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Results for “anisotropic 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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

UO 2 Grain Growth: Developing Phase Field Models for Pore Dragging, Solute Dragging and Anisotropic Grain Boundary Energies

A detailed phase field model for the effect of pore drag on grain growth kinetics was implemented in MARMOT. The model takes into consideration both the curvature-driven grain boundary motion and pore migration by surface diffusion. As such, the model accounts for the interaction between pore and grain boundary kinetics, which tends to retard the grain growth process. Our 2D and 3D simulations demonstrate that the model capture all possible pore-grain boundary interactions proposed in theoretical models. For high enough surface mobility, the pores move along with the migrating boundary as a quasi-rigid-body, albeit hindering its migration rate compared to the pore-free case. For less mobile pores, the migrating boundary can separate from the pores. For the pore-controlled grain growth kinetics, the model predicts a strong dependence of the growth rate on the number of pores, pore size, and surface diffusivity in agreement with theroretical models. An evolution equation for the grain size that includes these parameters was derived and showed to agree well with numerical solution. It shows a smooth transition from boundary-controlled kinetics to pore-controlled kinetics as the surface diffusivity decreases or the number of pores or their size increases. This equation can be utilized in BISON to give accurate estimate for the grain size evolution. This will be accomplished in the near future. The effect of solute drag and anisotropy of grain boundary on grain growth will be investigated in future studies.

36 MATERIALS SCIENCE↗
NASA NTRS1975

On the use of a finite difference method for solving anisotropic scattering problems

A new method of solving the radiative transfer equation is developed in which the scattering and absorption coefficients may have arbitrary variations with depth, and in which both internal (thermal) emission and incident radiation are allowed. Specular and diffuse reflection at both boundaries also is taken into account. The method begins by forming a paired set of coupled first-order differential equations for the symmetric and antisymmetric parts of the radiation field after writing the scattering integral as a numerical quadrature. These differential equations are broken into finite difference form, in which the symmetric and antisymmetric parts of the radiation field are found on alternate grid points. Numerical results for a number of test problems are shown, demonstrating that the method is very fast, that it returns specific intensities and fluxes that are accurate to at least a percent, and that it can be applied to optically thick problems.

Barkstrom, B. R.↗
DOE OSTI2022

A model of thermal creep and annealing in finite domains based on coupled dislocation climb and vacancy diffusion

Here, we develop a framework to investigate thermal creep and annealing in finite domains, where the climb motion of discrete dislocations is coupled to the diffusion of a continuum vacancy field. The model is first formulated in a continuum finite-deformation setting. All governing equations and boundary conditions are obtained from a unified irreversible thermodynamics principle. The resulting model couples a mechanical boundary value problem (BVP), a vacancy diffusion BVP, and the climb and glide motion of the discrete dislocation network within the crystal. The framework is then linearized for implementation in three-dimensional (3D) discrete dislocation dynamics (DDD) simulations for arbitrary anisotropic crystals. A solution scheme is developed based on the superposition principle, which is imposed weakly on the dislocation network to obtain a Galerkin solution for the nodal climb velocities. The framework includes diffusional (Nabarro–Herring) creep deformation as well as dislocation creep by climb-assisted-glide. The method is applied to simulate the annealing of vacancy loops in Al, with good agreement to experimental measurements by Silcox and Hirsch. We further consider the effects of annealing under stress, and of the proximity of the vacancy loops to loaded and free boundaries Simulations in polycrystalline materials are carried out to highlight the effects of the grain size on dislocation climb and vacancy loop annealing. The method is also applied to estimate the creep rate due to climb-assisted glide of jogged-screw dislocations in γ-TiAl, and results are compared to experiments by Viswanathan et al. Finally, we discuss the effects of uniaxial and hydrostatic stresses on the two diffusive deformation pathways of the material, namely Nabarro–Herring creep and dislocation climb.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microstructure, Transport, and Mechanics of Compacted Clay Simulated at the 0.1 μm Scale (1400 Smectite Clay Particles) Using a Coarse-Grained Model with Explicit Counterions

