Topological states in a two-dimensional metal alloy in Si surface: BiAg/Si(111)- 4 × 4 surface
Not Available
Zhang, Xiaoming↗
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Surface (Electro)chemistry of CO 2 on Pt Surface: An in Situ Surface-Enhanced Infrared Absorption Spectroscopy Study
Understanding the surface (electro)chemistry of CO 2 and CO on Pt is needed to design active, selective catalysts for CO-tolerant fuel cell reactions and CO 2 reduction. In this work, the surface reactivity of Pt in a CO 2 -saturated alkaline electrolyte was revealed by combining in situ surface-enhanced infrared absorption spectroscopy (SEIRAS) with density functional theory (DFT) calculations. Here, we show that during potential cycling in 1 M KHCO 3 electrolyte, CO adsorbates (CO ad ), more specifically, CO ad surrounded by OH adsorbates (OH ad ), with linear or bridged configuration, were produced through the reductive adsorption of HCO 3 – catalyzed by H adsorbates on Pt. The CO ad coadsorbed with OH ad was oxidized to COOH ad at potentials as low as ~0.3 V RHE , which was further oxidized to CO 2 at 0.9 V RHE and higher. Further analysis suggests that the proximity between CO ad and OH ad is key to trigger the conversion reaction from CO ad to CO 2 through forming COOH ad intermediate at room temperature. The details about how Pt surface adsorbates change as a function of voltage in CO 2 -saturated alkaline electrolytes can provide strategies to design CO-tolerant catalysts for fuel cell applications and active and selective catalysts for the CO 2 reduction reaction.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effects of surface structural disorder and surface coverage on isotopic fractionation during Zn(II) adsorption onto quartz and amorphous silica surfaces
Metal ion-mineral surface interactions and the attendant isotopic fractionation depend on the properties of the mineral surface and the local atomic-level chemical environment. Furthermore, these factors have not been systematically examined for phases of the same composition with different levels of surface disorder.
58 GEOSCIENCES↗
Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions
Highlights: • APT measurement of Al/Cu alloy is simulated with a combined electrostatics and molecular dynamics (MD) approach. • Results show segregation of dilute Cu at [111] poles in correspondence to experimental measurements. • No temperature is involved. The effect originates in both disparate evaporation field and bond-energies in the alloy. While thermal or field-induced surface migration has been invoked often in past literature to rationalize the experimental observations of solute and impurity atoms segregation to specific poles and zones lines in atom probe tomography (APT) reconstructions, it does not satisfactorily explain all experimental results. Using a combined finite-element and molecular dynamics simulation approach that models the field evaporation process from mechanically relaxed emitter structures, we show that an additional mechanism, athermal relaxation, can also drive significant solute migration. The mechanism is illustrated for Cu in solid solution in Al, which exhibits segregation of Cu to 111 poles and along [110] zone lines in reconstructed APT data. The higher bonding energy of Cu atoms on the surface, confirmed using density-functional theory calculations, causes longer retention on the surface and preferential evaporation of neighboring Al atoms with subsequent athermal relaxation of Cu into higher-neighbor-count sites left vacant by evaporating Al neighbors. This in turn results in barrier-free long-range migration of the Cu atoms by a series of relaxation events that follow the receding terrace ledges towards high-neighbor count poles and zone lines. This mechanism fundamentally limits spatial resolution in the limit of zero temperature.
36 MATERIALS SCIENCE↗
Reference Cell Performance and Modeling on a One-Axis Tracking Surface: Preprint
Performance of five silicon-based reference cells is examined on a single-axis tracking surface. The reference cells' output are modeled using one-minute sampled spectral irradiance and reference cell temperature measurements. The model also incorporates spectral responsivity data for the reference cell. The transmission of light through the glazing multiplies the sum over all appropriate wavelengths of temperature adjusted reference cell responsivity times the measured spectral irradiance. Modeled reference cell output is compared with measured reference cell output under clear sky and totally cloudy sky conditions. For each reference cell the ratio of modeled to measured output varies by less than 2% over the year.
modeling↗
Transformation of surface albedo to surface: Atmosphere surface and irradiance, and their spectral and temporal averages
The dependence of the albedo at the top of a realistic atmosphere upon the surface albedo, solar zenith angle, and cloud optical thickness is examined for the cases of clear sky, total cloud cover, and fractional cloud cover. The radiative transfer calculations of Dave and Braslau (1975) for particular values of surface albedo and solar zenith angle, and a single value of cloud optical thickness are used as the basis of a parametric albedo model. The question of spectral and temporal averages of albedos and reflected irradiances is addressed, and unique weighting functions for the spectral and temporal albedo averages are developed.
