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At least 1,675 records · Page 93

Density estimation techniques for multiscale coupling of kinetic models of the plasma material interface

In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first surface layers of a material wall. In particular, we handle the general problem of interfacing a continuum multi-species Vlasov-Poisson-BGK plasma model to discrete surface erosion models. The continuum model solves for the energy-angle distributions of the particles striking the surface, which are then driving the surface response. A modification to the classical Binary-Collision Approximation (BCA) method is here utilized as a prototype discrete model of the surface, to provide boundary conditions and impurity distributions representative of the material behavior during plasma irradiation. The numerical tests revealed the superior convergence properties of Gaussian Mixture Models over Kernel Density Estimation methods, with Gaussian Mixtures and Epanechnikov-KDEs both being up to two orders of magnitude faster than Gaussian-KDEs. The methodology here presented allows a self-consistent treatment of the plasma-material interface in magnetic fusion devices, including both the near-surface plasma (plasma sheath and presheath) in magnetized conditions, and surface effects such as sputtering, back-scattering, and ion implantation. The same coupling techniques can also be utilized for other discrete material models such as Molecular Dynamics.

42 ENGINEERING↗

A conservative, interface-resolved, compressible framework for the modeling and simulation of liquid/gas phase change

This paper presents a method for simulating evaporation in a compressible, interface-resolved framework appropriate for modeling problems of engineering interest. In order to achieve robustness and broad applicability, the method has been designed to discretely enforce consistent mass and thermal energy transport at the phase interface, to globally conserve mass, momentum, and energy, and to be capable of modeling compressible and incompressible systems. Verification is performed via the Sod-shock test, one-dimensional heat conduction, evaporation from a planar interface, and evaporation of three-dimensional droplets. Convergence with increasing mesh resolution is demonstrated in all tested configurations, and conservation is maintained near machine precision for a translating droplet. Conservation and accurate phase change rates are preserved at the low numerical resolutions commonly encountered in engineering calculations. Following verification, the method is validated by comparison to an empirical correlation for evaporating droplets in high temperature crossflow, and the presentation concludes with the simulation of an iso-octane spray at conditions representative of gasoline direct injection. In conclusion, successful verification, validation, and demonstrated practical utility suggest the method to be an accurate, efficient, and robust approach for the study of phase change in engineering systems.

97 MATHEMATICS AND COMPUTING↗

Evolution of the structure and chemical composition of the interface between multi-component silicate glasses and yttria-stabilized zirconia after 40,000 h exposure in air at 800 °C

The chemical and structural stability of two commercial multicomponent silicate glasses (SCN and G6) in contact with yttria-stabilized zirconia (YSZ) was investigated after exposure times of up to 40,000 h in air at 800 °C. With exposure time, interfacial layers develop at the SCN-YSZ and G6-YSZ interfaces, which were characterized in detail using both quantitative chemical analysis and atomic-resolution imaging. At the SCN-YSZ interface, a Ca-Ba-Si-O reaction phase was found to grow by diffusion control. In G6-YSZ, Raman spectroscopy and electron microscopy revealed a disorganized interfacial reaction later between G6 and YSZ, and the occurrence of cubic to tetragonal to monoclinic phase transformations in YSZ. Finally, this microstructural evolution is discussed in terms of devitrification resistance of glass and diffusion processes at interfaces.

36 MATERIALS SCIENCE↗

Multi-material additive manufacturing of aluminum 6061-T6 alloy with stainless steel 304: Suppression of intermetallic compounds and interface growth mechanism

Fabricating integrated aluminum-steel structures is difficult because of metallurgical incompatibilities that promote intermetallic compound (IMC) formation at their interfaces. This work introduces a practical route for additively manufacturing 6061-T6 aluminum alloy (AA6061-T6) directly onto 304 stainless steel (SS304) using a high shear strain rate-assisted interfacial bonding mechanism. Through the friction extrusion deposition-based additive manufacturing method, both single- and multi-layer deposits of AA6061-T6 were successfully fabricated on SS304, yielding a robust hybrid multi-material structure. Comprehensive analyses of deposition quality, interface porosity, and bonding performance showed that the interface achieved a tensile strength exceeding 154 MPa under quasi-static loading. Microstructural observations revealed that the deposited aluminum layers experienced severe plastic deformation, resulting in pronounced grain refinement. Importantly, the interfacial zone was found to be free of brittle IMCs, instead containing a thin amorphous layer that evolved through a non-linear reaction-zone growth law. This solid-state additive strategy establishes a promising pathway for lightweight structural systems, nuclear energy component cladding, and multifunctional engineering components, redefining how dissimilar metals can be integrated for advanced applications.

