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Results for “SURFACE DIFFUSION”

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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Decoupling Li out-diffusion and surface diffusion in the lithiation-assisted epitaxial growth of lithium tungstate

Lithiation-assisted epitaxy offers a flexible and robust approach for synthesizing high-quality Li-containing materials and interfaces with precise control. Here, in this study, we use lithium tungstate (Li x WO 3+x/2 , where x = 0 to 2) as a model system to investigate the intertwined effects of Li out-diffusion-induced compositional changes and surface-diffusion-induced morphological changes. By systematically varying synthesis and processing conditions, we uncover their impact on lithium tungstate film formation. Comprehensive characterizations, including X-ray diffraction, atomic force microscopy, X-ray photoemission spectroscopy and time-of-flight secondary ion mass spectrometry, reveal that low-temperature growth (< 300 °C) followed by high-temperature annealing yields continuous lithium tungstate films with significantly reduced surface roughness. In contrast, high-temperature deposition (≥ 300 °C) accelerates surface diffusion and Li out-diffusion, leading to island formation. Furthermore, in situ scanning transmission electron microscopy demonstrates the beam sensitivity of Li 2 WO 4 and reveals a phase transition from Li 2 WO 4 to LiWO 3.5 under prolonged electron beam exposure. These findings deepen our understanding of how to control composition and morphology of Li-containing films, providing valuable insights for the design and integration of energy materials.

Shi, Jueli [Pacific Northwest National Laboratory ↗
DOE OSTI2015

Theory of activated glassy relaxation, mobility gradients, surface diffusion, and vitrification in free standing thin films

We have constructed a quantitative, force level, statistical mechanical theory for how confinement in free standing thin films introduces a spatial mobility gradient of the alpha relaxation time as a function of temperature, film thickness, and location in the film. The crucial idea is that relaxation speeds up due to the reduction of both near-surface barriers associated with the loss of neighbors in the local cage and the spatial cutoff and dynamical softening near the vapor interface of the spatially longer range collective elasticity cost for large amplitude hopping. These two effects are fundamentally coupled. Quantitative predictions are made for how an apparent glass temperature depends on the film thickness and experimental probe technique, the emergence of a two-step decay and mobile layers in time domain measurements, signatures of confinement in frequency-domain dielectric loss experiments, the dependence of film-averaged relaxation times and dynamic fragility on temperature and film thickness, surface diffusion, and the relationship between kinetic experiments and pseudo-thermodynamic measurements such as ellipsometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Strong enhancement of surface diffusion by nonlinear surface acoustic waves

The phenomenon of acoustic activation of surface diffusion is investigated in a combined computational and experimental study. The ability of pulsed laser-generated surface acoustic waves (SAWs) to enhance the mobility of small atomic clusters is demonstrated by directly tracking, with fluorescence microscopy, individual Au 8 clusters moving on a (111) silicon substrate. In this work, a 19-fold increase in the effective diffusion coefficient is measured in room temperature experiments in the presence of SAWs generated by nanosecond pulse laser irradiation at a 100 Hz repetition rate. A strong enhancement of cluster mobility by SAWs is also observed in large-scale molecular dynamics simulations of surface diffusion of small atomic clusters. The analysis of the computational results demonstrates that the nonlinear sharpening of SAWs and the corresponding enrichment of the SAW spectra by high frequency harmonics which are capable of dynamic coupling to the cluster vibrations are responsible for the efficient acoustic activation of surface mobility in the simulations. The increase in the effective diffusion coefficient is proportional to the number of the SAW pulses passing through the diffusion region per unit time and a dramatic 4500-fold diffusion enhancement (corresponds to an equivalent temperature increase by ~10 3 K ) is predicted in the simulations for 15 GHz SAWs. The ability of SAWs to affect atomic-level surface processes has far-reaching implications for the design of new techniques where the acoustic energy serves as an effective substitution for thermal activation in applications where heating must be avoided or rapid switching of surface conditions is required.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Theoretical effects of surface diffused region lifetime models on silicon solar cells

A computer simulation of silicon solar cells has indicated that the combination of band gap reduction due to heavy doping and certain spatial forms of lifetime dependence can combine to form severe limitations on the open-circuit voltage of such cells. The interaction of these effects tends to shift the active region of the diffused surface layer away from the injecting junction, resulting in an increase in the current density injected into the surface region. Reductions in open circuit voltage as great as 10% over models which do not include these effects can be seen.