Clay-rich geomaterials play a critical role in many subsurface systems. The macroscale properties of these materials (low permeability, high ionic conductivity, high swelling pressure, etc.) are sensitive to molecular-level adsorption and hydration interactions at clay−water interfaces. Efforts to develop multiscale simulation approaches to predict these properties reveal a scale gap between atomistic simulations (typically limited to systems smaller than 10 nm) and continuum-scale models (which use computational grid elements with dimensions ≳ 10 μm). In this study, we present a coarse-grained (CG) framework that partly bridges this gap by simulating compacted smectite clay assemblages with dimensions of 0.1 μm containing 1,400 clay particles across a range of dry densities (1,050 to 1,850 kg·m −3 ) and Na/Ca counterion compositions (Na fraction ranging from 0.2 to 1). The simulated systems, along with their reconstructed binary three-dimensional pore networks, are used to evaluate the microstructure, pore size distribution, tortuosity, ion diffusivity, and swelling pressure of compacted smectite clay. Results show that our approach captures important features of the mesoscale heterogeneity of compacted clays, including tactoid formation, hierarchical porosity, and anisotropic pore networks. Results also reveal how compaction and counterion composition govern emergent behaviors, including dominant pore sizes, directional transport, and electrochemical response. This work highlights the potential of CG simulations to bridge molecular and continuum scales and to advance geotechnical and environmental applications involving clay-rich materials as well as related nanoporous media such as geopolymers and calcium-silicate-hydrate. However, the results also suggest that accurate prediction of certain microstructural and mechanical properties (e.g., swelling pressure) may require even larger-scale systems on the order of 1 μm.

02 PETROLEUM↗
DOE OSTI2015

Gelation of Fmoc-diphenylalanine is a first order phase transition

We explore the gel transition of the aromatic dipeptide derivative molecule fluorenylmethoxycarbonyl-diphenylalanine (Fmoc-FF). The addition of water to a solution of Fmoc-FF in dimethyl sulfoxide (DMSO) results in increased attractions leading to self-assembly of Fmoc-FF molecules into a space-filling fibrous network. We provide evidence that gel formation is associated with a first order phase transition resulting in nucleation and growth of strongly anisotropic crystals with high aspect ratios. The strength of attraction between Fmoc-FF molecules as a function of water concentration is estimated from long-time self-diffusion measurements using 1H NMR diffusion-ordered spectroscopy (DOSY). The resulting phase behavior follows that observed for a wide range of other crystallizing nanoparticles and small molecules – a result consistent with the short-range nature of the intermolecular attractions. Furthermore, we use NMR to measure the rate of increase in the fraction of bound Fmoc-FF molecules after water is suddenly mixed into the system. We observe a lag time in the formation of the new phase indicative of the existence of a free energy barrier to the formation of a crystal nucleus of critical size. Furthermore, the application of classical nucleation theory for a cylindrical nucleus indicates that one-dimensional crystal growth is driven by an imbalance of the surface energies of the ends and sides of the fiber.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Precise Linker Length and Dynamic Bond Exchange Control Penetrant Diffusion in Dense Vitrimers