Aluminum alloy↗

Recognition of a Key Anchor Residue by a Conserved Hydrophobic Pocket Ensures Subunit Interface Integrity in DNA Clamps

Sliding clamp proteins encircle duplex DNA and are involved in processive DNA replication and the DNA damage response. Clamp proteins are ring-shaped oligomers (dimers or trimers) and are loaded onto DNA by an ATP-dependent clamp loader complex that ruptures the interface between two adjacent subunits. Here we measured the solution dynamics of the human clamp protein, proliferating cell nuclear antigen, by monitoring the change in the fluorescence of a site-specifically labeled. To unravel the origins of clamp subunit interface stability, we carried out comprehensive comparative analysis of the interfaces of seven sliding clamps. Here, we used computational modeling (molecular dynamic simulations and MM/GBSA binding energy decomposition analyses) to identify conserved networks of hydrophobic residues critical for clamp stability and ring-opening dynamics. The hydrophobic network is shared among clamp proteins and exhibits a “key in a keyhole” pattern where a bulky aromatic residue from one clamp subunit is anchored into a hydrophobic pocket of the opposing subunit. Bioinformatics and dynamic network analyses showed that this oligomeric latch is conserved across DNA sliding clamps from all domains of life and dictates the dynamics of clamp opening and closing.

59 BASIC BIOLOGICAL SCIENCES↗

Radiation effects on interface reactions of U/Fe, U/(Fe+Cr), and U/(Fe+Cr+Ni)

We study the effects of radiation damage on interdiffusion and intermetallic phase formation at the interfaces of U/Fe, U/(Fe + Cr), and U/(Fe + Cr + Ni) diffusion couples. Magnetron sputtering is used to deposit thin films of Fe, Fe + Cr, or Fe + Cr + Ni on U substrates to form the diffusion couples. One set of samples are thermally annealed under high vacuum at 450 C or 550 C for one hour. A second set of samples are annealed identically but with concurrent 3.5 MeV Fe++ ion irradiation. The Fe++ ion penetration depth is sufficient to reach the original interfaces. Rutherford backscattering spectrometry analysis with high fidelity spectral simulations is used to obtain interdiffusion profiles, which are used to examine differences in U diffusion and intermetallic phase formation at the buried interfaces. For all three diffusion systems, Fe++ ion irradiations enhance U diffusion. Furthermore, the irradiations accelerate the formation of intermetallic phases. In U/Fe couples, for example, the unirradiated samples show typical interdiffusion governed by Fick’s laws, while the irradiated ones show step-like profiles influenced by Gibbs phase rules.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Effects of irradiation on the interface between U-Mo and zirconium diffusion barrier

Irradiated fuel plates were characterized by microscopy that focused on the interface between U–Mo and Zr. Before irradiation, there were three major sub-layers identified in the U–Mo/Zr interface, namely, UZr 2 , Mo 2 Zr, and U with low Mo. The typical total thickness of this U–Mo/Zr interaction is 2–3 microns. The UZr 2 sub-layer formed during fuel fabrication remains stable after irradiation, without large bubbles/porosity accumulation. However, this sub-layer becomes increasingly discontinuous as burnup increases. The low-Mo sub-layer exhibits numerous sub-micron bubbles/porosity at low burnup. Larger, interconnected porosity in this sub-layer was observed in a medium-burnup fuel specimen. However, at higher burnup, regions with the extra-large bubbles/porosity (i.e., larger than 5 ?m) were observed at least 5 microns away from the original location of this sub-layer. The mechanism for the formation of the extra-large bubbles/porosity is still unclear at this time. In general, the U–Mo/Zr interface in monolithic U–Mo fuels is relatively stable after irradiation. As a result, no large detrimental defects, such as large interfacial bubbles or cracks/delamination, were observed in the fuel plates characterized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Interface reactions and mechanical properties of FeCrAl-coated Zircaloy-4

