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NASA NTRS1991

Charge collected by diffusion from an ion track under mixed boundary conditions

Charge-carrier diffusion from an ion track in a silicon substrate at least a few hundred microns thick is analyzed. The substrate upper surface is treated as reflective except for a small section, intended to represent a reverse-biased junction, which is treated as a sink. Total charge collected by the sink is calculated by assuming transport to be governed by an ambipolar diffusion equation with temporally constant and spatially uniform carrier lifetime and diffusion coefficient. Present results apply to a normally incident track but could easily be generalized to arbitrary track direction. The collected charge is found to depend on track length and on the electrostatic capacitance, rather than the area, of the sink. Theoretical predictions are compared to the results of a numerical simulation called the Poisson and Continuity Equation Solver (PISCES) for three cases and are found to agree within a factor of two in the worst case.

Edmonds, Larry D.↗

NASA NTRS1999

Mesospheric Odd Nitrogen Enhancements During Relativistic Electron Precipitation Events

The behavior of mesospheric odd nitrogen species during and following relativistic and diffuse auroral precipitation events is simulated, Below 75 km nitric oxide is enhanced in proportion to the ion pair production function associated with the electron precipitation and the length of the event. Nitrogen dioxide and nitric acid are also enhanced. At 65 km the percentage of odd nitrogen for N is 0.1%, HNO3 is 1.6%, NO2 is 15%, and NO is 83.3%. Between 75 and 85 km NO is depleted during particle events due to the faster destruction of NO by N relative to the production of NO by N reacting with O2. Recovery of NO depends on transport from the lower thermosphere, where NO is produced in abundant amounts during particle events.

Aikin, A. C.↗

NASA NTRS2008

Multiscale Modeling of Damage Processes in Aluminum Alloys: Grain-Scale Mechanisms

This paper has two goals related to the development of a physically-grounded methodology for modeling the initial stages of fatigue crack growth in an aluminum alloy. The aluminum alloy, AA 7075-T651, is susceptible to fatigue cracking that nucleates from cracked second phase iron-bearing particles. Thus, the first goal of the paper is to validate an existing framework for the prediction of the conditions under which the particles crack. The observed statistics of particle cracking (defined as incubation for this alloy) must be accurately predicted to simulate the stochastic nature of microstructurally small fatigue crack (MSFC) formation. Also, only by simulating incubation of damage in a statistically accurate manner can subsequent stages of crack growth be accurately predicted. To maintain fidelity and computational efficiency, a filtering procedure was developed to eliminate particles that were unlikely to crack. The particle filter considers the distributions of particle sizes and shapes, grain texture, and the configuration of the surrounding grains. This filter helps substantially reduce the number of particles that need to be included in the microstructural models and forms the basis of the future work on the subsequent stages of MSFC, crack nucleation and microstructurally small crack propagation. A physics-based approach to simulating fracture should ultimately begin at nanometer length scale, in which atomistic simulation is used to predict the fundamental damage mechanisms of MSFC. These mechanisms include dislocation formation and interaction, interstitial void formation, and atomic diffusion. However, atomistic simulations quickly become computationally intractable as the system size increases, especially when directly linking to the already large microstructural models. Therefore, the second goal of this paper is to propose a method that will incorporate atomistic simulation and small-scale experimental characterization into the existing multiscale framework. At the microscale, the nanoscale mechanics are represented within cohesive zones where appropriate, i.e. where the mechanics observed at the nanoscale can be represented as occurring on a plane such as at grain boundaries or slip planes at a crack front. Important advancements that are yet to be made include: 1. an increased fidelity in cohesive zone modeling; 2. a means to understand how atomistic simulation scales with time; 3. a new experimental methodology for generating empirical models for CZMs and emerging materials; and 4. a validation of simulations of the damage processes at the nano-micro scale. With ever-increasing computer power, the long-term ability to employ atomistic simulation for the prognosis of structural components will not be limited by computation power, but by our lack of knowledge in incorporating atomistic models into simulations of MSFC into a multiscale framework.

