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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing Defect-Seeded and Interfacial Generation Mechanisms of Photoinduced Coherent Phonons with 4D Ultrafast Electron Microscopy

Ultrafast photoexcitation of coherent phonons is driven by an impulsive, collective displacement of constituent atoms from their average equilibrium lattice positions [1]. Models describing the generation of coherent acoustic modes typically invoke the creation of an anisotropic strain profile arising from the relatively instantaneous absorption of an ultrafast laser pulse [2]. If the skin depth is shallow relative to the specimen thickness, a steep tensile strain gradient perpendicular to the surface ($\frac{∂ε}{∂z}$) results. Initial relaxation occurs via rapid contraction of the surface layers followed by subsequent coherent oscillations of the lattice and launch of a train of coherent elastic strain waves [i.e., coherent acoustic phonons (CAPs)]. Macroscopically, responses are generally well-described by constitutive relations as gleaned from data gathered using ultrasonic methods or ultrafast spectroscopies. Furthermore, at the atomic to nanoscale level, individual lattice discontinuities and their impact on CAP behaviors can be modeled using multiscale methods [3,4]. Further, average unit-cell level responses on ultrafast timescales can be probed using femtosecond electron and X-ray scattering [5,6].

Flannigan, David J. [University of Minnesota, Minn↗
DOE OSTI2024

Evidence of short chains in liquid sulfur

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S 8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature T λ , associated with the break-up of S 8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded “interstitial atoms,” with an average coordination number of 0.20 ± 0.005, are also observed in the so-called “forbidden zone” between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. Furthermore, the existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S 8 -ring to chain transition, as proposed by recent molecular dynamics simulations.

Chemical bonding↗
DOE OSTI2020

Destructive PIE and Safety Testing of Six AGR-2 UO 2 Capsule 3 Compacts

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program’s second irradiation experiment (AGR-2) was irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) from June 2010 to October 2013 (Collin 2014). The fuel compacts in this experiment held either tristructural isotropic (TRISO)-coated spherical kernels of uranium oxide (UO2) or TRISO-coated kernels containing both uranium carbide and uranium oxide phases (UCO). There were six separately monitored and controlled capsules in the AGR-2 test train. Capsule 3 held twelve compacts containing UO2-TRISO particles fabricated by BWX Technologies Nuclear Operations Group. The AGR-2 TRISO particles were fabricated in a pilot-scale fluidized-bed chemical vapor deposition (FB-CVD) furnace with a coating chamber inner diameter of 150 mm (Phillips, Barnes, and Hunn 2010), which was a change from the first irradiation experiment (AGR-1) particles that had been coated in a lab-scale FB-CVD coating system with a chamber inner diameter of 50 mm (Lowden 2006). The TRISO particles were overcoated with resinated graphite flake at Oak Ridge National Laboratory (ORNL), and the overcoated particles were pressed into one-inch-long, half-inch-diameter cylinders (Hunn, Montgomery, and Pappano 2010). Each cylindrical compact held an average of 1,543 TRISO particles with 9.6% enriched UO2 kernels that had a nominal diameter of 500 μm (Hunn, Savage, and Silva 2012). Capsule 3 compacts were irradiated to average calculated burnups of 9.01–10.69% fissions per initial metal atom (FIMA), and the average calculated fluences of fast neutrons with energies E n > 0.18 MeV were 3.05–3.53×10 25 n/m 2 (Sterbentz 2014). The calculated time-average, volume-average Capsule 3 compact temperatures were 996–1,062°C. However, Capsule 3 compact temperatures varied several hundred degrees across each compact, and the timeaverage minimum (TA min ) and time-average maximum (TA max ) temperatures were between 889–999°C and 1,072–1,105°C, respectively (Hawkes 2014). After irradiation, the AGR-2 test train was transferred from ATR to the INL Materials and Fuels Complex for inspection and disassembly (Ploger, Demkowicz, and Harp 2015). The initial inspection included dimensional metrology of the compacts and graphite fuel holders. Like all the AGR-2 compacts, the compacts in Capsule 3 shrank slightly during irradiation, as expected, with an average length reduction of 1.07–1.24% and an average diameter reduction of 0.13–0.41%. Post-irradiation examination (PIE) of the capsule components was completed to measure select fission products ( 90 Sr, 110m Ag, 134 Cs, 137 Cs, 144 Ce, and 154 Eu) outside the compacts (Stempien and Demkowicz 2020). This involved gamma counting of the graphite and graphoil spacers at the top and bottom of each capsule, acid leaching for radiochemical analysis of fission products on the metallic capsule components, and burn-leach analysis of the graphite holders. The total amount of 110mAg measured on the Capsule 3 components was 13% of the calculated capsule inventory. This was significantly lower than the amount of 110m Ag measured on the three UCO capsule components, which ranged from 32–70%. The lower 110m Ag release in Capsule 3 was likely due to lower peak temperatures compared with the UCO fuel capsules (Hawkes 2014). Measured inventories of the other select fission products were also lower in Capsule 3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1993

