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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evaluation of δ-Phase ZrH1.4 to ZrH1.7 Thermal Neutron Scattering Laws Using Ab Initio Molecular Dynamics Simulations

Zirconium hydride is commonly used for next-generation reactor designs due to its excellent hydrogen retention capacity at temperatures below 1000 K. These types of reactors operate at thermal neutron energies and require accurate representation of thermal scattering laws (TSLs) to optimize moderator performance and evaluate the safety indicators for reactor design. In this work, we present an atomic-scale representation of sub-stoichiometric ZrH2−x(0.3≤x≤0.6), which relies on ab initio molecular dynamics (AIMD) in tandem with velocity auto-correlation (VAC) analysis to generate phonon density of states (DOS) for TSL development. The novel NJOY+NCrystal tool, developed by the European Spallation Source community, was utilized to generate the TSL formulations in the A Compact ENDF (ACE) format for its utility in neutron transport software. First, stoichiometric zirconium hydride cross sections were benchmarked with experiments. Then sub-stoichiometric zirconium hydride TSLs were developed. Significant deviations were observed between the new δ-phase ZrH2−x TSLs and the TSLs in the current ENDF release. It was also observed that varying the hydrogen vacancy defect concentration and sites did not cause as significant a change in the TSLs (e.g., ZrH1.4 vs. ZrH1.7) as was caused by the lattice transformation from ϵ- to δ-phase.

42 ENGINEERING↗
DOE OSTI2018

Analysis of impact toughness scatter in simulated coarse-grained HAZ of E550 grade offshore engineering steel from the aspect of crystallographic structure

Highlights: • Crystallographic structure evolution in CGHAZ caused by variation of prior austenite grain size was analyzed quantitatively. • Variant selection rules changed from CP (close-packed plane) to Bain grouping with decreasing of prior austenite grain size. • A possible correlation between impact toughness scatter and crystallographic structure was established. - Abstract: This study aims at providing a new insights into the impact toughness scatter from the aspect of crystallographic structure. It demonstrated that the large impact toughness scatter associated much to the microstructure diversity. The crystallographic structure with evident scatter will display obvious discrepancy. In this work, three groups of samples simulated coarse-grained heat affected zone (CGHAZ) of an offshore engineering steel were obtained at different cooling rates. The Charpy test results showed that the toughness decreases dramatically with the decrease of cooling rate. However, the largest scatter in impact toughness occurred in the sample with medium cooling rate (15 °C/s), which was attributed to the heterogeneity in crystallographic structures. The visualization of crystallographic features showed that the prior austenite grain size has a significant effect on bainitic variant selection, which governed the effective grain size and crack propagation mechanism. CP (close-packed plane) grouping of variants is more likely to take place in large austenite grain, indicating that the size of CP region is larger than Bain zone, and the crack is short and flexural. On the contrary, in smaller austenite grain, Bain grouping of variants that always forms low angle grain boundary and favors crack propagation dominates the transformation, and it will promote the crack to propagate through the entire Bain zone and then yield large long crack. However, these two cases can co-exist in the same sample at medium cooling rate, indicating that the cleavage fracture is controlled by the effective grain size (Bain-zone size) and the scatter in impact toughness is associated much to the proportion and relative location between fine and coarse Bain zones.

36 MATERIALS SCIENCE↗
DOE OSTI2015

FCRD Transmutation Fuels Handbook 2015

Transmutation of minor actinides such as Np, Am, and Cm in spent nuclear fuel is of international interest because of its potential for reducing the long-term health and safety hazards caused by the radioactivity of the spent fuel. One important approach to transmutation (currently being pursued by the DOE Fuel Cycle Research & Development Advanced Fuels Campaign) involves incorporating the minor actinides into U-Pu-Zr alloys, which can be used as fuel in fast reactors. It is, therefore, important to understand the properties of U-Pu-Zr alloys, both with and without minor actinide additions. In addition to requiring extensive safety precautions, alloys containing U and Pu are difficult to study for numerous reasons, including their complex phase transformations, characteristically sluggish phase-transformation kinetics, tendency to produce experimental results that vary depending on the histories of individual samples, and sensitivity to contaminants such as oxygen in concentrations below a hundred parts per million. Many of the experimental measurements were made before 1980, and the level of documentation for experimental methods and results varies widely. It is, therefore, not surprising that little is known with certainty about U-Pu-Zr alloys, and that general acceptance of results sometimes indicates that there is only a single measurement for a particular property. This handbook summarizes currently available information about U, Pu, Zr, and alloys of two or three of these elements. It contains information about phase diagrams and related information (including phases and phase transformations); heat capacity, entropy, and enthalpy; thermal expansion; and thermal conductivity and diffusivity. In addition to presenting information about materials properties, it attempts to provide information about how well the property is known and how much variation exists between measurements. Although the handbook includes some references to publications about modeling, its primary focus is experimental data. Most of the data has been published elsewhere (although scattered throughout numerous references, some quite obscure); however, some data is presented here for the first time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Rupturing of Biological Spores As a Source of Secondary Particles in Amazonia