Hochhalter, J. D.↗

DOE OSTI2014

Mapping the particle acceleration in the cool core of the galaxy cluster RX J1720.1+2638

We present new deep, high-resolution radio images of the diffuse minihalo in the cool core of the galaxy cluster RX J1720.1+2638. The images have been obtained with the Giant Metrewave Radio Telescope at 317, 617, and 1280 MHz and with the Very Large Array at 1.5, 4.9, and 8.4 GHz, with angular resolutions ranging from 1'' to 10''. This represents the best radio spectral and imaging data set for any minihalo. Most of the radio flux of the minihalo arises from a bright central component with a maximum radius of ∼80 kpc. A fainter tail of emission extends out from the central component to form a spiral-shaped structure with a length of ∼230 kpc, seen at frequencies 1.5 GHz and below. We find indication of a possible steepening of the total radio spectrum of the minihalo at high frequencies. Furthermore, a spectral index image shows that the spectrum of the diffuse emission steepens with increasing distance along the tail. A striking spatial correlation is observed between the minihalo emission and two cold fronts visible in the Chandra X-ray image of this cool core. These cold fronts confine the minihalo, as also seen in numerical simulations of minihalo formation by sloshing-induced turbulence. All these observations favor the hypothesis that the radio-emitting electrons in cluster cool cores are produced by turbulent re-acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Compositionally graded Fe{sub (1−x)}-Pt{sub (x)} nanowires produced by alternating current electrodeposition into alumina templates

Fe{sub (1−x)}-Pt{sub (x)} (0<x<1) compositionally graded nanowires (50 nm in diameter and 1 µm in length) were fabricated by alternating current (AC) electrodeposition into nanoporous aluminum oxide templates through a systematic approach. The effect of AC electrodeposition parameters such as frequency, voltage and electrolyte concentration on morphology and chemical composition of Fe-Pt alloy nanowires was studied. Based on experimental data, AC sine wave deposition at an intermediate voltage of 12 V{sub rms} and a frequency of 50 Hz, produces nanowires with nearly stoichiometric composition (Fe{sub 42}Pt{sub 58}) and a reasonably good uniformity of pore filling. However, there is a gradual change of composition in Fe-Pt alloy nanowires along the length under certain AC parameters. The observed dependency of alloy composition on the deposition voltage and frequency of AC electrodeposition is explained by an interplay between reduction potentials and diffusion coefficients of Fe and Pt ions which makes FePt system able to access compositionally graded nanowires. Magnetic measurements of nanowires of as-deposited nanowires confirm that maximum coercivity of 1.55 kOe is observed for nearly stoichiometric composition which increases up to 1.81 kOe after thermal annealing at 550 °C. - Graphical abstract: Evaluation of synthesizing extrinsic parameters (such as deposition voltages and frequency) and intrinsic parameters (diffusion coefficient and reduction potential of ion species) in compositionally graded Fe{sub (1−x)}-Pt{sub (x)} nanowires prepared by alternating current electrodeposition into alumina templates.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effects of Tethered Polymers on Dynamics of Nanoparticles in Unentangled Polymer Melts

Polymer-tethered nanoparticles (NPs) are commonly added to a polymer matrix to improve the material properties. Critical to the fabrication and processing of such composites is the mobility of the tethered NPs. Here, we study the motion of tethered NPs in unentangled polymer melts using molecular dynamics simulations, which offer a precise control of the grafted chain length N g and the number z of grafted chains per particle. As Ng increases, there is a crossover from particle-dominated to tethered-chain-dominated terminal diffusion of NPs with the same z. The mean squared displacement of loosely tethered NPs in the case of tethered-chain-dominated terminal diffusion exhibits two subdiffusive regimes at intermediate time scales for small z. The first one at shorter time scales arises from the dynamical coupling of the particle and matrix chains, while the one at longer time scales is due to the participation of the particle in the dynamics of the tethered chains. The friction of loosely grafted chains in unentangled melts scales linearly with the total number of monomers in the chains, as the friction of individual monomers is additive in the absence of hydrodynamic coupling. As more chains are grafted to a particle, hydrodynamic interactions between grafted chains emerge. As a result, there is a nondraining layer of hydrodynamically coupled chain segments surrounding the bare particle. Outside the nondraining layer is a free-draining layer of grafted chain segments with no hydrodynamic coupling. The boundary of the two layers is the stick surface where the shear stress due to the relative melt flow is balanced by the friction between the grafted and melt chains in the interpenetration layer. The stick surface is located further away from the bare surface of the particle with higher grafting density.