Spectroscopic investigation of a low-power arcjet plume

We report the results of spectroscopic measurements on the exhaust plume from a 1 kW NASA Lewis arcjet operated on simulated ammonia. In particular, we analyze emissions from the Balmer lines of atomic hydrogen and from one of the rotational bands of the NH radical. We find that exit plane temperatures are in the range 2000 to 3500 K, depending on the measurement method, and that the electron density upstream of the exit plane is on the order of 1.5 x 10 exp 14/cu cm as determined by the Stark width of the Balmer-alpha line. Also, we have determined that the average velocity of atomic hydrogen at the exit plane is about 4 km/sec, and that strong acceleration (to 5.5 km/sec) of the flow occurs just beyond the exit plane.

Ruyten, W. M.↗
NASA NTRS1986

A high flux pulsed source of energetic atomic oxygen

The design and demonstration of a pulsed high flux source of nearly monoenergetic atomic oxygen are reported. In the present test setup, molecular oxygen under several atmospheres of pressure is introduced into an evacuated supersonic expansion nozzle through a pulsed molecular beam valve. A 10J CO2 TEA laser is focused to intensities greater than 10 to the 9th W/sq cm in the nozzle throat, generating a laser-induced breakdown with a resulting 20,000-K plasma. Plasma expansion is confined by the nozzle geometry to promote rapid electron-ion recombination. Average O-atom beam velocities from 5-13 km/s at fluxes up to 10 to the 18th atoms/pulse are measured, and a similar surface oxygen enrichment in polyethylene samples to that obtained on the STS-8 mission is found.

Krech, Robert H.↗
DOE OSTI2020

Computational study of the adsorption of bimetallic clusters on alumina substrate

We performed computational investigation of the adsorption of bimetallic Pd 3 M 2 (where M changes from Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) cluster on the hydroxylated alumina surface. Previously, it was shown that small silver cluster can control the rate of discharge at the cathode of lithium-oxygen battery. The gap near the fermi energy was shown to control the oxygen reduction, an important reaction for LiO 2 formation. Controlling the gap would ultimately control the rate of LiO 2 formation. One can vary the size of the cluster to vary the gap, however, this "knob" provides limited variance in the gap. Alloying, in combination with size variation offer a much wider control of the gap, hence the LiO 2 formation. Using Density Functional Theory (DFT), we determined the most stable geometry of the bimetallic clusters Pd 3 M 2 and calculated the binding energies of these clusters on the alumina substrate which ranges from 0.2 eV to 0.25 eV depending upon the composition of the alloy-cluster, its orientation and the adsorption site. We also find that Pd atoms bind strongly with the substrate oxygen atoms with an average short bond-length of about 2.2 angstrom. We explored how the gap at the Fermi level of the system varies as a function of elemental composition and the calculated gap ranges from 0 meV to 90 meV. Charges distribution using Bader analysis was also performed to probe how charges are transferred between the cluster and the substrate. These preliminary results will open the door for more systematic studies of alloy clusters of different size and stoichiometry for Li-O 2 battery cathode design.