Polymer networks with dynamic covalent bonds have been investigated for their self-healing ability, recyclability, and potential as more sustainable materials. Recent results have indicated that in some cases, bond exchange can enhance the transport of penetrants in dense networks, pointing to their potential for separations of membranes. Here, imine dynamic bonds in ethylene oxide (EO) networks with precise linker lengths were synthesized to investigate the transport of N,N′-bis(2,5-di-tert-butylphenyl)-3,4,9,10-perylenedicarboximide (BTBP), a large, anisotropic dye molecule. Networks with mesh sizes smaller than, comparable to, and greater than the size of the penetrant axes were investigated to probe the effects of bond exchange and network confinement on transport. Mesh sizes, which ranged from 0.5 to 1.62 nm, were determined from shear rheology, glass transitions by calorimetry, and probe diffusion coefficients by fluorescence recovery after photobleaching. Permanent networks with identical EO chain lengths were prepared as control samples, and up to a 3 orders of magnitude increase in diffusion coefficient is observed in the dynamic systems for short linkers containing 13 backbone atoms. The longest linkers with 71 backbone atoms show no difference between the permanent and dynamic networks. Linkers shorter than 11 backbone atoms, corresponding to a mesh size smaller than the penetrant small axis, diffusion is no longer observable on the experimental time scale, indicating a sharp cutoff attributed to the precise linkers and narrow mesh size distribution. The dynamic imine exchange time scales were compared to the diffusive hopping times of penetrants and indicate that exchange can occur during a diffusive displacement. Furthermore, these findings provide insights into the factors affecting penetrant transport in dense polymers and inspire the development of next-generation selective polymer membranes.

Diffusion↗
DOE OSTI2017

Relaxation near Supermassive Black Holes Driven by Nuclear Spiral Arms: Anisotropic Hypervelocity Stars, S-stars, and Tidal Disruption Events

Nuclear spiral arms are small-scale transient spiral structures found in the centers of galaxies. Similarly to their galactic-scale counterparts, nuclear spiral arms can perturb the orbits of stars. In the case of the Galactic center (GC), these perturbations can affect the orbits of stars and binaries in a region extending to several hundred parsecs around the supermassive black hole (SMBH), causing diffusion in orbital energy and angular momentum. This diffusion process can drive stars and binaries to close approaches with the SMBH, disrupting single stars in tidal disruption events (TDEs), or disrupting binaries, leaving a star tightly bound to the SMBH and an unbound star escaping the galaxy, i.e., a hypervelocity star (HVS). Here, we consider diffusion by nuclear spiral arms in galactic nuclei, specifically the Milky Way GC. We determine nuclear-spiral-arm-driven diffusion rates using test-particle integrations and compute disruption rates. Our TDE rates are up to 20% higher compared to relaxation by single stars. For binaries, the enhancement is up to a factor of ∼100, and our rates are comparable to the observed numbers of HVSs and S-stars. Our scenario is complementary to relaxation driven by massive perturbers. In addition, our rates depend on the inclination of the binary with respect to the Galactic plane. Therefore, our scenario provides a novel potential source for the observed anisotropic distribution of HVSs. Nuclear spiral arms may also be important for accelerating the coalescence of binary SMBHs and for supplying nuclear star clusters with stars and gas.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Cosmic ray modulation in a random anisotropic magnetic field

Inhomogeneities of the interplanetary magnetic field can be divided into small scale and large scale ones as may be required by the character of the problem of cosmic ray (CR) propagation. CR propagation in stochastic magnetic fields is of diffusion character. The main contribution into the scattering of CR particles is made by their interaction with inhomogeneities of the magnetic field H which have characteristic dimensions 1 of the order of Larmor radius R=cp/eH of particle (p is the absolute value of particle momentum, e is particle charge, c is velocity of light). Scattering of particles on such inhomogeneities leads to their diffusion mostly along a magnetic field with characteristic dimensions of variation in space exceeding the mean free path.

Dorman, L. I.↗
DOE OSTI2025

Evolution of Structural Order and Magnetic Anisotropy in Yb 0.5 (Co 1– x Fe x ) 3 Ge 3 through Doping of a Kagome Lattice

