal surface remains unclear. In this study, water is employed as a simple yet often overlooked SAM in the microcutting of copper. Using water as SAM also allows the employment of X-ray absorption fine structure spectroscopy (XAFS) to study the local structure of copper with and without water coating. Results show that water coating on the free surface of copper can significantly reduce the cutting force and chip thickness, and improve the surface finish. Interestingly, removing the water coating enables the recovery of the cutting force, demonstrating a reversible effect. Based on the XAFS results and molecular dynamics simulation, a water-induced surface ordering mechanism is proposed to explain the findings from the microcutting experiments. This mechanism suggests that water molecules can induce surface ordering in copper, resulting in reduced surface energy and fracture toughness of copper, thus enhancing machinability. In conclusion, this work provides valuable insights into the comprehension of the Rehbinder effect and shows that picometer-scale modifications of the surface atom arrangement can considerably alter the deformation mode of metals, paving the way for the development of new manufacturing processes.
36 MATERIALS SCIENCE↗
Evaporation of a Reactive Nanofluid Sessile Drop: Capturing Rapid Emergence of Surface Crystals with In Situ Synchrotron X-ray Diffraction
Mechanisms for surface pattern formation from evaporation of a reactive nanofluid sessile drop are not well understood. In contrast to the coffee-ring effect from inert particles, rapid chemical and morphological transformation of reactive nanoparticles upon rapid evaporative drying are challenging to probe experimentally. Here, using grazing-incidence X-ray surface scattering, the nanostructure of nascent surface patterns has been probed as a ZnO nanofluid sessile drop rapidly dries. The high temporal resolution enabled by the high flux of synchrotron X-rays allows the observation of the emergence of Zn(OH) 2 surface crystals from the onset of evaporation and their rapid evolution into the final residual surface pattern, via transient layered complexes evident from the temporary appearance of X-ray diffraction peaks preceding Zn(OH) 2 formation. The results offer mechanistic insights of morphogenesis of surface patterns from evaporation-induced self-assembly and self-organization of reactive nanofluids, previously untenable using other experimental methods.
36 MATERIALS SCIENCE↗
Novel solid-infused durable nonwetting surfaces for sustained condensation heat transfer enhancement
Here, in this article, we report novel nonwetting solid-infused surfaces that are easily fabricated using industrially widely adopted methods such as chemical etching or electrodeposition and exhibit sustained dropwise condensation performance durably than superhydrophobic and lubricant-infused surfaces. Solid-infused surfaces demonstrate fourfold larger condensation heat transfer coefficient and 25% better condensation effectiveness when compared to superhydrophobic surface and conventional filmwise condensation. Although the condensation heat transfer coefficient of lubricant-infused surface initially matches that of solid-infused surface, it is shown through durability studies that the wettability characteristic that underpins the performance of lubricant-infused surfaces degrades quickly with time as the lubricant depletes and lubricant-infused surface transitions to superhydrophobic surface. Solid-infused surface, on the other hand, retains its steadfast superior dropwise condensation effectiveness in the long run, overcoming the challenges of droplet pinning, surface inundation, cloaking, and lubricant depletion that eventually deteriorate condensation on conventional nonwetting superhydrophobic and lubricant-infused surfaces.
42 ENGINEERING↗