Dunbar, P. M.↗
DOE OSTI2014

Gallium surface diffusion on GaAs (001) surfaces measured by crystallization dynamics of Ga droplets

We present accurate measurements of Ga cation surface diffusion on GaAs surfaces. The measurement method relies on atomic force microscopy measurement of the morphology of nano–disks that evolve, under group V supply, from nanoscale group III droplets, earlier deposited on the substrate surface. The dependence of the radius of such nano-droplets on crystallization conditions gives direct access to Ga diffusion length. We found an activation energy for Ga on GaAs(001) diffusion E{sub A}=1.31±0.15 eV, a diffusivity prefactor of D₀=0.53(×2.1±1) cm² s⁻¹ that we compare with the values present in literature. The obtained results permit to better understand the fundamental physics governing the motion of group III ad–atoms on III–V crystal surfaces and the fabrication of designable nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Amino Acid Immobilization of Copper Surface Diffusion on Cu(111)

Surface diffusion and molecular self-assembly are two critically important processes in chemistry and nature. Amino acids deposited on a Cu(111) surface driving a separation at the 2D limit between self-assembling molecules and diffusing copper atoms is reported. Since the self-assembling amino acids prefer non-planar, tridentate bonding with neighboring adatoms, they attach to and immobilize diffusing copper adatoms on the surface. This chemical interaction freezes out the copper diffusion causing the condensation of solid copper adatom islands on the surface. Such separation and immobilization are observed for eight different amino acids, suggesting the generality of this phenomenon beyond a single amino acid species. Furthermore, at elevated temperatures, a disruption of the prototypical Ostwald ripening of adatom islands is also observed. Here, these results provide fundamental insight into chiral molecular self-assembly and its interplay with metal atom surface diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Influence of Hydrogen Bonding on the Surface Diffusion of Molecular Glasses: Comparison of Three Triazines

Surface grating decay measurements have been performed on three closely related molecular glasses to study the effect of intermolecular hydrogen bonds on surface diffusion. The three molecules are derivatives of bis(3,5-dimethyl-phenylamino)-1,3,5-triazine and differ only in the functional group R at the 2-position, with R being C 2 H 5 , OCH 3 , and NHCH 3 , and referred to as “Et”, “OMe”, and “NHMe”, respectively. Of the three molecules, NHMe forms more extensive intermolecular hydrogen bonds than Et and OMe and was found to have slower surface diffusion. For Et and OMe, surface diffusion is so fast that it replaces viscous flow as the mechanism of surface grating decay as temperature is lowered. In contrast, no such transition was observed for NHMe under the same conditions, indicating significantly slower surface diffusion. This result is consistent with the previous finding that extensive intermolecular hydrogen bonds slow down surface diffusion in molecular glasses and is attributed to the persistence of hydrogen bonds even in the surface environment. Here, this result is also consistent with the lower stability of the vapor-deposited glass of NHMe relative to those of Et and OMe and supports the view that surface mobility controls the stability of vapor-deposited glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Polyelectrolyte Surface Diffusion in a Nanoslit Geometry

The surface diffusion of poly-l-lysine (PLL) in a planar nanoslit was studied using convex lens-induced confinement (CLiC) single-molecule tracking microscopy. Here, three surface chemistries were employed to understand the interplay of electrostatic and short-range interactions: an amine-functionalized silica surface, an oligo(ethylene oxide) (OEG)-modified surface, and a 1:1 mixture of the two ligands. Effective surface diffusion coefficients increased rapidly with slit height until saturating for slit heights <30 nm. While diffusion at a semi-infinite interface was significantly faster for OEG surfaces, the diffusion coefficient increased most rapidly with slit height for amine-functionalized surfaces, resulting in surface diffusion within very thin slits being nearly independent of surface chemistry. Intermittent random walks were simulated within a planar slit geometry, using experimentally measured parameters obtained from diffusion at a single interface to account for the characteristic short-range interactions between PLL and each surface chemistry, and were in good agreement with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Apparent permeability prediction of organic shale with generalized lattice Boltzmann model considering surface diffusion effect

Gas flow in shale is associated with both organic matter (OM) and inorganic matter (IOM) which contain nano-pores ranging in size from a few to hundreds of nano-meters. In addition to the non-continuum effect which leads to an apparent permeability of gas higher than the intrinsic permeability, the surface diffusion of adsorbed gas in organic pores also can influence the apparent permeability through its own transport mechanism. In this study, a generalized lattice Boltzmann model (GLBM) is employed for gas flow through the reconstructed shale matrix consisting of OM and IOM. The Expectation–Maximization (EM) algorithm is used to assign the pore size distribution to each component, and the dusty gas model (DGM) and generalized Maxwell–Stefan model (GMS) are adopted to calculate the apparent permeability accounting for multiple transport mechanisms including viscous flow, Knudsen diffusion and surface diffusion. Effects of pore radius and pressure on permeability of both IOM and OM as well as effects of Langmuir parameters on OM are investigated. The effect of total organic content and distribution on the apparent permeability of the reconstructed shale matrix at different surface diffusivity is also studied. It is found that the influence of pore size and pressure on the apparent permeability of organic matter is affected by the surface diffusion of adsorbed gas. Furthermore, surface diffusion plays a significant role in determining apparent permeability and the velocity distribution of shale matrix.