42 ENGINEERING↗

DOE OSTI2016

Programmable shape transformation of elastic spherical domes

We investigate mismatch strain driven programmable shape transformation of spherical domes and report the effects of different geometric and structural characteristics on dome behavior in response to applied mismatch strain. We envision a bilayer dome design where the differential swelling of the inner layer with respect to the passive outer layer in response to changes in dome surroundings (such as the introduction of an organic solvent) introduces mismatch strain within the bilayer system and causes dome shape transformation. Finite element analysis reveals that, in addition to snap-through, spherical domes undergo bifurcation buckling and eventually gradual bending to morph into cylinders with increasing mismatch strain. Besides demonstrating how the snap-through energy barrier depends on the spherical dome shape, our analysis identifies three distinct groups of dome geometries based on their mismatch strain-transformed configuration relationships. Our experiments with polymer-based elastic bilayer domes that exhibit differential swelling in organic solvents qualitatively confirm the finite element predictions. We establish that, in addition to externally applied stimuli (mismatch strain), bilayer spherical dome morphing can be tuned and hence programmed through its geometry and structural characteristics. Incorporation of an elastic instability mechanism such as snap-through within the framework of stimuli-responsive functional devices can improve their response time which is otherwise controlled by diffusion. Furthermore, our proposed design guidelines can be used to realize deployable, multi-functional, reconfigurable, and therefore, adaptive structures responsive to a diverse set of stimuli across multiple length scales.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Optical and electrical investigation of a cylindrical diffuse-discharge chamber

More and more attention has been attached to atmospheric-pressure air diffuse plasma due to its enormous potential applications. In this paper, we designed a large-scale, cylindrical diffuse-plasma chamber using wire electrodes and a repetitive nanosecond pulse generator. The plasma chamber can be completely exposed in the open air without any barrier dielectric, and the length of cylindrical plasma chamber was extensible. Using optical and electrical measurements, we investigated the effects of electrode distance, electrode length, pulse repetition frequency, and electrode angle on the uniformity of discharge space. Four discharge regions were distinguished based on different spectral characteristics. Additionally, it was found that the discharge uniformity was improved as the electrode distance decreases, but remained almost constant with the variations of electrode length and pulse repetition frequency. Both of the plasma uniformity and the power density increased significantly as the electrode angle reduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Determination of the Free Charge Carrier Concentration in Boron-Doped Silicon Nanowires Using Attenuated Total Reflection Infrared Spectroscopy

Attenuated total reflection infrared spectroscopy is used to determine the free charge carrier concentration in arrays of silicon nanowires with characteristic transverse sizes of 50–100 nm and a length of the order of 10 μm formed on lightly doped crystalline p-type silicon by metal-assisted chemical etching and subjected to the additional thermal-diffusion doping of boron at temperatures of 850–1000°C. It is found that the free hole concentration in arrays varies from 5 × 10{sup 18} to 3 × 10{sup 19} cm{sup –3} depending on the annealing temperature and is maximal at temperatures of 900–950°C. These results can be used to extend the range of potential application of silicon nanowires in photonics, sensorics, and thermoelectric power converters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Detector calibration using through going and stopping muons in the MicroBooNE LArTPC

The MicroBooNE experiment at Fermilab uses a liquid argon time projection chamber (LArTPC) in the Booster Neutrino Beam to search for anomalous production of electron-neutrino-like events and to study neutrino-argon cross sections in the 1 GeV neutrino energy regime. The detector operates at 0.273 kV/cm drift electric field and its TPC has an active mass of 85 tons of liquid argon. One of the main advantages of the LArTPC technology is its ability to reconstruct both particle track direction and energy with very high precision. Effects such as misconfigured or cross-connected TPC wires, space charge effects, electron attenuation, diffusion, and recombination can worsen the energy resolution of the detector. Therefore the detector calibration is of utmost importance to get the correct dE/dx (energy loss per unit track length) measurement. This is crucial for particle identification and in particular the separation of electrons and photons, essential for oscillation analyses. Here we describe a method developed for MicroBooNE to calibrate the detector by correcting for the above mentioned effects. In this analysis first we make the detector response uniform throughout the detector and time using through-going muons. Next stopping muons are used to determine the energy scale and convert dQ/dx to dE/dx.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1978

