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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Room temperature sodium diffusion in sodium iron phosphate investigated with neutron scattering

Sodium iron phosphate, Na x FePO 4 , is currently one of the most promising cathode materials for sodium ion batteries. Here we employ a systematic approach using three neutron scattering techniques to investigate temperature dependent properties with a focus on the charge transfer processes. Two distinct Na + diffusive motions are observed with quasielastic neutron scattering, including room temperature motion. These processes correspond to rapid double jumps through extrinsic vacancy sites of ∼6 Å along with the more fundamental nearest neighbor jumps of 3.1 Å. Experimental observations of room temperature ionic diffusion are highly desirable, as the diffusion pathways are naturally well suited for efficient transport. Inelastic neutron scattering was used to probe the vibrational density of states that assist in the ionic and electronic (polaronic) transport processes, which are further supported with density functional theory. Neutron diffraction examines the disordering of the sodium sublattice upon transition to the solid-solution phase, which is believed to enhance the overall kinetics during sodium insertion/extraction. Finally, 57 Fe Mössbauer spectroscopy measurements probes polaron hopping and the local structural evolution that modifies the electron density surrounding the redox active iron sites. This study sheds light on the temperature induced atomic scale dynamics that occur in olivine Na x FePO 4 .

Novak, Eric [Swarthmore College, Swarthmore, PA (U↗
DOE OSTI2018

Methane Diffusion and Adsorption in Shale Rocks: A Numerical Study Using the Dusty Gas Model in TOUGH2/EOS7C-ECBM

Gas production from shale gas reservoirs plays a significant role in satisfying increasing energy demands. Compared with conventional sandstone and carbonate reservoirs, shale gas reservoirs are characterized by extremely low porosity, ultra-low permeability and high clay content. Slip flow, diffusion, adsorption and desorption are the primary gas transport processes in shale matrix, while Darcy flow is restricted to fractures. Understanding methane diffusion and adsorption, and gas flow and equilibrium in the low-permeability matrix of shale is crucial for shale formation evaluation and for predicting gas production. Modeling of diffusion in low-permeability shale rocks requires use of the Dusty gas model (DGM) rather than Fick’s law. The DGM is incorporated in the TOUGH2 module EOS7C-ECBM, a modified version of EOS7C that simulates multicomponent gas mixture transport in porous media. Also included in EOS7C-ECBM is the extended Langmuir model for adsorption and desorption of gases. In this study, a column shale model was constructed to simulate methane diffusion and adsorption through shale rocks. The process of binary CH 4 - N 2 diffusion and adsorption was analyzed. A sensitivity study was performed to investigate the effects of pressure, temperature and permeability on diffusion and adsorption in shale rocks. The results show that methane gas diffusion and adsorption in shale is a slow process of dynamic equilibrium, which can be illustrated by the slope of a curve in CH4mass variation. The amount of adsorption increases with the pressure increase at the low pressure, and the mass change by gas diffusion will decrease due to the decrease in the compressibility factor of the gas. With the elevated temperature, the gas molecules move faster and then the greater gas diffusion rates make the process duration shorter. The gas diffusion rate decreases with the permeability decrease, and there is a limit of gas diffusion if the permeability is less than 1.0×10 -15 m 2 . In conclusion, the results can provide insights for a better understanding of methane diffusion and adsorption in the shale rocks so as to optimize gas production performance of shale gas reservoirs.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2018

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material’s properties. We propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