Airborne biological particles, such as fungal spores and pollen, are ubiquitous in the Earth’s atmosphere and play an important role in the atmospheric environment and climate, impacting air quality, cloud formation, and the Earth’s radiation budget. The atmospheric transformations of airborne biological spores at elevated relative humidity remain poorly understood and their climatic role is uncertain. Using an environmental scanning electron microscope (ESEM), we observed rupturing of Amazonian fungal spores and subsequent release of nanometer to submicron size fragments after exposure to high humidity. We find that fungal fragments contain elements of inorganic salts (e.g., Na and Cl). They are hygroscopic in nature with a growth factor up to 2.3 at 96% relative humidity, thus they may potentially influence cloud formation. Due to their hygroscopic growth, light scattering cross sections of the fragments are enhanced by up to a factor of 10. Furthermore, rupturing of fungal spores at high humidity may explain the bursting events of nanoparticles and may provide insight into new particle formation in Amazonia.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Diffusion of energetic electrons in turbulent plasmas of the solar wind

A method of calculation of the diffusion coefficients D(v) of particles in velocity space, based on the statistical analysis of the motion of a great number of test electrons, is proposed. In the case of Langmuir turbulence developing in plasmas with fluctuating density inhomogeneities such as the solar wind, simulations provide coefficients D(v) which mainly depend on the Langmuir wave spectra and agree well with the analytical predictions D{sub th}(v) of the quasilinear theory of weak turbulence. Nevertheless, some noticeable differences exist with this theory: in the range of phase velocity of the short waves where the main part of the wave energy is concentrated, D(v) is noticeably smaller than D{sub th}(v), due to the scattering, the reflection, and the focusing effects encountered by the Langmuir waves when they interact with the plasma density inhomogeneities. Moreover, the probability of large velocity jumps in the particles’ trajectories essentially exceeds the probability of a Gaussian distribution. These large jumps, which are connected with the waves’ transformation processes, modify the nature of the particle diffusion, which is no more classical. These higher order effects cause the discrepancies observed with the quasilinear theory, which does not take them into account in its perturbative approach. The solar wind plasmas, which present fluctuating density inhomogeneities of noticeable average levels, are a very good laboratory to study such diffusion processes, which can eventually influence significantly on the development of essential physical phenomena, as electromagnetic radio emissions by type III solar radio bursts, for example.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Describing nonequilibrium soft matter with mean field game theory

We demonstrate that combining an emerging approach to game theory with self-consistent mean field theory provides realistic treatments of diblock copolymer phase evolution. We especially examine order-order phase transformations upon quenched temperature change involving hexagonal cylinders, lamellae, and the gyroid. Our findings demonstrate that (i) the game theoretical dynamics produce realistic trajectories for the evolution of the local compositions, (ii) the predicted small-angle scattering follows experimentally observed trends, (iii) nucleation and growth is active when the system is quenched far from the critical point, and (iv) epitaxial growth is manifest. Lastly, to our knowledge, the methodology presented provides the first merger of mean field game theory and statistical mechanics for soft matter systems, giving a new inroad to studying polymer dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Techniques for studying materials under extreme states of high energy density compression