Kagome materials provide fruitful grounds for exploring the intersection of topology and magnetism. In this article, the single crystal growth of Yb 0.5 (Co 1–x Fe x ) 3 Ge 3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) is reported. As Fe is substituted into the Co-containing kagome net, the structure transforms from the disordered Y 0.5 Co 3 Ge 3 /CoSn-type hybrid structure to the ordered HfFe 6 Ge 6 -type structure. Diffusive scattering is observed in all doped concentrations that eventually converge to a single reflection in the Fe end member, ultimately doubling the unit cell along the c-axis. Anisotropic magnetic measurements were performed to evaluate how the magnetism of the kagome lattice is influenced by Fe substitution. Magnetic interactions are primarily observed along the c-axis. Additionally, a reorientation of the magnetic easy axis is observed with increasing Fe incorporation, highlighting how the magnetism of this material can be chemically tuned. Resistivity with unusual behavior observed in the doped compositions is also reported. Furthermore, the rationale behind the structural evolution from disordered to ordered is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Directional Gateway to Metal Oxidation: 3D Chemical Mapping Unfolds Oxygen Diffusional Pathways in Rhodium Nanoparticles

The interaction of oxygen with a reactive metal is ubiquitous, yet the precise atomic-level mechanisms and pathways leading to the formation of a surface oxide are not well-understood. We report oxygen atom distributions inside Rh single nanoparticles using atom probe microscopy (APM) and demonstrate that mainly facets of the ?022¯? crystallographic directions act as oxygen-permeable gateways. The highly anisotropic spatial distribution of incorporated oxygen atoms is in agreement with video-field emission analyses according to which {113} facets of the ?022¯? zones act as portals for subsurface diffusion. In addition to providing a more fundamental understanding of the precursor states to metal corrosion, in particular for the case of nanosized metal particles, our studies are also relevant for heterogeneous catalysis where catalytic activity and selectivity conform to reaction-induced structural changes of metal nanoparticles.

Lambeets, Sten V M.↗
NASA NTRS1979

Evaluation of models to predict insolation on tilted surfaces

An empirical study was performed to evaluate the validity of various insolation models which employ either an isotropic or an anisotropic distribution approximation for sky light when predicting insolation on tilted surfaces. Data sets of measured hourly insolation values were obtained over a 6-month period using pyranometers which received diffuse and total solar radiation on a horizontal plane and total radiation on surfaces tilted toward the equator at 37 degrees and 60 degrees angles above the horizon. Data on the horizontal surfaces were used in the insolation models to predict insolation on the tilted surface; comparisons of measured vs calculated insolation on the tilted surface were examined to test the validity of the sky light approximations. It was found that the Liu-Jordan isotropic distribution model provides a good fit to empirical data under overcast skies but underestimates the amount of solar radiation incident on tilted surfaces under clear and partly cloudy conditions.

Klucher, T. M.↗
DOE OSTI2018

The isotope effect for Mg-Fe interdiffusion in olivine and its dependence on crystal orientation, composition and temperature

Isotopic fractionation associated with diffusion in crystals is the most reliable means of understanding the origin of mineral zoning in igneous and metamorphic rocks. We have experimentally determined the relative diffusivities of iron isotopes in olivine as a function of crystallographic orientation, composition, and temperature. For two isotopes i and j of an element, the isotope effect for diffusion is parameterized as D i /D j = (m j /m i ) β , where β is a dimensionless parameter, and D and m stand for diffusivity and mass, respectively. A series of single crystal diffusion couple experiments were conducted at an oxygen fugacity of QFM – 1.5 at temperatures of 1200, 1300, and 1400 °C. Here, for the Fo 83.4 -Fo 88.8 composition pair, β Fe is isotropic and a value of 0.16 ± 0.09 can be used to describe diffusion along all major crystallographic axes in olivine. Based on our experiments and previously reported coupled Mg-Fe isotopic data, we also estimate β Mg = 0.09 ± 0.05 for this range of olivine composition. For the Fo 88.8 -Fo100 composition pair, β Fe becomes anisotropic with β Fe [100] = 0.11 ± 0.03, β Fe [010 ] = 0.14 ± 0.03 (both within error of the value measured for the Fo83.4-Fo88.8 pair), and β Fe [001] = 0.03 ± 0.03. For Fo# between 83.4 and 100, β Fe [100] and β Fe [010] are thus independent of composition. The reason why βFe [001] transitions from ~0.16 to ~0.03 close to the Mg-endmember is unclear. Over the temperature range studied, a dependence of βFe on temperature was not resolved. General analytical expressions are introduced to calculate isotopic fractionation as a function of distance, time, β, and the concentration contrast between the diffusing media for spherical, cylindrical, and planar geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2016

