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Surface effects on the radiation response of nanoporous Au foams
We report on an experimental and simulation campaign aimed at exploring the radiation response of nanoporous Au (np-Au) foams. We find different defect accumulation behavior by varying radiation dose-rate in ion-irradiated np-Au foams. Stacking fault tetrahedra are formed when np-Au foams are irradiated at high dose-rate, but they do not seem to be formed in np-Au at low dose-rate irradiation. A model is proposed to explain the dose-rate dependent defect accumulation based on these results.
Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: effects of surface hydrophobicity and side-chain variation
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Methanol Partial Oxidation on Cu(111) and PtCu(111) Single-Atom Alloy Surfaces: Effect of Surface Oxygen Coverage on Selectivity
The selective oxidation of methanol to formaldehyde on Cu surfaces is an important and well-studied reaction. However, a systematic analysis of product selectivity as a function of oxygen coverage on Cu(111) and Cu-based single-atom alloys (SAAs) has not been previously reported. In this work, we present a comprehensive investigation of deuterated methanol (CD 3 OH) partial oxidation on Cu(111) and 1% PtCu(111) SAA surfaces as a function of preadsorbed oxygen coverage. Temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS) reveal that isolated Pt atoms inhibit the initial surface oxidation of Cu(111) under low oxygen exposures. Despite this difference in oxidation kinetics, the product selectivity remains largely unaffected: on both Cu(111) and PtCu(111), formaldehyde (CD 2 O) is the predominant partial oxidation product over a broad range of oxygen coverages. The selectivity toward formaldehyde peaks at intermediate oxygen coverages (∼0.3 monolayers, ML), indicating the existence of an optimal oxygen loading for partial oxidation. Notably, the similar product selectivities on Cu(111) and PtCu(111) over a range of surface oxygen coverage indicate that Pt single atoms do not significantly alter the reaction pathway or shift the optimal oxygen coverage for formaldehyde formation. Control experiments confirm that Cu(111) is unreactive toward methanol in the absence of oxygen, while PtCu(111) surfaces produce a small amount of formaldehyde even when oxygen is not preadsorbed, indicating that isolated Pt atoms facilitate O−H activation at below 150 K, leading to H 2 desorption, followed by C−D activation at higher temperatures (∼350 K). Density functional theory (DFT)-based calculations show that Pt atoms increase the O 2 dissociation barrier relative to Cu(111), consistent with the observed inhibition of oxidation at low exposures. Overall, this work provides the first detailed selectivity map for methanol oxidation on oxidized Cu(111) and PtCu(111) SAA surfaces. By linking classical mechanistic insights such as methoxy- and formate-mediated pathways with single-atom alloy catalyst design, this work demonstrates that while Pt substitution modulates the oxidation kinetics and oxygen binding, the overall selectivity toward formaldehyde is governed primarily by oxygen coverage. These findings underscore the potential of isolated dopants to tune surface oxidation behavior without compromising the intrinsic partial oxidation selectivity of copper-based catalysts.
Multiresolution molecular mechanics: Surface effects in nanoscale materials
Surface effects have been observed to contribute significantly to the mechanical response of nanoscale structures. The newly proposed energy-based coarse-grained atomistic method Multiresolution Molecular Mechanics (MMM) (Yang, To (2015), ) is applied to capture surface effect for nanosized structures by designing a surface summation rule SR{sup S} within the framework of MMM. Combined with previously proposed bulk summation rule SR{sup B}, the MMM summation rule SR{sup MMM} is completed. SR{sup S} and SR{sup B} are consistently formed within SR{sup MMM} for general finite element shape functions. Analogous to quadrature rules in finite element method (FEM), the key idea to the good performance of SR{sup MMM} lies in that the order or distribution of energy for coarse-grained atomistic model is mathematically derived such that the number, position and weight of quadrature-type (sampling) atoms can be determined. Mathematically, the derived energy distribution of surface area is different from that of bulk region. Physically, the difference is due to the fact that surface atoms lack neighboring bonding. As such, SR{sup S} and SR{sup B} are employed for surface and bulk domains, respectively. Two- and three-dimensional numerical examples using the respective 4-node bilinear quadrilateral, 8-node quadratic quadrilateral and 8-node hexahedral meshes are employed to verify and validate the proposed approach. It is shown that MMM with SR{sup MMM} accurately captures corner, edge and surface effects with less 0.3% degrees of freedom of the original atomistic system, compared against full atomistic simulation. The effectiveness of SR{sup MMM} with respect to high order element is also demonstrated by employing the 8-node quadratic quadrilateral to solve a beam bending problem considering surface effect. In addition, the introduced sampling error with SR{sup MMM} that is analogous to numerical integration error with quadrature rule in FEM is very small. - Highlights: • Surface effect captured by Multiresolution Molecular Mechanics (MMM) is presented. • A novel surface summation rule within the framework of MMM is proposed. • Surface, corner and edges effects are accuterly captured in two and three dimension. • MMM with less 0.3% degrees of freedom of atomistics reproduces atomistic results.