The properties of materials under extreme conditions of pressure and density are of key interest to a number of fields, including planetary geophysics, materials science, and inertial confinement fusion. In geophysics, the equations of state of planetary materials, such as hydrogen and iron, under ultrahigh pressure and density provide a better understanding of their formation and interior structure [Celliers et al., “Insulator-metal transition in dense fluid deuterium,” Science 361, 677–682 (2018) and Smith et al., “Equation of state of iron under core conditions of large rocky exoplanets,” Nat. Astron. 2, 591–682 (2018)]. The processes of interest in these fields occur under conditions of high pressure (100 GPa–100 TPa), high temperature (>3000 K), and sometimes at high strain rates (>103 s−1) depending on the process. With the advent of high energy density (HED) facilities, such as the National Ignition Facility (NIF), Linear Coherent Light Source, Omega Laser Facility, and Z, these conditions are reachable and numerous experimental platforms have been developed. To measure compression under ultrahigh pressure, stepped targets are ramp-compressed and the sound velocity, measured by the velocity interferometer system for any reflector diagnostic technique, from which the stress-density of relevant materials is deduced at pulsed power [M. D. Knudson and M. P. Desjarlais, “High-precision shock wave measurements of deuterium: Evaluation of exchange-correlation functionals at the molecular-to-atomic transition,” Phys. Rev. Lett. 118, 035501 (2017)] and laser [Smith et al., “Equation of state of iron under core conditions of large rocky exoplanets,” Nat. Astron. 2, 591–682 (2018)] facilities. To measure strength under high pressure and strain rates, experimenters measure the growth of Rayleigh–Taylor instabilities using face-on radiography [Park et al., “Grain-size-independent plastic flow at ultrahigh pressures and strain rates,” Phys. Rev. Lett. 114, 065502 (2015)]. The crystal structure of materials under high compression is measured by dynamic x-ray diffraction [Rygg et al., “X-ray diffraction at the national ignition facility,” Rev. Sci. Instrum. 91, 043902 (2020) and McBride et al., “Phase transition lowering in dynamically compressed silicon,” Nat. Phys. 15, 89–94 (2019)]. Medium range material temperatures (a few thousand degrees) can be measured by extended x-ray absorption fine structure techniques, Yaakobi et al., “Extended x-ray absorption fine structure measurements of laser-shocked V and Ti and crystal phase transformation in Ti,” Phys. Rev. Lett. 92, 095504 (2004) and Ping et al., “Solid iron compressed up to 560 GPa,” Phys. Rev. Lett. 111, 065501 (2013), whereas more extreme temperatures are measured using x-ray Thomson scattering or pyrometry. This manuscript will review the scientific motivations, experimental techniques, and the regimes that can be probed for the study of materials under extreme HED conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Negative Ion Drift Time Projection Chamber Development for High-Resolution Tracking

Gas Time Projection Chambers (TPCs) are used extensively in High Energy Physics. Modern micro-pattern gaseous detectors (MPGDs) have made it feasible to construct large-volume TPCs with high readout granularity, so that ionization can be imaged with spatial resolution of order 100 μm or better. A challenge with large TPCs is preserving the track geometry over large drift distances. The reduced diffusion offered by negative ion drift (NID) has long been considered a possible means to scaling up TPCs at reduced cost, but NID has up to now required toxic and often flammable multi-component gas mixtures. A number of recent breakthroughs in the field have, however, led to a resurgence of interest in NID gas TPCs: First, it was found that multiple charge carriers in NID can be utilized to measure the absolute position of primary ionization in the drift direction, yielding a powerful new handle on backgrounds, at zero additional cost. Second, work by one of the PIs has revealed SF6 gas to be a non-toxic, non-flammable, NID gas with suitable minority charge carriers present. Third, preliminary work by the PIs suggests that multiple MPGD technologies work well with SF6. This opens the door to a new generation of large, high-resolution, low-background, low-cost gas TPCs. In this work we will investigate MPGD charge multiplication and charge readout in NID TPCs with SF6 gas. The objectives are to quantify the improvement over electron drift TPCs, and to identify the optimal MPGD types, operational parameters, electronics, and vacuum technologies for future low-background experiments. We will measure low-level detector performance parameters such as gain, gain resolution, and spatial resolution, as well as the resulting higher-level performance parameters such nuclear recoil identification efficiency, gamma-ray background rejection, track angle resolution and recoil energy resolution. The proposed work also includes investigation of acrylic vacuum vessels and collaboration on dedicated charge readout chips, both required for next-generation NID MPGD TPCs. MGPD NID TPCs may prove transformative for applications which require both high readout granularity and large detector volumes, such as the reconstruction of nuclear recoils in the context of large-scale directional dark matter searches, measurements of coherent neutrino-nucleus scattering, and directional neutron detection. While the proposed work is focused on nuclear recoils, the lessons learned will be widely applicable to gas TPCs in HEP, and hence have broad impact.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1975

Mathematical formulation of scatter-free propagation of solar cosmic rays

The observations of strong persistent velocity anisotropies in solar flare events demand a mathematical theory closer to the extreme of scatter-free (deterministic) propagation rather than diffusive (stochastic) transport, since the latter breaks down as inferred mean-free-paths exceed 0.1 AU. Equations are derived for the time-dependent phase-space density, and Laplace transform techniques are used to obtain solutions under rather general conditions. The case of an Archimedean spiral field has been solved numerically, and the results compared with observations from Mariner and Explorer spacecraft of nearly 0.4 MeV proton intensity and anisotropy histories. These can both be replicated if the inner boundary of the modulation region is placed beyond 2 AU.