G11.2−0.3: THE YOUNG REMNANT OF A STRIPPED-ENVELOPE SUPERNOVA

We present results of a 400 ks Chandra observation of the young shell supernova remnant (SNR) G11.2−0.3, containing a pulsar and pulsar-wind nebula (PWN). We measure a mean expansion rate for the shell since 2000 of 0.0277 ± 0.0018% yr{sup −1}, implying an age between 1400 and 2400 yr, and making G11.2−0.3 one of the youngest core-collapse SNRs in the Galaxy. However, we find very high absorption (A{sub V} ∼ 16{sup m} ± 2{sup m}), confirming near-IR determinations and ruling out a claimed association with the possible historical SN of 386 CE. The PWN shows strong jets and a faint torus within a larger, more diffuse region of radio emission and nonthermal X-rays. Central soft thermal X-ray emission is anticorrelated with the PWN; that, and more detailed morphological evidence, indicates that the reverse shock has already reheated all ejecta and compressed the PWN. The pulsar characteristic energy-loss timescale is well in excess of the remnant age, and we suggest that the bright jets have been produced since the recompression. The relatively pronounced shell and diffuse hard X-ray emission in the interior, enhanced at the inner edge of the shell, indicate that the immediate circumstellar medium into which G11.2−0.3 is expanding was quite anisotropic. We propose a possible origin for G11.2−0.3 in a stripped-envelope progenitor that had lost almost all its envelope mass, in an anisotropic wind or due to binary interaction, leaving a compact core whose fast winds swept previously lost mass into a dense irregular shell, and which exploded as a SN cIIb or Ibc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Applying the Velocity Gradient Technique in NGC 1333: Comparison with Dust Polarization Observations

Magnetic fields (B-fields) are ubiquitous in the interstellar medium (ISM), and they play an essential role in the formation of molecular clouds and subsequent star formation. However, B-fields in interstellar environments remain challenging to measure, and their properties typically need to be inferred from dust polarization observations over multiple physical scales. In this work, we seek to use a recently proposed approach called the velocity gradient technique (VGT) to study B-fields in star-forming regions and compare the results with dust polarization observations in different wavelengths. The VGT is based on the anisotropic properties of eddies in magnetized turbulence to derive B-field properties in the ISM. We investigate that this technique is synergistic with dust polarimetry when applied to a turbulent diffused medium for the purpose of measuring its magnetization. Specifically, we use the VGT on molecular line data toward the NGC 1333 star-forming region ( 12 CO, 13 CO, C 18 O, and N 2 H + ), and we compare the derived B-field properties with those inferred from 214 and 850 μm dust polarization observations of the region using Stratospheric Observatory for Infrared Astronomy/High-Resolution Airborne Wide-band Camera Plus and James Clerk Maxwell Telescope/POL-2, respectively. We estimate both the inclination angle and the 3D Alfvénic Mach number M A from the molecular line gradients. Crucially, testing this technique on gravitationally bound, dynamic, and turbulent regions, and comparing the results with those obtained from polarization observations at different wavelengths, such as the plane-of-sky field orientation, is an important test on the applicability of the VGT in various density regimes of the ISM. We in general do not find a close correlation between the velocity gradient inferred orientations and the dust inferred magnetic field orientations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Life prediction and constitutive models for engine hot section anisotropic materials

The development of directionally solidified and single crystal alloys is perhaps the most important recent advancement in hot section materials technology. The objective is to develop knowledge that enables the designer to improve anisotropic gas turbine parts to their full potential. Two single crystal alloys selected were PWA 1480 and Alloy 185. The coatings selected were an overlay coating, PWA 286, and an aluminide diffusion coating, PWA 273. The constitutive specimens were solid and cylindrical; the fatigue specimens were hollow and cylindrical. Two thicknesses of substrate are utilized. Specimens of both thickness (0.4 and 1.5 mm) will be coated and then tested for tensile, creep, and fatigue properties.