Nack, M. L.↗
Differential capacity of kaolinite and birnessite to protect surface associated proteins against thermal degradation
Not Available
Chacon, Stephany S. (ORCID:0000000175999152)↗
Comparison of Different Global Information Sources Used in Surface Radiative Flux Calculation: Radiative Properties of the Surface
Direct estimates of surface radiative fluxes that resolve regional and weather-scale variabilty over the whole globe with reasonable accuracy have only become possible with the advent of extensive global, mostly satellite, datasets within the past couple of decades. The accuracy of these fluxes, estimated to be about 10-15 W per square meter is largely limited by the accuracy of the input datasets. The leading uncertainties in the surface fluxes are no longer predominantly induced by clouds but are now as much associated with uncertainties in the surface and near-surface atmospheric properties. This study presents a fuller, more quantitative evaluation of the uncertainties for the surface albedo and emissivity and surface skin temperatures by comparing the main available global datasets from the Moderate-Resolution Imaging Spectroradiometer product, the NASA Global Energy and Water Cycle Experiment Surface Radiation Budget project, the European Centre for Medium-Range Weather Forecasts, the National Aeronautics and Space Administration, the National Centers for Environmental Prediction, the International Satellite Cloud Climatology Project (ISCCP), the Laboratoire de Meteorologie Dynamique, NOAA/NASA Pathfinder Advanced Very High Resolution Radiometer project, NOAA Optimum Interpolation Sea Surface Temperature Analysis and the Tropical Rainfall Measuring Mission (TRMM) Microwave Image project. The datasets are, in practice, treated as an ensemble of realizations of the actual climate such that their differences represent an estimate of the uncertainty in their measurements because we do not possess global truth datasets for these quantities. The results are globally representative and may be taken as a generalization of our previous ISCCP-based uncertainty estimates for the input datasets. Surface properties have the primary role in determining the surface upward shortwave (SW) and longwave (LW) flux. From this study, the following conclusions are obtained. Although land surface albedos in the near near-infrared remain poorly constrained (highly uncertain), they do not cause too much error in total surface SW fluxes; the more subtle regional and seasonal variations associated with vegetation and snow are still on doubt. The uncertainty of the broadband black-sky SW albedo for land surface from this study is about 7%, which can easily induce 5-10 W per square meter uncertainty in (upwelling) surface SW flux estimates. Even though available surface (broadband) LW emissivity datasets differ significantly (3%-5% uncertainty), this disagreement is confined to wavelengths greater than 20 micrometers so that there is little practical effect (1-3 W per square meters) on the surface upwelling LW fluxes. The surface skin temperature is one of two leading factors that cause problems with surface LW fluxes. Even though the differences among the various datasets are generally only 2-4 K, this can easily cause 10-15 W per square meter uncertainty in calculated surface (upwelling) LW fluxes. Significant improvements could be obtained for surface LW flux calculations by improving the retrievals of (in order of decreasing importance): (1) surface skin temperature, (2) surface air and near-surface-layer temperature, (3) column precipitable water amount and (4) broadband emissivity. And for surface SW fluxes, improvements could be obtained (excluding improved cloud treatment) by improving the retrievals of (1) aerosols (from our sensitivity studies but not discussed in this work), and (2) surface (black-sky) albedo, of which, NIR part of the spectrum has much larger uncertainty.
Zhang, Yuanchong↗
SURFACE FINISHING AND ELECTROLESS NICKEL PLATING OF ADDITIVELY MANUFACTURED (AM) METAL COMPONENTS
This study investigates the application of electroless nickel deposition on additively manufactured stainless steel samples. Current additive manufacturing (AM) technologies produce metal components with a rough surface. Rough surfaces generally exhibit fatigue characteristics, increasing the probability of initiating a crack or fracture to the printed part. For this reason, the direct use of as-produced parts in a finished product cannot be actualized, which presents a challenge. Post-processing of the AM parts is therefore required to smoothen the surface. This study analyzes chempolish (CP) and electropolish (EP) surface finishing techniques for post-processing AM stainless steel components CP has a great advantage in creating uniform, smooth surfaces regardless of size or part geometry EP creates an extremely smooth surface, which reduces the surface roughness to the sub-micrometer level. In this study, we also investigate nickel deposition on EP, CP, and as-built AM components using electroless nickel solutions. Electroless nickel plating is a method of alloy treatment designed to increase manufactured component's hardness and surface resistance to the unrelenting environment. The electroless nickel plating process is more straightforward than its counterpart electroplating.. We use low-phosphorus (2-5% P), medium-phosphorus (6-9% P), and high-phosphorus (10-13% P). These Ni deposition experiments were optimized using the L9 Taguchi design of experiments (TDOE), which compromises the prosperous content in the solution, surface finish, plane of the geometry, and bath temperature. The pre-and post-processed surface of the AM parts was characterized by KEYENCE Digital MicroscopeVHX-7000 and Phenom XL Desktop SEM. The experimental results show that electroless nickel deposition produces uniform Ni coating on the additively manufactured components up to 20 μm per hour. Mechanical properties of as-built and Ni coated AM samples were analyzed by applying a standard 10 N scratch test. Nickel coated AM samples were up to two times scratch resistant compared to the as-built samples. This study suggests electroless nickel plating is a robust viable option for surface hardening and finishing AM components for various applications and operating conditions.