25 ENERGY STORAGE↗
DOE OSTI2014

Pressure solution creep of random packs of spheres

Abstract We performed numerical calculations of compaction in aggregates of spherical grains, using Lehner and Leroy's (2004, hereinafter LL) constitutive model of pressure solution at grain contacts. That model is founded on a local definition of the thermodynamic driving force and leads to a fully coupled formulation of elastic deformation, dissolution, and diffusive transport along the grain boundaries. The initial geometry of the aggregate was generated by random packing of spheres with a small standard deviation of the diameters. During the simulations, isostatic loading was applied. The elastic displacements at the contacts were calculated according to Digby's (1981) nonlinear contact force model, and deformation by dissolution was evaluated using the LL formulation. The aggregate strain and porosity were tracked as a function of time for fixed temperature, applied effective pressure, and grain size. We also monitored values of the average and standard deviation of total load at each contact, the coordination number for packing, and the statistics of the contact dimensions. Because the simulations explicitly exclude processes such as fracturing, plastic flow, and transport owing to surface curvature, they can be used to test the influence of relative changes in the kinetics of dissolution and diffusion processes caused by contact growth and packing rearrangements. We found that the simulated strain data could be empirically fitted by two successive power laws of the form, ε x ∝ t ξ , where ξ was equal to 1 at very early times, but dropped to as low as 0.3 at longer times. The apparent sensitivity of strain rate to stress found in the simulations was much lower than predicted from constitutive laws that assume a single dominant process driven by average macroscopic loads. Likewise, the apparent activation enthalpy obtained from the simulated data was intermediate between that assumed for dissolution and diffusion, and, further, tended to decrease with time. These results are similar to the experimental observations of Visser et al.'s (2012), who used an aggregate geometry and physical conditions closely resembling the present numerical simulations.

Bernabé, Y.↗
DOE OSTI2020

Se diffusion in CdTe thin films for photovoltaics

Manipulating CdSeTe bandgrading to enhance photocurrent and carrier lifetime is an essential part of high-performance CdTe photovoltaics (PVs). Here, we examine Se diffusion kinetics in single-crystal and polycrystalline CdTe during deposition, thermal annealing, and CdCl 2 treatments. Se distributions are determined by dynamic secondary-ion-mass spectroscopy and Auger electron spectroscopy depth profiling and coupled with electron backscatter diffraction images of the crystalline structure. Effective bulk and grain boundary diffusion coefficients are determined by analytical models and discussed in the context of processing and film morphology. Se is found to diffuse in CdTe at much higher rates during CdCl 2 treatments than with thermal processing alone. GB diffusion also occurs at a significantly faster rate than bulk diffusion. As a result of these two effects, the near interface bulk and GB Se diffusion during CdCl 2 treatments dominates the bandgrading profiles in CdTe PVs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Call attention to using DRT and EIS to quantify the contributions of solid oxide cell components to the total impedance

The contributions of anode and cathode processes to solid oxide fuel cell (SOFC) impedance were studied using electrochemical impedance spectroscopy (EIS) and distribution of relaxation time (DRT). Specifically, the role of gas composition at both anode and cathode was explored in a systematic study aimed at deconvoluting, identifying and quantifying the contributions of different anode and cathode processes. Further, five distinct relaxation time distributions were observed in the DRT spectra; although the peaks were ascribed to diffusion and charge transfer processes at the electrodes, it was found that both electrodes contributed to various peaks at the same time. Moreover, it was found that two distinctive operating conditions could return equivalent DRT spectra. While DRT analysis allows to obtain useful information regarding cell performance, extra consideration is needed when assessing and quantifying anodic and cathodic resistances within the SOFC.

08 HYDROGEN↗
DOE OSTI2022

BEBOP II: sensitivity to sub-Saturn circumbinary planets using radial-velocities

ABSTRACT BEBOP is a radial-velocity survey that monitors a sample of single-lined eclipsing binaries, in search of circumbinary planets by using high-resolution spectrographs. Here, we describe and test the methods we use to identify planetary signals within the BEBOP data and establish how we quantify our sensitivity to circumbinary planets by producing detection limits. This process is made easier and more robust by using a diffusive nested sampler. In the process of testing our methods, we notice that contrary to popular wisdom, assuming circular orbits in calculating detection limits for a radial-velocity survey provides overoptimistic detection limits by up to $40{{\ \rm per\ cent}}$ in semi-amplitude with implications for all radial-velocity surveys. We perform example analyses using three BEBOP targets from our Southern HARPS survey. We demonstrate for the first time a repeated ability to reach a residual root mean squared scatter of $3\, \rm m\, s^{-1}$ (after removing the binary signal), and find that we are sensitive to circumbinary planets with masses down to that of Neptune and Saturn, for orbital periods up to $1000\, \rm d$.