FeCrAl has been proposed as a coating layer to enhance accident tolerance of Zircaloy-4 fuel cladding. In this study, we systematically examined the diffusion kinetics and interface compound formation of the spray-coated FeCrAl and Zircaloy-4 substrate. After vacuum annealing at 923 K, 963 K, and 998 K for various time periods, a mixed Zr 2 Fe phase and Zr 3 Fe formed at the interface. The formation energies of these two phases were found to be 65 kJ/mol and 58 kJ/mol for Zr 2 Fe and Zr 3 Fe, respectively. Bending tests of cantilevers prepared by a focused ion beam technique showed good interface bonding between the coating layer and the substrate. Nanoindentation and micropillar compression tests in the cross-section of polished samples show different mechanical responses of each phase. The substrate exhibited the lowest hardness and most ductile deformation under compression, while interfacial Zr 2 Fe and Zr 3 Fe possessed the highest hardness and brittle deformation.

36 MATERIALS SCIENCE↗

Hydrogen trapping energetics at BCC iron-helium interfaces

Density functional theory (DFT) calculations have been performed to assess the trapping and segregation strength of hydrogen (H) to helium (He) interfaces in BCC (Fe) as a function of He density and surface orientation. The He density ranges from 0 to 2 He/V which corresponds to equilibrium bubbles that are expected to form in the structural components in a fusion reactor environment. The DFT calculations consist of a slab of BCC metal and an initial lattice of FCC He. Here, the report on the binding energy of H to these interfaces as well as the migration barriers into and away from the surface, which together provide information on the de-trapping energy for H at He bubbles. It was found that the binding energy of H to He-Fe interfaces decreases with increasing He density. Migration barriers are also modified due to the He density, which are sensitive to the surface orientation as well as the diffusion pathway. These results provide valuable first-principles energetics that are necessary for higher-order, mesoscale models, and provide insight into the extent to which He bubbles may trap tritium in fusion structural materials.

42 ENGINEERING↗

Direct observation of MgO formation at cathode electrolyte interface of a spinel MgCo 2 O 4 cathode upon electrochemical Mg removal and insertion

Identifying a Mg 2+ insertion mechanism into Mg cathode is one crucial challenge of designing Mg batteries that own comparable specific energy to the lithium ion systems. Spinel Mg cathodes are attractive candidates mainly attributed to its high intercalation voltage and theoretical capacity, however, electrochemically removing Mg from its solid structure with identified capacity dedicated to actual reversible Mg intercalation introduce complications. Work presented here applies Scanning/Transmission Electron Microscopy with Energy Loss Spectroscopy and diffraction method to investigate the cathode electrolyte interface for a spinel MgCo 2 O 4 material electrochemically cycled in the presence of a non-aqueous, low water content Mg electrolyte. Findings at an atomic scale suggest a complete de-magnesiation is occurring for thin MgCo 2 O 4 particles upon electrochemical charging, but a vast majority of MgCo 2 O 4 shows formation of an amorphous MgO layer with a thickness of similar to ~10 nm at the cathode electrolyte interface. The amorphous MgO layer is directly jointed with the crystalline MgCo 2 O 4 at the outer edge of the cathode. Formation of MgO at the cathode electrolyte interface is believed to be the detrimental factor preventing further electrochemical cell cycling of MgCo 2 O 4 . A possible reaction pathway of intercalation-initiated surface conversion is proposed to explain reversible Mg insertion with MgCo 2 O 4 .

25 ENERGY STORAGE↗

Analysis of interfaces in Bornite (Cu5FeS4) fabricated Schottky diode using impedance spectroscopy method and its photosensitive behavior