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

Size- and temperature-dependent magnetization of iron nanoclusters

In this paper, the magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics simulations coupled to molecular dynamics, using a distance-dependent exchange interaction. Finite-size effects in the total magnetization as well as the influence of the free surface and the surface/core proportion of the nanoclusters are analyzed in detail for a wide temperature range, going beyond the cluster and bulk Curie temperatures. Comparison is made with experimental data and with theoretical models based on the mean-field Ising model adapted to small clusters, and taking into account the influence of low coordinated spins at free surfaces. Our results for the temperature dependence of the average magnetization per atom M (T), including the thermalization of the transnational lattice degrees of freedom, are in very good agreement with available experimental measurements on small Fe nanoclusters. In contrast, significant discrepancies with experiment are observed if the translational degrees of freedom are artificially frozen. The finite-size effects on M (T) are found to be particularly important near the cluster Curie temperature. Simulated magnetization above the Curie temperature scales with cluster size as predicted by models assuming short-range magnetic ordering. Analytical approximations to the magnetization as a function of temperature and size are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers

A reference lattice, away from which elastic distortions induced by the spin texturing of two-dimensional (2D) magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions among identical solenoids that either elongate or compress a (“zero-current”) spring lattice. Applied to a paradigmatic CrSiTe 3 monolayer, the reference is given by the average between the atomic positions of ferromagnetic (FM) and Néel antiferromagnetic (AFM) lattices; such an atomic disposition permits understanding structural distortions and elastic energies due to magnetism readily. Furthermore, the anisotropic speed of sound in the magnetic ground state explains an observed anisotropy of vibrational frequencies on similar magnets. Elastic stiffness constants are reported, too. Magnetic energies in four Ising structural configurations were calculated and the strain needed for those 2D magnets to undergo an AFM to FM quantum phase transition was determined as well.

density functional theory↗
DOE OSTI2022

Micropillar Compression of Additively Manufactured 316L Stainless Steels after 2 MeV Proton Irradiation: A Comparison Study between Planar and Cross-Sectional Micropillars

A micropillar compression study with two different techniques was performed on proton-irradiated additively manufactured (AM) 316L stainless steels. The sample was irradiated at 360 °C using 2 MeV protons to 1.8 average displacement per atom (dpa) in the near-surface region. A comparison study with mechanical test and microstructure characterization was made between planar and cross-sectional pillars prepared from the irradiated surface. While a 2 MeV proton irradiation creates a relatively flat damage zone up to 12 µm, the dpa gradient by a factor of 2 leads to significant dpa uncertainty along the pillar height direction for the conventional planar technique. Cross-sectional pillars can significantly reduce such dpa uncertainty. From one single sample, three cross-sectional pillars were able to show dpa-dependent hardening. Furthermore, post-compression transmission electron microscopy allows the determination of the deformation mechanism of individual micropillars. Cross-sectional micropillar compression can be used to study radiation-induced mechanical property changes with better resolution and less data fluctuation.

transmission electron microscopy↗
NASA NTRS1987

H I superclouds in the inner Galaxy

Atomic hydrogen clouds in the Weaver-Williams 21 cm survey are found in the vicinity of the largest molecular cloud complexes in the first Galactic quadrant. The atomic masses are estimated in several ways, including a new method where the clouds are assumed to be composed of cool clumps immersed in a warm interclump medium. The clouds are found to contain between a million and 40 million solar masses of atoms at an average density of about 9/cu cm. They appear gravitationally bound, their molecular mass fractions decrease from 70 percent to 5 percent with increasing distance from the Galactic center, and they are located in the spiral arms. The importance of these clouds for the large-scale distributions of interstellar mass, molecular fraction, and star formation is discussed.