02 PETROLEUM↗
DOE OSTI2016

Pore-scale lattice Boltzmann simulation of micro-gaseous flow considering surface diffusion effect

Some recent studies have shown that adsorbed gas and its surface diffusion have profound influence on micro-gaseous flow through organic pores in shale gas reservoirs. Here, a multiple-relaxation-time (MRT) LB model is adopted to estimate the apparent permeability of organic shale and a new boundary condition, which combines Langmuir adsorption theory with Maxwellian diffusive reflection boundary condition, is proposed to capture gas slip and surface diffusion of adsorbed gas. The simulation results match well with previous studies carried out using Molecular Dynamics (MD) and show that Maxwell slip boundary condition fails to characterize gas transport in the near wall region under the influence of the adsorbed gas. The total molar flux can be either enhanced or reduced depending on variations in adsorbed gas coverage and surface diffusion velocity. The effects of pore width, pressure as well as Langmuir properties on apparent permeability of methane transport in organic pores are further studied. It is found that the surface transport plays a significant role in determining the apparent permeability, and the variation of apparent permeability with pore size and pressure is affected by the adsorption and surface diffusion.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2024

Impact of grain boundary and surface diffusion on predicted fission gas bubble behavior and release in UO 2 fuel

In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO 2 nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. Here, we begin with a comprehensive literature review of uranium vacancy and xenon atom diffusivity in UO 2 through the bulk, along GBs, and along surfaces. In our model we represent fast GB and surface diffusion using a heterogeneous diffusivity that is a function of the order parameters that represent bubbles and grains. We find that the GB diffusivity directly impacts the rate of gas release via GB transport, and that the GB diffusivity is likely below 104 times the lower value from Olander and van Uffelen. We also find that the surface diffusivity impacts bubble coalescence and mobility, and that the bubble surface diffusivity is likely below 10 -4 times the value from Zhou and Olander.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1982

Surface diffusion activation energy determination using ion beam microtexturing

The activation energy for impurity atom (adatom) surface diffusion can be determined from the temperature dependence of the spacing of sputter cones. These cones are formed on the surface during sputtering while simultaneously adding impurities. The impurities form clusters by means of surface diffusion, and these clusters in turn initiate cone formation. Values are given for the surface diffusion activation energies for various materials on polycrystalline Cu, Al, Pb, Au, and Ni. The values for different impurity species on each of these substrates are approximately independent of impurity species within the experimental uncertainty, suggesting the absence of strong chemical bonding effects on the diffusion.

Rossnagel, S. M.↗
NASA NTRS1955

Effect of high rotor pressure-surface diffusion on performance of a transonic turbine

The subject turbine was investigated to determine the effect of high rotor pressure-surface diffusion on turbine performance. A comparison of the subject turbine with the most efficient transonic turbine in the present series of investigations showed that the efficiency of the subject turbine was almost as high, the suction-surface diffusion parameter was about the same, and the solidity was reduced by 36 percent. Because the loss per blade increased greatly with an increase in pressure-surface diffusion, the latter is also considered to be an important design consideration.

Miser, James W↗
DOE OSTI2021

Role of surface diffusion in formation of unique reactivity for graphite oxidation: Time-resolved measurements in a pulsed diffusion reactor

Quantification of oxidation kinetics is essential to develop graphitic materials for diverse applications: from refractories found in gas-cooled nuclear reactors to catalysts needed for chemical manufacturing. In this work, using well-defined highly oriented pyrolytic graphite, low-pressure isotopic transient experiments combined with controlled annealing periods, we resolve the role of surface diffusion and quantify oxidation kinetics with nanomole-precision. We observe an unexpected increase in reactivity following annealing which is explained by the role of surface diffusion increasing the probability for trapping mobile oxygen at more reactive edge sites. Here, the locus of adsorption and spillover to the basal plane is distinct from the trapping location creating a more active oxygen species. Isotopic products reflect the population dynamics of oxygen added at the edge and surface diffusion that relocates basal plane oxygen to more reactive edge sites. Since this process proceeds in parallel with direct oxidation reactions, it is not likely to be observed using steady-state or conventional ‘bulk’ characterization techniques. Our unique time-resolved non-equilibrium measurement in a well-defined transport regime, enables observation of three distinct behaviors: short-term deactivation due to the balance of rates in oxygen supply/product formation, reactivity increases due to surface diffusion and longer-term reactivity increase with oxygen accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The systematic study of N/Z dependence on surface diffuseness parameter in the fusion of heavy neutron-rich colliding nuclei

Surface diffuseness parameter used in Woods-Saxon form of potential have been extracted from a large number of experimentally studied neutron-rich fusion cross sections at near barrier energies. The results of our systematic study reveals that the extracted diffuseness parameter depend linearly on the N/Z ratio of the fusing nuclei. Further, we demonstrated that the extracted values of surface diffuseness parameter lies within the range a = 0.40 to 0.77 fm as compared to commonly accepted value form scattering i.e. 0.63 fm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