Nolte, J. T.↗
NASA NTRS1979

Pitch angle distributions of energetic protons near the earth's bow shock

Measurements of energetic protons between about 28 and about 145 keV on ISEE-1 upstream and downstream of the earth's bow shock during times of a radial interplanetary magnetic field are presented. The protons exhibited a slight antisunward flow in the spacecraft system in front of the bow shock and a strong flow along the magnetic field in the spacecraft system in the magnetosheath. Compton-Getting transformations of these anisotropies into the plasma frame of reference have been performed. It is argued that the observations can be explained best in terms of particle acceleration by multiple reflection between the bow shock and upstream scattering centers.

Scholer, M.↗
NASA NTRS2019

The New NASA Ames Infrared Optical Constant Facility. Determinations for Titan Aerosol-, and Exoplanet and Brown Dwarf Cloud Particle Analogs

Here we present a new optical constant facility developed at NASA Ames that will allow the determination of optical constants in the infrared of various materials, analogs of hazes and cloud particles in (exo)planet atmospheres and brown dwarfs. Our facility is composed of a Fourier Transform Infrared (FTIR) spectrometer continuously covering the Near-IR, mid-IR and Far-IR range (from 0.74 to 200 µm), coupled to variable angle transmittance and reflectance accessories that allow the characterization of the scattering properties of nonhomogeneous samples (laboratory planetary aerosol analogs, films, slabs of material, crystals, powders...) over a wide incidence and emittance angle range (0-90 degrees). This permits the angular light distribution in both transmission and reflection measurements to be characterized, enabling the determination of the complex indices of refraction, n and k, over the full NIR-FIR range via modeling of the laboratory observations. The resulting refractive indices are critical input parameters in radiative transfer models, exoplanet and brown dwarf cloud models, protoplanetary disk simulations and other models used for the interpretation of observational data from past, current and future (exo)planetary NASA missions. We will present preliminary data obtained on Titan aerosol analogs produced in the Titan Haze Simulation (THS) experiment on COSmIC, a unique experimental platform developed at NASA Ames that allows the simulation of Titan's complex atmospheric chemistry at Titan-like temperature (200 K). We will also introduce a new study of the optical properties of ammonium-bearing phosphates, potential cloud particles forming in temperate exoplanets and brown dwarfs.

Planetary Science↗
DOE OSTI2023

Exploring the mobility of Cu in bimetallic nanocrystals to promote atomic-scale transformations under a reactive gas environment

Bimetallic nanocrystals (NCs) often show improved catalytic activities compared to their monometallic counterparts, but to optimize the performance it is crucial to understand how they behave under actual reaction conditions, i.e. in gas environments. Here, in this study, we use powder X-ray diffraction (PXRD), total scattering (TS) with pair distribution function (PDF) analysis and in situ high-resolution transmission electron microscopy (HR-TEM) to provide new insights into the atomic-scale behaviour of NC catalysts under a reactive gas environment. By investigating Au, Cu, Pd, PdCu, AuPd and AuCu NCs, we observe that the properties of bimetallic NCs differ significantly from their monometallic counterparts. While metal oxide phases formed for monometallic Pd and Cu under O 2 -exposure, bimetallic PdCu and AuCu NCs showed loss of metallic Cu in the crystalline phases after exposure to O 2 . However, upon introducing the bimetallic NCs to a reducing atmosphere, the Cu was found to reappear and reincorporate into a crystalline phase, forming the initial bimetallic structures. By combining TS, PDF analysis and in situ HR-TEM, we saw that Cu segregates to the NC surfaces or forms small CuO domains under O 2 -exposure. Our results thus indicate that the Cu mobility promotes segregation and formation of CuO along with the formation of a monometallic phase, which ultimately changes the resulting active surface sites of the nanocatalyst. Understanding the dynamical structure–property relations of nanocatalysts is key to enable rational design of efficient and robust catalysts for controlled catalytic reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Comparison of microstructural and mechanical properties of friction stir spot welded ultra-high strength dual phase and complex phase steels