Atomic Scale Account of the Surface Effect on Ionic Transport in Silver Hollandite
Here, nanosized electrodes for Li-ion batteries typically display improved electrochemical properties, which are generally attributed to the reduced dimensionality for lithiation. However, the intriguing roles of surface defects and disorder associated with the nanosized materials are often overlooked. Here, combining atomically resolved structural analysis with density functional theory calculations, we reveal that the formation of intrinsic oxygen vacancies near surface in silver hollandite nanorods modifies the local atomic structure and valence state. These surface reconstructions resulted from oxygen vacancies can significantly affect the diffusion pathways in what are otherwise one-dimensional (1D) tunneled structures. On the basis of energy barrier calculations, we demonstrate that the oxygen vacancies boost ionic transport through the edge sharing MnO 6 polyhedra in the a–b plane. Thus, within a single rod different from the inherent 1D tunnel diffusion in the interior, the ionic transport at oxygen vacancy decorated surfaces likely adopts a three-dimensional diffusion pathway including both tunnel and planar diffusion.
Investigating land surface effects on the moisture transport over South America with a moisture tagging model
Land-atmosphere interactions are a critical component of precipitation processes within the Amazon and the La Plata river basins (LPRB) in South America. The possible pathways through which the land surface can affect precipitation are: 1) by changing the amount of moisture available for precipitation (moisture recycling) and 2) by changing the atmospheric thermal structure and consequently affecting circulation patterns. In this study, the Weather Research and Forecasting (WRF) model with embedded water vapor tracers (WVT) is used to disentangle these relative contributions. Using WRF-WVT we track the moisture that originates from the Amazon basin over a 10-year period. It is estimated that Amazon evapotranspiration (ET) contributes to around 30% of the total precipitation over the Amazon and around 20% over the LPRB. Analyzing moisture transport from the Amazon to the LPRB, it is found that warm (cool) surface air temperature over the northwestern Argentine is linked to low level winds and likely to induce northerly (southerly) winds that intensify (weaken) moisture transport by changing continental-scale circulation patterns.
Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces
The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of funcfionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brensted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfulyl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.
Irradiation effects in tungsten—From surface effects to bulk mechanical properties
Advanced materials such as tungsten fibre-reinforced composites allow to overcome severe weaknesses of the baseline materials for plasma-facing components — copper and tungsten. The effect of the fusion environment on the mechanical properties of these materials, e.g. the embrittlement by neutron irradiation, plays a key role for the development of future fusion reactors. To simulate this effect, high-energy ions are used as a substitute for the displacement damage by neutrons. We propose the use of very fine tungsten wire as a possibility of studying the influence of irradiation damage on the mechanical properties. This is possible as they allow full-depth irradiation of almost the entire volume despite the limited penetration depth of ions. Geometrical size effects are mitigated due to the nanoscale microstructure of the wire. In addition, similar wire is used in tungsten fibre-reinforced composites. Thus, the investigation of irradiated wire can directly be used for the prediction of the bulk composite properties. For the proof of this concept tungsten wire with a diameter of 16 μm was electrochemically thinned to 5 μm and irradiated with 20.5 MeV W 6+ ions. The mechanical properties were subsequently determined by macroscopic tensile testing. Irradiation to 0.3, 1 and 9 dpa did not lead to a change of the mechanical behaviour. Both strength and ductility, the latter indicated by the reduction of area, were similar to the as-fabricated state.
A quantitative method to determine the region not influenced by injected interstitial and surface effects during void swelling in ion-irradiated metals
We propose and demonstrate a microstructurally-based experimental method to quantitively determine the depth regions in self-ion-irradiated metals that are affected by the injected interstitial effect and various surface effects, focusing on the choice of safe analysis zones to minimize the impact of these phenomena. The goal is to define the depth ranges where extracted data can be confidently applied to ion-neutron correlations for reactor application. Since ion energies in the range of 1–5 MeV are most frequently employed by the radiation effects community, irradiations were conducted at four energies in this range, all proceeding at 475 °C. The experiment was conducted on relatively pure single crystal iron to focus only on physical phenomena, avoiding the influence of possibly confounding chemical or segregation processes. Care was also taken to minimize the influence of other physical factors such as crystalline orientation. It was shown that, at 475 °C, ion energies of ≤1 MeV were too shallow in penetration and did not yield a safe depth range, but irradiations at 2.5 MeV and above yielded useful safe zones with predicted swelling behavior becoming independent of ion energy. The surface-affected zone width was found to be roughly twice that of the void-denuded zone width and to be independent of accumulated displacement dose. The largest injected-interstitial effect arises from the injected interstitial depression of void nucleation and growth. The interstitial-affected region starts at about one half of the projected range and does not show any “spreading” of its influence in depth as the peak damage level increases from 50 to 100 dpa. This study provides some confidence that enhances the credibility of ion simulation when applied to prediction of void swelling in neutron environments.