Keywords: additive manufacturing, fatigue, chempol↗
Surface stability and H adsorption and diffusion near surfaces of W borides: a first-principles study
Abstract Understanding the behavior of tungsten boride (W x B y ) surfaces in a fusion reactor environment is an important topic since boronization is a common wall conditioning method used in fusion Tokamaks. We report the results of density functional theory calculations that investigate the surface stability of W x B y (tetragonal I4 1 /amd -WB, hexagonal P 6 3 / mmc -WB 2 and tetragonal I4/m- W 2 B) with low-index orientations, as well as hydrogen (H) energetics near W x B y surfaces. For single element terminated W x B y surfaces, B terminated surfaces are more energetically stable than W terminated as a result of significant reconstruction of B. The H surface adsorption energy and activation energy of H diffusion penetration below W x B y surfaces are mainly related to the outer termination. Specifically, the WB(001) surface terminated with two B layers, referred to as WB(001)-T BB , has higher H adsorption affinity and lower H diffusivity on this surface than other terminations, which is controlled by the significant charge transfer from B to H. However, B atoms on the WB 2 (0001)-T BB surface decrease both H adsorption and diffusivity on the surface, but enhance H diffusion below the surface in comparison to W terminated WB 2 (0001) surface. H would be trapped and diffuse within atomic surface gaps on the WB 2 ( 2 1 ˉ 1 ˉ 0 ) surface, while H below the surface layer would jump along the [0001] direction rather than diffuse into bulk. The surface diffusion activation energy of H on the W 2 B(001) surface slightly varies with terminations. Once H crosses the surface layer of W 2 B(001) with either termination, it prefers to diffuse into the bulk, or back towards the surface, rather than move parallel to the surface. Interestingly, WB 2 (0001) and WB 2 ( 2 1 ˉ 1 ˉ 0 ) surfaces will have relatively higher H retention than the other W x B y surfaces evaluated in this work.
Yang, L. (ORCID:0000000322166071)↗
Effect of electrolyte composition on rock salt surface degradation in NMC cathodes during high-voltage potentiostatic holds
Surface degradation of lithium-ion cathodes at high voltages represents a significant barrier to increasing the useable energy of conventional cathodes. Though much work has been focused on mitigating the detrimental effects of such phenomena, the complex and correlated mechanisms involved have made progress difficult. Herein, the effect of electrolyte identity on surface degradation is examined. LiNi0.5Mn0.3Co0.2O2 (NMC532)/Li4Ti5O12 (LTO) full cells were constructed using three different electrolytes: a baseline organic carbonate electrolyte, a baseline organic carbonate electrolyte with an oxidizable additive, and a fluorinated carbonate electrolyte. Each system was subjected to a 60 h potentiostatic hold at 3.05 V (4.6 V vs. Li+/Li) and subsequently deconstructed for characterization via transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS). Molecular simulations were carried out on each distinct component of the three electrolytes in contact with crystal surfaces of an NMC532 particle. Results indicate an affinity for the additive-containing electrolyte to extract atomic oxygen from the cathode surface, whereas the fluorinated electrolyte components have negligible interactions. Hydrogen abstraction from the baseline electrolyte is facilitated by the NMC532 surface. TEM analysis of cathode surfaces, after the potentiostatic holds, revealed that the NMC532 particles cycled with the additive-containing electrolyte underwent significant surface degradation, including changes to local crystal structure in a region penetrating 20-40 nm from the surface; consistent with oxygen and lithium loss from the cathode material. However, the NMC532 in contact with the fluorinated electrolyte showed a disordered layer of just a few nm in thickness, similar to the depth of crystal disorder observed in pristine NMC532 primary particles. EELS data of the oxygen K-edge also indicated transition metal (TM) reduction, consistent with oxygen loss and changes in crystal structure extending into the cathode surface for each of the electrolytes surveyed. These surface reactions, including oxygen loss, are shown to correlate well with elevated oxidation currents and surface reconstructions of cathode particles.