Highlights: • Impedance spectroscopy study and current-voltage analysis of Bornite fabricated Schottky diode. • Analysis of interface regions of Schottky barrier diode under dc bias voltage. • Deduction of photosensing parameters for Al/Cu{sub 5}FeS{sub 4}/FTO Schottky diode. • Discussion of charge transport mechanism by employing space charge limited current (SCLC) theory. - Abstract: In this report, we have synthesized Bornite (Cu{sub 5}FeS{sub 4}) material by hydrothermal synthesis technique. The interface characteristics of Al/Cu{sub 5}FeS{sub 4}/FTO Schottky barrier diode (SBD) are investigated by using ac impedance spectroscopy (IS) analysis (under dark condition) and dc current-voltage (I–V) measurements (under dark and light both condition). IS is a powerful tool to identify the interface regions of SBDs. Ac impedance spectra of Al/Cu{sub 5}FeS{sub 4} SBD are recorded in the frequency range 40 Hz-20 MHz during dc bias scanning from -0.6 V to 0.6 V under dark condition. The diode parameter including ideality factor and barrier height is calculated from the conventional I–V measurement based on thermionic emission (TE) theory. Space charge limited current (SCLC) theory has been employed to further exemplify the improved performance of Cu{sub 5}FeS{sub 4} based SBD, which points out that the carrier mobility is enhanced ∼2-fold after irradiation of light.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Achieving stable all-solid-state lithium-metal batteries by tuning the cathode-electrolyte interface and ionic/electronic transport within the cathode

All-solid-state batteries with sulfide electrolytes and high-nickel layered oxide cathodes attract much interest due to their high specific energy. However, their cycling performance is primarily influenced by the interface between the sulfide electrolyte and the high-Ni layered oxide particles, which requires the use of composite cathodes with high ionic and electronic conductivities to achieve a kinetically stable interface inside the cathode. Here, we apply Ti 2 O 3 particles to the high-Ni cathode LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811), where Ti 2 O 3 not only acts as an electronic conductor to provide a fast diffusion path for electrons in the composite cathode, but also absorbs the lattice oxygen released from NCM811 cathode during cycling, stabilizing the Li 6 PS 5 Cl/NCM811 interface and suppressing electrolyte oxidation. The as-modified cathode exhibits an initial specific capacity of 192 mAh g -1 and retains 166 mAh g -1 after 140 cycles at 0.1C rate with a good capacity retention of 86.5%. Furthermore, the composite cathode displays high rate capability even at 1C rate. By contrast, the unmodified Li 6 PS 5 Cl/NCM811 cathode shows poor cycling performance with only 130 mAh g -1 remaining after 130 cycles. This work provides a new direction for the design of cathodes for all-solid-state batteries that can deliver high specific energy with long cycle life.

25 ENERGY STORAGE↗

A rationally designed polysulfide-trapping interface on the polymeric separator for high-energy Li–S batteries

A coating layer consisting of a layer of graphene oxide (GO) inserted in between two layers of multi-walled carbon nanotubes (MWCNT) forms a multifunctional polysulfide-trapping triple-interface on the polymeric separator for lithium–sulfur (Li–S) batteries. The top and bottom highly conductive MWCNT interfaces are able to physically inhibit polysulfide diffusion and effectively reutilize the trapped active material during cycling. The inserted ultrathin GO layer with negatively charged carboxyl groups, on the other hand, electrostatically repels the migrating polysulfide anions. The stacked GO sheets also extensively prolong the migration routes of the polysulfides. Additionally, the “buffer zones” interspersed within the triple-interface accommodate the migrating polysulfides. Thus, the sandwiched separators enable Li–S cells with a high-sulfur-loading (10 mg cm -2 ), high areal capacity (10.9 mA h cm -2 ), and stable cycling ability even though the coating layer is ultra-thin (~17 μm) and light-weight (~0.23 mg cm -2 ).

25 ENERGY STORAGE↗

Genome-scale modelling of the primary-specialized metabolism interface

Environmental challenges and development require plants to reallocate resources between primary and specialized metabolites to survive. Genome-scale metabolic models, which map carbon flux through metabolic pathways, are a valuable tool in the study of tradeoffs that arise at this interface. Due to annotation gaps, models that characterize all the enzymatic steps in individual specialized pathways and their linkages to each other and to central carbon metabolism are difficult to construct. Recent studies have successfully curated subsystems of specialized metabolism and characterized the interfaces where flux is diverted to the precursors of glucosinolates, terpenes, and anthocyanins. Although advances in metabolite profiling can help to constrain models at this interface, quantitative analysis remains challenging because of the different timescales on which specialized metabolites from constitutive and reactive pathways accumulate.