Swanson, G. A.↗
DOE OSTI2020

Anomalous Anisotropic Nanoparticle Aggregation in Cu 2 (OH) 3 Br Gels

Aerogels are of interest for their ability to uniformly incorporate nanoscale features into macroscopic assemblies, which enabled applications that require low density, high surface area, and/or bicontinuous networks. The structure of the nanoporous network is intrinsically linked to the macroscopic properties of aerogels. Hence, control of this structure is of paramount importance. Small-angle X-ray scattering (SAXS) is used here to monitor nanoparticle aggregation in situ in Cu 2 (OH) 3 Br aerogels formed via epoxide-assisted gelation. Anomalous anisotropic aggregation is observed in the absence of templating agents and is attributed to the molecular structure of the inorganic nanoparticles themselves. This is a fundamental departure from the models currently used to describe traditional inorganic sol–gel chemistry where nanoparticles are believed to undergo isotropic diffusion- and/or kinetically limited aggregation. Time-resolved SAXS indicates that Cu 2 (OH) 3 Br nanoparticles nucleate rapidly from solution to form unbranched chain-like aggregates rather than branched mass-fractal aggregates. Sizes of primary particles (~1.5 nm) and the chain-like structure of their aggregates are independent of particle concentration (gel density), while rates of particle aggregation, gelation time, and aggregate size are strongly dependent upon particle concentration, which implies that the chemistry of particle formation and the physics of particle aggregation are independent processes. Because the conditions necessary for creating anisotropic structures are not unique to Cu 2 (OH) 3 Br, these results could provide insight into the structure and gelation mechanisms of other inorganic aerogels.

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

Explaining TeV cosmic-ray anisotropies with non-diffusive cosmic-ray propagation

Constraining the behavior of cosmic ray data observed at Earth requires a precise understanding of how the cosmic rays propagate in the interstellar medium. The interstellar medium is not homogeneous; although turbulent magnetic fields dominate over large scales, small coherent regions of magnetic field exist on scales relevant to particle propagation in the nearby Galaxy. Guided propagation through a coherent field is significantly different from random particle diffusion and could be the explanation of spatial anisotropies in the observed cosmic rays. We present a Monte Carlo code to propagate cosmic particle through realistic magnetic field structures. We discuss the details of the model as well as some preliminary studies which indicate that coherent magnetic structures are important effects in local cosmic-ray propagation, increasing the flux of cosmic rays by over two orders of magnitude at anisotropic locations on the sky. Furthermore, the features induced by coherent magnetic structure could be the cause of the observed TeV cosmic-ray anisotropy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Reaction Heterogeneity in LiFePO 4 Agglomerates and the Role of Intercalation-Induced Stress

As an important battery cathode material, reaction distribution in lithium iron phosphate (LiFePO4) has been extensively studied in dispersed particle systems, but remains poorly understood for mesoscopic agglomerates (or secondary particles) that are used in most commercial batteries. Herein, we apply three-dimensional X-ray spectroscopic imaging to characterize the two-phase structure in LiFePO4 secondary particles during electrochemical cycling. (De)lithiated domains are found to not form the commonly assumed core-shell structure but develop highly anisotropic filamentary morphology that is rate independent and symmetric between charging and discharging. Phase-field simulations elucidate that the observed 1D phase growth behavior is not caused by the 1D lithium diffusivity of LiFePO4 but the elastic interaction between primary particles, which gives rise to stronger reaction heterogeneity than dispersed nanoparticles. As a result, uniform lithium (de)intercalation does not occur on the secondary particle surface even at high cycling rates.

36 MATERIALS SCIENCE↗