Standing, Matthew R. (ORCID:0000000276088905)↗
DOE OSTI2016

Development and Properties of Advanced Internal Magnesium Infiltration (AIMI) Processed MgB2 Wires

The development, processing, properties, and formation mechanisms of Advanced Internal Magnesium Infiltration (AIMI) MgB2 wires are discussed against a background of the related and original processes, Internal-Magnesium-Diffusion (IMD) and Magnesium-Reactive-Liquid-Infiltration (Mg-RLI). First reviewed are the formation, properties and applications of Mg-RLI bulks as basis for discussions of Mg-RLI-processed and IMD-processed wires. The transition from Mg-RLI- and IMD- to AIMI wires is explained, and the relative performances of powder-in-tube (PIT), IMD and AIMI wires are summarized in the form of an iso-Je diagram of Jc,nb versus Anb/ATOT in which ATOT, Anb, Jc,nb, and Je are, respectively, the wire s cross-sectional area, the area inside the chemical barrier, the critical current (Ic) normalized to Anb, and Ic normalized to ATOT. After the details of AIMI wire fabrication selection of starting powders, dopants, and reaction heat treatments are introduced the report goes on to describe in detail the development of high performance AIMI wires: layer Jcs, fill factors, Jes, and the effects of wire size, multifilamentarization, doping with C, and co-doping with C and Dy2O3. The two-stage mechanism of layer formation in AIMI wires is discussed: first the reactive infiltration of liquid Mg into a porous B pack, a process that terminates with the formation of a dense MgB2 layer; second the slow diffusion of Mg into any remaining B through that MgB2 layer. The report concludes with a brief general discussion of anisotropy, current percolation, and the Jc field dependence of MgB2 wires.

Collings, Prof Edward William↗
DOE OSTI2016

THE DECAY OF A WEAK LARGE-SCALE MAGNETIC FIELD IN TWO-DIMENSIONAL TURBULENCE

We investigate the decay of a large-scale magnetic field in the context of incompressible, two-dimensional magnetohydrodynamic turbulence. It is well established that a very weak mean field, of strength significantly below equipartition value, induces a small-scale field strong enough to inhibit the process of turbulent magnetic diffusion. In light of ever-increasing computer power, we revisit this problem to investigate fluids and magnetic Reynolds numbers that were previously inaccessible. Furthermore, by exploiting the relation between the turbulent diffusion of the magnetic potential and that of the magnetic field, we are able to calculate the turbulent magnetic diffusivity extremely accurately through the imposition of a uniform mean magnetic field. We confirm the strong dependence of the turbulent diffusivity on the product of the magnetic Reynolds number and the energy of the large-scale magnetic field. We compare our findings with various theoretical descriptions of this process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Local Stability and Global Instability in Iron-opaque Disks

The thermal stability of accretion disks and the possibility of seeing a limit-cycle behavior strongly depends on the ability of the disk plasma to cool down. Various processes connected with radiation–matter interaction appearing in hot accretion disk plasma contribute to opacity. For the case of geometrically thin and optically thick accretion disks, we can estimate the influence of several different components of function κ, given by the Roseland mean. In the case of high temperatures of ∼10{sup 7} K, the electron Thomson scattering is dominant. At lower temperatures, atomic processes become important. The slope dlogκ/dlogT can have a locally stabilizing or destabilizing effect on the disk. Although the local MHD simulation postulates the stabilizing influence of the atomic processes, only the global time-dependent model can reveal the global disk stability range estimation. This is due to the global diffusive nature of those processes. In this paper, using the previously tested GLADIS code with a modified prescription of the viscous dissipation, we examine the stabilizing effect of the iron opacity bump.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Formation energy of oxygen vacancies in ZnO determined by investigating thermal behavior of Al and In impurities

Thermal behavior and interacting nature of 100-ppm Al and ∼100-ppt In impurities doped in zinc oxide (ZnO) were investigated by means of the time-differential perturbed angular correlation method with the {sup 111}In(→{sup 111}Cd) probe. Contrasting interactions between Al and In impurities were observed depending on different atmospheric conditions: (1) in air, Al and In impurities irreversibly associate with each other in the process of their thermal diffusion, but (2) in vacuum, their bound state formed in air dissociates by heat treatment at temperatures higher than 873 K, and this process is enhanced with increasing temperature. Detailed investigation of the thermal behavior of the impurities has revealed that the dissociation reaction is triggered by the formation of oxygen vacancies in the vicinity of the locally associated In-Al structure. A unique method to determine the activation energy of the oxygen-vacancy formation is presented with the estimated experimental value of E{sub a} = 0.72(6) eV.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nitrogen mass transfer models for plasma-based low-energy ion implantation