Surface effect on resonant properties of nanowires predicted by an elastic theory for nanomaterials
A recently developed continuum theory considering surface effect in nanomaterials is adopted to investigate the resonant properties of nanowires with different boundary conditions in the present paper. The main feature of the adopted theory is that the surface effect in nanomaterials is characterized by the surface energy density of the corresponding bulk materials and the surface relaxation parameter in nanoscale. Based on a fixed-fixed beam model and a cantilever one, the governing equation of resonant frequency for corresponding nanowires is obtained. Numerical calculation of the fundamental resonant frequency is carried out, the result of which is well consistent with the existing numerical ones. Comparing to the result predicted by the conventionally structural dynamics, the resonant frequency of a fixed-fixed nanowire is improved, while that of a cantilever nanowire is weakened due to the surface effect. Both a decreasing characteristic size (height or diameter) and an increasing aspect ratio could further enhance the varying trend of resonant properties for both kinds of nanowires. The present result should be helpful for the design of nano-devices and nanostructures related to nanowires.
Depletion region surface effects in electron beam induced current measurements
Electron beam induced current (EBIC) is a powerful characterization technique which offers the high spatial resolution needed to study polycrystalline solar cells. Current models of EBIC assume that excitations in the p-n junction depletion region result in perfect charge collection efficiency. However, we find that in CdTe and Si samples prepared by focused ion beam (FIB) milling, there is a reduced and nonuniform EBIC lineshape for excitations in the depletion region. Motivated by this, we present a model of the EBIC response for excitations in the depletion region which includes the effects of surface recombination from both charge-neutral and charged surfaces. For neutral surfaces, we present a simple analytical formula which describes the numerical data well, while the charged surface response depends qualitatively on the location of the surface Fermi level relative to the bulk Fermi level. We find that the experimental data on FIB-prepared Si solar cells are most consistent with a charged surface and discuss the implications for EBIC experiments on polycrystalline materials.
Towards ultra-stiff materials: Surface effects on nanoporous materials
The significant rise in the strength and stiffness of porous materials at nanoscale cannot be described by conventional scaling laws. This letter investigates the effective Young's modulus of such materials by taking into account surface effect in a microcellular architecture designed for an ultralight material whose stiffness is an order of magnitude higher than most porous materials. We find that by considering the surface effects the predicted stiffness using Euler-Bernoulli beam theory compares well to experimental data for spongelike nanoporous gold with random microstructures. Analytical results show that, of the two factors influencing the effective Young's modulus, the residual stress is more important than the surface stiffness.
Nitride chemical passivation of a GaAs (100) Surface: Effect on the electrical characteristics of Au/GaAs surface-barrier structures
The effect of chemical nitridation of GaAs substrates in a hydrazine-sulfide solution on the electrical characteristics of Au/GaAs Schottky structures has been studied. In nitridation of this kind, a solid passivating gallium nitride film with a monolayer thickness is formed on the surface of GaAs, providing almost direct contact between the semiconductor and the metal deposited on its surface. Au/GaAs structures fabricated on nitride substrates have ideality factors close to unity and are characterized by a narrow scatter of potential barrier heights. Prolonged heating of these structures at 350 Degree-Sign C does not change these parameters. The data obtained show that the nitride monolayer formed on the GaAs surface upon treatment in hydrazidesulfide solutions effectively hinders atomic migration across the metal-semiconductor phase boundary.
Simulations of Surface Effects and Electron Emission from Diamond-Amplifier Cathodes
Emission of electrons in diamond experiments based on the promising diamond-amplifier concept was recently demonstrated. Transmission mode experiments have shown the potential to realize over two orders of magnitude charge amplification. However, the recent emission experiments indicate that surface effects should be understood in detail to build cathodes with optimal properties. We have made progress in understanding secondary electron generation and charge transport in diamond with models we implemented in the VORPAL particle-in-cell computational framework. We introduce models that we have been implementing for surface effects (band bending and electron affinity), charge trapping, and electron emission from diamond. Then, we present results from 3D VORPAL diamond-vacuum simulations with the integrated capabilities on generating electrons and holes, initiated by energetic primary electrons, charge transport, and then emission of electrons from diamond into vacuum. Finally, we discuss simulation results on the dependence of the electron emission on diamond surface properties.
Free surface effects on the recrystallization of compressed, stable, Al-Mn single crystals
Highlights: • The free surface provokes high frequency nucleation. • The free surface and surface ‘quality’ do not modify the orientations of the recrystallized grains. • The misorientation relations across recrystallization front are similar for all sections of both orientations. The free surface effect on the grain crystallography and morphology during recrystallization has been studied in stable Goss {110}001 and brass {110}112 - oriented single crystals of Al-1%wt.Mn alloy. The samples were plane strain compressed up to a strain of about 0.5 to develop a homogeneous structure comprising two sets of symmetrical microbands and then lightly annealed. The variation of recrystallization after annealing was then analysed by optical microscopy and SEM/EBSD on different cross-sections. The results are discussed in terms of the misorientation angle and axis distributions. The free surface provokes high frequency nucleation leading to a small grain size compared to internal sections of the bulk sample. However, the free surface and surface ‘quality’ do not modify the orientations of the recrystallized grains, i.e. similar groups of recrystallized grain orientations were observed for all sections. This leads to a strong misorientation relation between deformed/recovered area orientations and the limited number of groups of recrystallized grain orientations, basically the same as those observed during bulk recrystallization of similar crystals.