Elmegreen, Bruce G.↗
NASA NTRS1994

An IUE survey of interstellar H I Ly alpha absorption. 2: Interpretations

We present an analysis of interstellar neutral hydrogen column densities obtained from archival Ly alpha absorption line data toward the complete sample of B2 and hotter stars observed at high spectral resolution with the IUE satellite. The full sample includes 554 stars and more than doubles the number of lines of sight previously observed. Many of the B2 and B1.5 stars exhibit contamination from stellar Ly alpha absorption, and were excluded from the subsequent analysis. The final working sample includes 393 stars. We present statistical averages for a number of quantities derived for the sample. The stars range in distance from 0.12 to 11 kpc with an average distance of 2.1 kpc. Values for average sight-line density range from 0.017 to 8.62 atoms cm(exp -3), with an overall average of 0.23 atoms cm(exp -3). Neutral hydrogen and dust are well correlated, with N(H I)/E(B - V) = 4.93 x 10(exp 21) cm(exp -2) mag(exp -1), and N(H I)/E(Bump) = 2.17 x 10(exp 21) cm(exp -2) mag(exp -1). There is an increase in the H I to dust ratios for the densest sight lines. Evidently, the H I to dust ratios in dense clouds are higher than in the lower density medium between the clouds and in interarm directions. The effect is probably an indication of dust modification in the dense clouds. The H I to dust ratios are approx. 17% smaller for the sight lines to O stars compared to the ratios found toward B stars. We have identified sight lines with anomalously large and small values of N(H I)/E(B - V) and H(H I)/E(Bump). Some of these sight lines are well-known examples of peculiar extinction (i.e., HD 147933 and HD 37061 (NU Ori)). Others are less well known and may provide important new examples of regions with highly modified dust. The number of stars with anomalously low H I to dust ratios is disproportionately larger than the number of stars with anomalously high H I to dust ratios. The distribution of the gas away form the Galactic plane for the sample of objects is complex. For the subset of 375 stars whose lines of sight have a statistically low probablility of intersecting a large cloud, the distribution may be roughly approximated by an exponential density distribution, with a midplane density of 0.366 atoms cm(exp -3), a scale height of 195 pc, and a random logarithmic scattering parameter sigma (sub p) of 0.159 dex. For the same sample of stars, interstellar dust is found to be confined closer to the plane than the H I, with (E(B - V)/r)(sub 0) = 0.257 mag kpc(exp -1), scale height h = 152 pc, and sigma(sub p) = 0.263 dex. The dust distribution is more inhomogeneous than the gas distribution. The observed distribution of H I away from the Galactic plane can also be fitted with a two-component exponential model including the effects of patchiness. Unfortunately, the foreground contamination produced by the cloudy and more confined component of H I makes it difficult to estimate the scale height of the extended component without invoking an independent estimate of its midplane density. Assuming n(sub 2)(0) = 0.16 cm(exp -3) from the Copernicus satellite H I/H(sub 2) survey, we obtain n(sub 1)(0) = 0.247 cm(exp -3), h(sub 1) = 73 PC, and h(sub 2) + 357 pc.

Diplas, Athanassios↗
NASA NTRS1997

Adventures in Technology = Options in Math and Science

All five school systems on the Virginia Peninsula participate with a total of 21 middle schools in the ATOMS program. More than 20,000 students have participated in the pipeline programs since 1989. The focus has been on creating a diverse pool of academically-prepared students. The number of minority students participating has steadily increased, reaching 49.1 % in 1997. Female participation has remained steady at 55.4%. Female and minority participation will continue to receive high priority. The programs were evaluated by means of student, teacher, and counselor surveys. Questionnaires are distributed immediately after each intervention. The respondents are asked questions concerning the appropriateness of the activity, their interest level and change in opinion after the intervention. More than 90% of all students rate each activity as "Interesting" to "Very Interesting." Almost 70 % of students indicate they intend to take additional higher level mathematics courses in high school after participating in the Site and Campus Visits. Between 70 and 80 % (79.3 % after the Career Awareness Activity, 72.0 % after the Industry Site Visit) of students indicated they have a better understanding of why math and science are important school subjects after participation in each ATOMS activity. Comparisons in scores from the Iowa Test of Basic Skills have been made between the ATOMS students and the remainder of the seventh and eighth grade populations. ATOMS students' math and science achievement scores from the fifth grade were near the district average. After participating in ATOMS, students scored significantly higher than their peers. ATOMS students enrolled at TNCC have been identified and are being tracked further for achievement.