Crustal evolution inferred from Apollo magnetic measurements

The topology of lunar remanent fields is investigated by analyzing simultaneous magnetometer and solar wind spectrometer data. The diffusion model proposed by Vanyan (1977) to describe the field-plasma interaction at the lunar surface is extended to describe the interaction with fields characterized by two scale lengths, and the extended model is compared with data from three Apollo landing sites (Apollo 12, 15 and 16) with crustal fields of differing intensity and topology. Local remanent field properties from this analysis are compared with high spatial resolution magnetic maps obtained from the electron reflection experiment. It is concluded that remanent fields over most of the lunar surface are characterized by spatial variations as small as a few kilometers. Large regions (50 to 100 km) of the lunar crust were probably uniformly magnetized early in the evolution of the crust. Smaller scale (5 to 10 km) magnetic sources close to the surface were left by bombardment and subsequent gardening of the upper layers of these magnetized regions. The small scale sized remanent fields of about 100 gammas are measured by surface experiments, whereas the larger scale sized fields of about 0.1 gammas are measured by the orbiting subsatellite experiments.

Dyal, P.↗

NASA NTRS1987

Particle acceleration at shocks - A Monte Carlo method

A Monte Carlo method is presented for the problem of acceleration of test particles at relativistic shocks. The particles are assumed to diffuse in pitch angle as a result of scattering off magnetic irregularities frozen into the fluid. Several tests are performed using the analytic results available for both relativistic and nonrelativistic shock speeds. The acceleration at relativistic shocks under the influence of radiation losses is investigated, including the effects of a momentum dependence in the diffusion coefficient. The results demonstrate the usefulness of the technique in those situations in which the diffusion approximation cannot be employed, such as when relativistic bulk motion is considered, when particles are permitted to escape at the boundaries, and when the effects of the finite length of the particle mean free path are important.

Kirk, J. G.↗

DOE OSTI2020

Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Abstract The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Microstructural Characteristics of HIP-bonded Monolithic Nuclear Fuels with a Diffusion Barrier

Due to the limitation of maximum uranium load achievable by dispersion fuel type, the Global Threat Reduction Initiative (GTRI) is developing an advanced monolithic fuel to convert US high performance research reactors to low-enriched uranium. Hot-isostatic-press bonding was the single process down-selected to bond monolithic U-Mo fuel meat to aluminum alloy cladding. A diffusion barrier was applied to the U–Mo fuel meat by roll-bonding process to prevent extensive interaction between fuel meat and aluminum-alloy cladding. Microstructural characterization was performed on fresh fuel plates fabricated at Idaho National Laboratory. Interfaces between fuel meat, cladding, and diffusion barrier, as well as U–10Mo fuel meat and Al–6061 cladding were characterized by scanning electron microscopy. Preliminary results indicate that the interfaces contain many different phases while decomposition, second phases, and chemical banding were also observed in the fuel meat. The important attributes of the HIP-bonded monolithic fuel are • A typical Zr diffusion barrier of thickness 25 µm • Transverse cross section that exhibits relatively equiaxed grains with an average grain diameter of 10 µm • Chemical banding, in some areas more than 100 µm in length, that is very pronounced in longitudinal (i.e., rolling) direction with Mo concentration varying from 7–13 wt% • Decomposed areas containing plate-shaped low-Mo phase • A typical Zr/cladding interaction layer of thickness 1-2 µm • A visible UZr2 bearing layer of thickness 1-2 µm • Mo-rich precipitates (mainly Mo2Zr, forming a layer in some areas) followed by a Mo-depleted sub-layer between the visible UZr2-bearing layer and the U–Mo matrix • No excessive interaction between cladding and the uncoated fuel edge • Cladding-to-cladding bonding that exhibits no cracks or porosity with second phases high in Mg, Si, and O decorating the bond line. • Some of these attributes might be critical to the irradiation performance of monolithic U-10Mo nuclear fuel. There are several issues or concerns that warrant more detailed study, such as precipitation along cladding-to-cladding bond line, chemical banding, uncovered fuel-zone edge, and interaction layer between U–Mo fuel meat and zirconium. Future post-irradiation examination results will focus, among other things, on identifying in-reactor failure mechanisms and, eventually, directing further fresh fuel characterization efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Measurement and modelling of reactive transport in geological barriers for nuclear waste containment

Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Existing characterisation techniques do not provide complete pore space information for effective modelling, such as pore and throat size distributions and connectivity. Special network models for reactive transport are proposed here using the complimentary character of the pore space and the solid phase. Here, this balances the insufficient characterisation information and provides the means for future mechanical–physical–chemical coupling. The anisotropy and heterogeneity of clays is represented using different length parameters and percentage of pores in different directions. Resulting networks are described as mathematical graphs with efficient discrete calculus formulation of transport. Opalinus Clay (OPA) is chosen as an example. Experimental data for the tritiated water (HTO) and U(VI) diffusion through OPA are presented. Calculated diffusion coefficients of HTO and uranium species are within the ranges of the experimentally determined data in different clay directions. This verifies the proposed pore network model and validates that uranium complexes are diffusing as neutral species in OPA. In the case of U(VI) diffusion the method is extended to account for sorption and convection. Finally, rather than changing pore radii by coarse grained mathematical formula, physical sorption is simulated in each pore, which is more accurate and realistic.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Beyond the universal Dyson singularity for 1-D chains with hopping disorder

We study a simple non-interacting nearest neighbor tight-binding model in one dimension with disorder, where the hopping terms are chosen randomly. This model exhibits a well-known singularity at the band center both in the density of states and localization length. If the probability distribution of the hopping terms is well-behaved, then the singularities exhibit universal behavior, the functional form of which was first discovered by Freeman Dyson in the context of a chain of classical harmonic oscillators. We show here that this universal form can be violated in a tunable manner if the hopping elements are chosen from a divergent probability distribution. We also demonstrate a connection between a breakdown of universality in this quantum problem and an analogous scenario in the classical domain — that of random walks and diffusion with anomalous exponents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Local radiation hydrodynamic simulations of massive star envelopes at the iron opacity peak

We perform three-dimensional radiation hydrodynamic simulations of the structure and dynamics of the radiation-dominated envelopes of massive stars at the location of the iron opacity peak. One-dimensional hydrostatic calculations predict an unstable density inversion at this location, whereas our simulations reveal a complex interplay of convective and radiative transport whose behavior depends on the ratio of the photon diffusion time to the dynamical time. The latter is set by the ratio of the optical depth per pressure scale height, τ{sub 0}, to τ{sub c}=c/c{sub g}, where c{sub g}≈50 km s{sup −1} is the isothermal sound speed in the gas alone. When τ{sub 0}≫τ{sub c}, convection reduces the radiation acceleration and removes the density inversion. The turbulent energy transport in the simulations agrees with mixing length theory and provides its first numerical calibration in the radiation-dominated regime. When τ{sub 0}≪τ{sub c}, convection becomes inefficient and the turbulent energy transport is negligible. The turbulent velocities exceed c{sub g}, driving shocks and large density fluctuations that allow photons to preferentially diffuse out through low-density regions. However, the effective radiation acceleration is still larger than the gravitational acceleration so that the time average density profile contains a modest density inversion. In addition, the simulated envelope undergoes large-scale oscillations with periods of a few hours. The turbulent velocity field may affect the broadening of spectral lines and therefore stellar rotation measurements in massive stars, while the time variable outer atmosphere could lead to variations in their mass loss and stellar radius.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Groundwater recharge mechanism in an integrated tableland of the Loess Plateau, northern China: insights from environmental tracers

Assessing groundwater recharge characteristics (recharge rate, history, mechanisms (piston and preferential flow)) and groundwater age in arid and semi-arid environments remains a difficult but important research frontier. Such assessments are particularly important when the unsaturated zone (UZ) is thick and the recharge rate is limited. This study combined evaluations of the thick UZ with those of the saturated zone and used multiple tracers, such as Cl, NO{sub 3}, Br, {sup 2}H, {sup 18}O, {sup 13}C, {sup 3}H and {sup 14}C, to study groundwater recharge characteristics in an integrated loess tableland in the Loess Plateau, China, where precipitation infiltration is the only recharge source for shallow groundwater. The results indicate that diffuse recharge beneath crops, as the main land use of the study area, is 55–71 mm yr{sup −1} based on the chloride mass balance of soil profiles. The length of time required for annual precipitation to reach the water table is 160–400 yrs. The groundwater is all pre-modern water and paleowater, with corrected {sup 14}C age ranging from 136 to 23,412 yrs. Most of the water that eventually becomes recharge originally infiltrated in July–September. The Cl and NO{sub 3} contents in the upper UZ are considerably higher than those in the deep UZ and shallow groundwater because of recent human activities. The shallow groundwater has not been in hydraulic equilibrium with present near-surface boundary conditions. The homogeneous material of the UZ and relatively old groundwater age imply that piston flow is the dominant recharge mechanism for the shallow groundwater in the tableland.

58 GEOSCIENCES↗