cathode/electrolyte interface↗
First-principles study of the surface properties of y-LiAlO2: Stability and tritium adsorption
y-LiAlO2 enriched with 6Li isotope exhibits excellent performance under neutron radiation and is used in tritium-producing burnable absorber rods (TPBARs) to produce tritium (T, 3H) in pressurized water reactor (PWR). To better understand the 3H formation and diffusion on the surfaces, the first-principles calculations are performed to study the stability of y-LiAlO2 surface and the 3H adsorption on the surface. By considering all possible symmetrical stoichiometric and nonstoichiometric low-index surfaces, two most stable surfaces, one stoichiometric (100) and one nonstoichiometric (101), were identified. The 3H adsorption and diffusion on the most stable (100) surface were further explored, and the obtained results show that there are four stable sites (three O and one Al atop) for 3H adsorption. The calculated Bader charges of atoms reflect that 3H adsorption on the top of O site is a reduction process, while on the top of Al site is an oxidation one. Under low adsorption coverage of 1/4 per surface unit cell, 3H atoms are adsorbed on the most stable OA atop site. With increasing 3H diffused from bulk to surface, the AlG site is the second choice for 3H adsorption, and then the OB site. The coverage of 2/4 is the most favorable 3H adsorption state due to the counteracted charge transfer. When the coverage is up to 4/4, the interaction between 3H atoms leads to partial formation of T2 molecule that desorbs from surface. Therefore, T2 molecule should be the main product from the perfect surface of y-LiAlO2 at high 3H coverage.
Stability of y-LiAlO2 surface, Tritium-producing b↗
Machine Learning for Improving Surface-Layer-Flux Estimates
Abstract Flows in the atmospheric boundary layer are turbulent, characterized by a large Reynolds number, the existence of a roughness sublayer and the absence of a well-defined viscous layer. Exchanges with the surface are therefore dominated by turbulent fluxes. In numerical models for atmospheric flows, turbulent fluxes must be specified at the surface; however, surface fluxes are not known a priori and therefore must be parametrized. Atmospheric flow models, including global circulation, limited area models, and large-eddy simulation, employ Monin–Obukhov similarity theory (MOST) to parametrize surface fluxes. The MOST approach is a semi-empirical formulation that accounts for atmospheric stability effects through universal stability functions. The stability functions are determined based on limited observations using simple regression as a function of the non-dimensional stability parameter representing a ratio of distance from the surface and the Obukhov length scale (Obukhov in Trudy Inst Theor Geofiz AN SSSR 1:95–115, 1946), $$z/L$$ z / L . However, simple regression cannot capture the relationship between governing parameters and surface-layer structure under the wide range of conditions to which MOST is commonly applied. We therefore develop, train, and test two machine-learning models, an artificial neural network (ANN) and random forest (RF), to estimate surface fluxes of momentum, sensible heat, and moisture based on surface and near-surface observations. To train and test these machine-learning algorithms, we use several years of observations from the Cabauw mast in the Netherlands and from the National Oceanic and Atmospheric Administration’s Field Research Division tower in Idaho. The RF and ANN models outperform MOST. Even when we train the RF and ANN on one set of data and apply them to the second set, they provide more accurate estimates of all of the fluxes compared to MOST. Estimates of sensible heat and moisture fluxes are significantly improved, and model interpretability techniques highlight the logical physical relationships we expect in surface-layer processes.
Meteorology & Atmospheric Sciences↗
Effects of surface vacancy-adatom pair formation on PFC tungsten surface morphological response
Abstract We report a simulation study of the effect of He-irradiation-induced surface vacancy-adatom pair formation on the surface morphological evolution of plasma-facing component (PFC) tungsten and examine a number of factors that impact such evolution. Our analysis is based on self-consistent dynamical simulations according to an atomistically-informed, continuum-scale surface evolution model that has been developed following a hierarchical multiscale modeling strategy and can access the spatiotemporal scales of relevance to fuzz formation. The model accounts for the flux of surface adatoms generated as a result of the surface vacancy-adatom pair formation effect upon He implantation, which contributes to the anisotropic growth of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. We have carried out atomic-scale computations of optimal diffusion pathways along and across island step edges on the W(110) surface and calculated Ehrlich–Schwoebel (ES) barriers in adatom diffusion along and across such step edges. This aspect of surface adatom diffusion contributes to anisotropic surface atomic fluxes, terrace and step diffusive currents, and has been incorporated into our PFC surface evolution model, which predicts the formation of preferentially aligned nanoridge stripe patterns on the PFC surface. We establish that these anisotropic diffusive currents accelerate nanotendril growth on the PFC surface and the onset of surface nanostructure pattern formation. We also explore systematically the dependence of the PFC surface morphological response on the surface temperature and He ion incident flux, characterize in detail the resulting surface topographies and growth kinetics, and compare the predicted surface morphologies with experimental observations. Our simulation predictions for the emerging surface nanostructure patterns under certain plasma exposure conditions are consistent with experimental findings in the literature.