Quanty, Michael↗
DOE OSTI2023

Integrated in situ spectroscopic studies on syngas production from partial oxidation of methane catalyzed by atomically dispersed rhodium cations on ceria

Catalytic reforming of methane to produce syngas is an important strategy for producing value-added chemicals. The conventional reforming catalyst relies on supported nickel nanoparticles. Here, in this work, we investigated singly dispersed Rh cations anchored on a CeO 2 catalyst (Rh 1 /CeO 2 ) for high activity and selectivity towards the production of syngas via partial oxidation of methane (POM) in the temperature range of 600–700 °C. The yields of H 2 and CO at 700 °C are 83% and 91%, respectively. The anchored Rh 1 atoms on CeO 2 of Rh 1 /CeO 2 are in the cationic state, and on an average each Rh 1 atom coordinates with 4–5 surface lattice oxygen atoms of CeO 2 . Compared to inert CeO 2 for POM, via the incorporation of single-atom sites, Rh 1 modifies the electronic state of oxygen atoms proximal to the Rh 1 atoms and thus triggers the catalytic activity of CeO 2 . The high activity of single-atom catalyst Rh 1 /CeO 2 suggests that the incorporation of single atoms of transition metals to the surface of a reducible oxide can modulate the electronic state of proximal anions of the oxide support toward forming an electronic state favorable for the selective formation of ideal products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Sodium Atoms in the Lunar Exotail: Observed Velocity and Spatial Distributions

The lunar sodium tail extends long distances due to radiation pressure on sodium atoms in the lunar exosphere. Our earlier observations determined the average radial velocity of sodium atoms moving down the lunar tail beyond Earth along the Sun-Moon-Earth line (i.e., the anti-lunar point) to be 12.4 km/s. Here we use the Wisconsin H-alpha Mapper to obtain the first kinematically resolved maps of the intensity and velocity distribution of this emission over a 15 x times 15 deg region on the sky near the anti-lunar point. We present both spatially and spectrally resolved observations obtained over four nights around new moon in October 2007. The spatial distribution of the sodium atoms is elongated along the ecliptic with the location of the peak intensity drifting 3 degrees east along the ecliptic per night. Preliminary modeling results suggest that the spatial and velocity distributions in the sodium exotail are sensitive to the near surface lunar sodium velocity distribution and that observations of this sort along with detailed modeling offer new opportunities to describe the time history of lunar surface sputtering over several days.

Line, Michael R.↗
NASA NTRS1975

Theoretical investigations of plasma processes in the ion bombardment thruster

A physical model for a thruster discharge was developed, consisting of a spatially diverging plasma sustained electrically between a small ring cathode and a larger ring anode in a cylindrical chamber with an axial magnetic field. The associated boundary-value problem for the coupled partial differential equations with mixed boundary conditions, which describe the electric potential and the plasma velocity fields, was solved in closed form. By means of quantum-mechanical perturbation theory, a formula for the number S(E) of atoms sputtered on the average by an ion of energy E was derived from first principles. The boundary-value problem describing the diffusion of the sputtered atoms through the surrounding rarefied electron-ion plasma to the system surfaces of ion propulsion systems was formulated and treated analytically. It is shown that outer boundary-value problems of this type lead to a complex integral equation, which requires numerical resolution.

Wilhelm, H. E.↗
NASA NTRS2008

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Yamakov, Vesselin↗