The nitrogen mass transfer process in plasma-based low-energy ion implantation (PBLEII) is theoretically and experimentally studied in order to explore the process mechanism of PBLEII and therefore to optimize the apparatus design and the process conditions. An electron cyclotron resonance (ECR) microwave discharge generates the nitrogen plasma with a high density of 10{sup 11}–10{sup 12} ions/cm{sup 3}, which diffuses downstream to the process chamber along the divergent magnetic field. The nitrogen ions in the plasma implant into the surface and transport to the matrix of an austenitic stainless steel under the low negative pulsed bias of −2 kV at a process temperature of 400 °C. A global plasma model is used to simulate the ECR microwave plasma discharge for a range of working pressures and microwave powers. The fluid models are adopted to calculate the plasma downstream diffusion, the sheath expansion and the low-energy ion implantation on the surface. A nonlinear kinetic discrete model is established to describe the nitrogen transport in the austenitic stainless steel and the results are compared with the experimental measurements. Under an average implantation current density of 0.3–0.6 mA/cm{sup 2}, the surface nitrogen concentration in the range from 18.5 to 29 at. % is a critical factor for the nitrogen transport in the AISI 304 austenitic stainless steel by PBLEII, which accelerates the implanted nitrogen diffusion inward up to 6–12 μm during a nitriding time of 4 h.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantitatively in Situ Imaging Silver Nanowire Hollowing Kinetics

We report the in-situ investigation of the morphological evolution of silver nanowires to hollow silver oxide nanotubes using transmission x-ray microscopy (TXM). Complex silver diffusion kinetics and hollowing process via the Kirkendall effect have been captured in real time. Further quantitative x-ray absorption analysis reveals the difference between the longitudinal and radial diffusions. In conclusion, the diffusion coefficient of silver in its oxide nanoshell is, for the first time, calculated to be 1.2 × 10 -13 cm 2 /s from the geometrical parameters extracted from the TXM images.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A novel interface strengthening layer: Nanoscale AuCu super-structure formed during Au80Sn20/Cu rapid solidification soldering process

Highlights: • The nanoscale AuCu super-structure formed in Au80Sn20/Cu soldering joint. • The phase-transformation diffusion mechanism of Au80Sn20/Cu soldering process was studied. • The orientation relationship of Au80Sn20/Cu intermetallic compounds was investigated. • The interfacial strengthening mechanism of nanoscale AuCu layer was discussed. - Abstract: Phase composition and orientation of intermetallic compounds layers determine the functional and mechanical properties of solder joints. In this paper, interfacial reaction and strengthening mechanism of Au80Sn20/Cu joint by rapid solidification reflow soldering were studied. The Au80Sn20/Cu solder joint by rapid solidification reflow soldering exhibit a superior shear property, and the shear strength reaches up to 90 MPa. It is found that a new nanoscale AuCu super-structure formed in the interfacial intermetallic compounds layer, which is coherent with the [001] Cu substrate. The orientation relationship of Cu matrix/interfacial intermetallic compounds is determined to be [001]{sub Cu}∥[001]{sub AuCu}∥[ 2-bar 4 2-bar 3]{sub (AuCu){sub 5Sn}} and (200){sub Cu}∥(200){sub AuCu}∥(10 1-bar 0){sub (AuCu){sub 5Sn}}. Nanoscale AuCu super-structure influences the interface slip direction and provides interface misfit dislocation, hinder the dislocation movement, lead to the interface strengthening effect. Our finding on nanoscale AuCu super-structure formed during Au80Sn20/Cu soldering process not only sheds light on future research direction but also provides practical guidance to the engineers in solder industry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Formation of titanium carbonitride film by laser treatment: Structural and transport properties

In-plane and Out-of-plane Grazing incidence X-ray diffraction is used to characterize the preferred orientation present in the titanium carbonitride films using ADXRD beamline at INDUS 2 synchrotron radiation source. GIXRD shows the formation of mixture of FCCTiC{sub x}N{sub (1-x)} films for different values of x along with the solid solution. From the in-plane and out-of-plane XRD measurements, we have observed that a specific texture along the c-axis of Ti has been formed during the laser treatment process. Due to the diffusion of C and N into Ti, the resistance of the specimen has been decreases with respect to the resistance of pure Ti sheet. The formed phases are stable and there is no structural relaxation has been observed during annealing process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Study on air ingress phenomena during a depressurization accident of a VHTR - 18632