59 BASIC BIOLOGICAL SCIENCES↗

Colossal super saturation of oxygen at the iron-aluminum interfaces fabricated using solid state welding

Solid state joining is achieved in three steps, (i) interface asperity deformation, (ii) oxide dispersion, followed by (iii) atomic contact and bonding. Atomically clean metallic surfaces without an oxide layer bond spontaneously. Despite its importance the oxide dispersion mechanism is not well studied. In this work the first ever atom probe study of iron-aluminum solid state welds show that the oxygen concentration at the interface is 20 at.%. This is significantly lower than any equilibrium oxide concentration. Here, we therefore propose that the high-strain rate deformation at the interfaces renders the oxide unstable resulting in the observed concentration of oxygen.

36 MATERIALS SCIENCE↗

Role of thermo-mechanical gyrations on the α/β interface stability in a Ti6Al4V AM alloy

Fluctuating energy distributions experienced during Additive Manufacturing yield an evolution of spatial and temporal transients within a part. In general, the in-situ monitoring of these transients is near to impossible during manufacturing. In order to then gain perspective into the impact on these localized thermo-mechanical transients on the interface stability, rapid thermo-mechanical reversals with known boundary conditions are imposed on an AM Ti6Al4V alloy which resulted in a phase transformation leading to an increased β phase stability. Our goal with this study is to comprehend the kinetics of this phase transformation with concepts of stored energy due to plastic strain accumulation and diffusion kinetics. Atom Probe Tomography is employed to study the partitioning of the solute elements across the interface. As expected, the thermo-mechanically cycled samples showed a reduced Vanadium concentration across the β phase. Finally, this concentration profile across the interface, alongside a full-width-half-max analysis, provided insight on the potential phase transformation kinetics involved in the α → β transformation subject to thermo- mechanical gyrations.

36 MATERIALS SCIENCE↗

Review of grain interior, grain boundary, and interface effects of K in CIGS solar cells: Mechanisms for performance enhancement

Introducing K into Cu(In,Ga)(Se,S) 2 (CIGS) absorbers has led to recent world record power conversion efficiencies for thin film polycrystalline solar cells. In this work, the diverse phenomena associated with K in CIGS were reviewed, and overarching mechanisms were identified. The effects of K depend on its distribution among grain interiors (GIs), grain boundaries (GBs), and interfaces. High substrate Na and low temperature favor GI K incorporation, while low Na and high temperature favor segregation of K at GBs. Depositing KInSe 2 (or KIn 1-y GaySe 2 ) by co-evaporation or KF post-deposition treatment onto CIGS reduces buffer interface recombination in the final solar cells. KInSe 2 decomposes in air, which makes characterization difficult and may affect performance. In conclusion, the mechanism for reduced interface recombination could be direct passivation, beneficial compound precursor, oxidation barrier, or favorable diffusion alteration.

14 SOLAR ENERGY↗

Microstructure and Composition of Passivating Interfaces in Silicon Heterojunction Solar Modules Weathered in Different Climates

Sanyo/Panasonic patented silicon heterojunction with intrinsic thin layer (HIT) solar cells in the 1990's, which demonstrated world record photovoltaic (PV) efficiency around 2014 and inspired the newer generations of silicon heterojunction technology (SHJ) as well as the current world record back-contact PV cell designs. The high-quality passivation strategy, utilizing ultra-thin layers of hydrogenated amorphous silicon (a-Si:H), leads to high voltages and long carrier lifetimes, but these qualities may degrade over time as the modules operate outdoors. Here, we investigate local microstructure and composition at the interface layers of cells from HIT modules weathered in a hot, humid climate (Florida, USA) and temperate climate (Colorado, USA) for 10 years. We employ a comprehensive set of high-resolution electron microscopy imaging and spectroscopy to directly resolve structure and composition in these cells down to the nanoscale. We show features such as alignment of the In2O3 transparent conducting oxide and a-Si:H layers on the textured c-Si facets, interfacial oxidation at the a-Si:H/c-Si and In2O3/a-Si:H interfaces, and twinned c-Si resulting from epitaxial growth into the a-Si:H layer. Our results raise potential degradation mechanisms in these outdoor-weathered modules, but the root cause of electrical loss remains uncertain due to the very small changes in aged samples. This study shows that many atomic scale features at the In2O3/a-Si:H/c-Si interfaces are surprisingly robust, and the electrical losses with aging may either be attributed to other pathways or be very sensitive to the subtle chemical and microstructural features observed here.

14 SOLAR ENERGY↗