36 MATERIALS SCIENCE↗
Surface Energies of LaMnO 3 High-Index Surfaces Obtained from Density-Functional Theory
Here, the first six cubic LaMnO 3 high-index surfaces, (210), (211), (221), (310), (311), and (320), are examined for the first time. The unrelaxed and relaxed surface energies of the surfaces are computed as a function of surface model thickness using unrelaxed and relaxed surface models, respectively. The (210), (320), (211), and (221) surfaces are found to be more stable than the low-index (011) and (111) surfaces. Helping to explain this result, the surface terminations of the (210), (320), (211), or (221) surface are seen to exhibit a rotational relaxation of the MnO 6 or oxygen octahedra extending from the surface into the bulk. By contrast, the relaxed surface energies of the (310) and (311) surfaces are concluded to be difficult to determine due to a structural transformation or phase change in the surface models of the surfaces away from cubic LaMnO 3 . The finding of a phase change is important. It indicates that a phase change in the surface models of a surface for another material could occur if the surface is relatively open and a different phase of the material is stable at low temperature. When modeling such a surface, two steps are suggested to be taken.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Study on the Surface Composition and Migration of Materials and Their Effect on Surface Microhardness during Micro-EDM of Ti-6Al-4V
This study aims to investigate the effect of machining parameters on the surface topography and composition of Ti-6Al-4V after micro-EDM as well as the effect of elemental composition on the surface microhardness. The surface topography has been studied in terms of quality of machined surface, crater sizes, and the presence of surface defects. Statistical analysis was carried out to study the influence of micro-EDM process parameters, i.e., voltage, capacitance, discharge energy, electrode rotational speed, and the electrode coating, on the elemental composition of the machined surface. It was found that the crater size, and hence the surface finish, was dependent on the electrical parameters only, with more pronounced effect of capacitance over voltage. The 60 V and 30 pF combination resulted in crater size as small as 1 µm, whereas crater size of 12 µm was obtained using a combination of 4700 pF and 112 V. Although smaller capacitance resulted in smaller crater sizes, it also increased the chances of defects or deposition of debris on the machined surface. There was migration of material from the tool electrode, dielectric oil, and atmosphere to the workpiece surface, which influenced the surface topography, crater sizes, and surface microhardness. The effects of non-electrical parameters on the relative percentage of various elements were found to be statistically insignificant. The surface microhardness was found to increase slightly due to the surface modification after EDM. The reason for increase in surface microhardness was identified as the migration of tungsten from the tool electrode and carbon from the dielectric. The maximum surface microhardness of 455 HV was obtained at a surface composition after micro-EDM containing 7.96% C and 9.69% W, where non-machined Ti-6Al-4V surface does not have any carbon or tungsten on the surface.
36 MATERIALS SCIENCE↗
Facet-Dependent Rock-Salt Reconstruction on the Surface of Layered Oxide Cathodes
The surface configuration of pristine layered oxide cathode particles for Li-ion batteries significantly affects the electrochemical behavior, which is generally considered to be a thin rock-salt layer in the surface. Unfortunately, aside from its thin nature and spatial location on the surface, the true structural nature of this surface rock-salt layer remains largely unknown, creating the need to understand its configuration and the underlying mechanisms of formation. Using scanning transmission electron microscopy, we have found a correlation between the surface rock-salt formation and the crystal facets on pristine LiNi0.80Co0.15Al0.05O2 primary particles. It is found that the originally (01 $ \overline{4}\ $) and (003) surfaces of the layered phase result in two kinds of rock-salt reconstructions: the (002) and (111) rock-salt surfaces, respectively. Stepped surface configurations are generated for both reconstructions. The (002) configuration is relatively flat with monoatomic steps while the (111) configuration shows significant surface roughening. Both reconstructions reduce the ionic and electronic conductivity of the cathode, leading to a reduced electrochemical performance.
Environmental Molecular Sciences Laboratory↗