A depressurization accident is the one of the design-basis accidents of a Very-High-Temperature Reactor (VHTR). When a depressurization accident occurs, air is expected to enter into the reactor pressure vessel from the breach and oxidize in-core graphite structures. Therefore, it is important to understand the mixing processes of different kinds of gases in the stable and unstable stratified fluid layers. In particular, it is also important to examine the influence of localized natural convection and molecular diffusion on the mixing process from a safety viewpoint. Therefore, in order to predict or analyze the air ingress phenomena during a depressurization accident, it is important to develop a method for the prevention of air ingress during an accident. We carried out experiments and numerical analysis using three-dimensional (3D) CFD code to obtain the mixing process of two-component gases and the flow characteristics of localized natural convection. This study also investigated a control method for the natural circulation of air through the injection of helium gas. The numerical model consists of a storage tank and a reverse U-shaped vertical rectangular passage. They are separated by a horizontal partition plate. One sidewall of the high-temperature side vertical passage is heated and the other sidewall is cooled. The low-temperature vertical passage is cooled by ambient air. The experimental procedures and numerical analysis process are as follows. Firstly, the storage tank is filled with heavy gas and the reverse U-shaped vertical passage is filled with a light gas. In the vertical passage of the high-temperature side, localized natural convection is generated by the temperature difference between the vertical walls. These flow characteristics were obtained from the experiments and steady-state analysis. The experiment and analysis began after the partition plate was opened. The results obtained from the experiments were quantitatively simulated using 3D numerical analysis. The two component gases were mixed via molecular diffusion and natural convection. After some time elapsed, natural circulation occurred through the reverse U-shaped vertical passage. These flow characteristics are the same as those of phenomena generated in the passage between a permanent reflector and a pressure vessel wall of the VHTR. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

EVOLUTION OF HIGH-ENERGY PARTICLE DISTRIBUTION IN MATURE SHELL-TYPE SUPERNOVA REMNANTS

Multi-wavelength observations of mature supernova remnants (SNRs), especially with recent advances in γ -ray astronomy, make it possible to constrain energy distribution of energetic particles within these remnants. In consideration of the SNR origin of Galactic cosmic rays and physics related to particle acceleration and radiative processes, we use a simple one-zone model to fit the nonthermal emission spectra of three shell-type SNRs located within 2° on the sky: RX J1713.7−3946, CTB 37B, and CTB 37A. Although radio images of these three sources all show a shell (or half-shell) structure, their radio, X-ray, and γ -ray spectra are quite different, offering an ideal case to explore evolution of energetic particle distribution in SNRs. Our spectral fitting shows that (1) the particle distribution becomes harder with aging of these SNRs, implying a continuous acceleration process, and the particle distributions of CTB 37A and CTB 37B in the GeV range are harder than the hardest distribution that can be produced at a shock via the linear diffusive shock particle acceleration process, so spatial transport may play a role; (2) the energy loss timescale of electrons at the high-energy cutoff due to synchrotron radiation appears to be always a bit (within a factor of a few) shorter than the age of the corresponding remnant, which also requires continuous particle acceleration; (3) double power-law distributions are needed to fit the spectra of CTB 37B and CTB 37A, which may be attributed to shock interaction with molecular clouds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Self-diffusion of protons in H{sub 2}O ice VII at high pressures: Anomaly around 10 GPa

The self-diffusion of ice VII in the pressure range of 5.5–17 GPa and temperature range of 400–425 K was studied using micro Raman spectroscopy and a diamond anvil cell. The diffusion was monitored by observing the distribution of isotope tracers: D{sub 2}O and H{sub 2}{sup 18}O. The diffusion coefficient of hydrogen reached a maximum value around 10 GPa. It was two orders of magnitude greater at 10 GPa than at 6 GPa. Hydrogen diffusion was much faster than oxygen diffusion, which indicates that protonic diffusion is the dominant mechanism for the diffusion of hydrogen in ice VII. This mechanism is in remarkable contrast to the self-diffusion in ice I{sub h} that is dominated by an interstitial mechanism for the whole water molecule. An anomaly around 10 GPa in ice VII indicates that the rate-determining process for the proton diffusion changes from the diffusion of ionic defects to the diffusion of rotational defects, which was suggested by proton conductivity measurements and molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