Highlights: • The microstructure and mechanical properties of FSSW of ultra high strength DP and CP steels are compared. • The stir zone (SZ) of CP steel mainly consists of bainite and martensite; no bainite is identified in the SZ of DP steel. • The cooling was not fast enough for the CP steel to suppress the effect of chemical composition on phase transformation. - Abstract: The microstructure and mechanical properties of friction stir spot welding of ultrahigh strength dual phase (DP) and complex phase (DP) steels are compared based on the experimental results. For both DP and CP steels, FSSW joints are successfully fabricated using the same process parameter set. While the microstructure of joints are characterized in detail using scanning electron microscopy, electron back scattered diffraction, and transmission electron microscopy, the mechanical property of joints are evaluated by shear tensile tests. The result of the microstructural analysis shows that the stir zone (SZ) of CP steel mainly consists of bainite and martensite, while no bainite is identified in the SZ of DP steel. The existence of bainite in the SZ of CP steel suggests that the cooling rate, which is nearly identical for both CP and DP steels, was not fast enough to suppress the effect of the alloying composition, particularly that of Mn, on the phase transformation. The result of the present study contributes to the development of solid state joining process of the ultrahigh strength steels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A note on the analytic structure of celestial amplitudes

Celestial amplitudes, obtained by applying Mellin transform and analytic continuation on “ordinary” amplitudes, have interesting properties which may provide useful insights on the underlying theory. Their analytic structures are thus of great interest and need to be better understood. In this paper, we critically examine the analytic structure of celestial amplitudes in a massless low-energy effective field theory. We find that, fixed-order loop contributions, which generate multipoles on the negative β-plane, in general do not provide an accurate description of the analytic structure of celestial amplitudes. By resumming over the leading logarithmic contributions using renormalization group equations (RGEs), we observe much richer analytic structures, which generally contain branch cuts. It is also possible to generate multipoles or shifted single poles if the RGEs satisfy certain relations. Including sub-leading logarithmic contributions is expected to introduce additional corrections to the picture. However, without a new approach, it is difficult to make a general statement since the analytic form of the Mellin transform is challenging to obtain.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Large-scale production of (GeTe) x (AgSbTe 2 ) 100$-$x (x=75, 80, 85, 90) with enhanced thermoelectric properties via gas-atomization and spark plasma sintering

(GeTe) x (AgSbTe 2 ) 100$-$x : TAGS thermoelectrics are an attractive class of materials due to their combination of non-toxicity and good conversion efficiency at mid-temperature ranges. Here in the present work, we have utilized energy and time efficient high-pressure gas atomization and spark-plasma sintering techniques for large-scale preparation of samples with varying composition (i.e., (GeTe) x (AgSbTe 2 ) 100$-$x where x = 75, 80, 85, and 90). High-temperature x-ray diffraction was used to understand the phase transformation mechanism of the as-atomized powders. Detailed high-resolution transmission electron microscopy of the sintered samples revealed the presence of nanoscale precipitates, antiphase, and twin boundaries. The nanoscale twins and antiphase boundaries serve as phonon scattering centers, leading to the reduction of total thermal conductivity in TAGS-80 and 90 samples. The maximum ZT obtained was 1.56 at 623 K for TAGS-90, which was ~94% improvement compared to values previously reported. The presence of the twin boundaries also resulted in a high fracture toughness (K IC ) of the TAGS-90 sample due to inhibition of dislocation movement at the twin boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Machine learning applied to retrieval of temperature and concentration distributions from infrared emission measurements

Inversion of temperature and species concentration distributions from radiometric measurements involves solving nonlinear, ill-posed and high-dimensional problems. Machine Learning methods offer solving such highly nonlinear problems, offering an alternative way to deal with complex and dynamic systems with good flexibility. Here, we present a machine learning approach for retrieving temperatures and species concentrations from spectral infrared emission measurements in combustion systems. The training spectra for the machine learning model were synthesized through calculations from HITEMP 2010 for gas mixtures of CO 2 , H 2 O, and CO. The method was tested for different line-of-sight temperature and concentration distributions, different gas path lengths and different spectral intervals. Experimental validation was carried out by measuring spectral emission from a Hencken flat flame burner with a Fourier-transform infrared spectrometer with different spectral resolutions. The temperature fields above the burner for combustion with equivalence ratios of 𝜙 = 1, 𝜙 = 0.8, and 𝜙 = 1.4 were retrieved and were in excellent agreement with temperatures deduced from Rayleigh scattering thermometry.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Cold atmospheric plasma jet in an axial DC electric field

Cold atmospheric plasma (CAP) jet is currently intensively investigated as a tool for new and potentially transformative cancer treatment modality. However, there are still many unknowns about the jet behavior that requires attention. In this paper, a helium CAP jet is tested in an electrostatic field generated by a copper ring. Using Rayleigh microwave scattering method, some delays of the electron density peaks for different ring potentials are observed. Meanwhile, a similar phenomenon associated with the bullet velocity is found. Chemical species distribution along the jet is analyzed based on the jet optical emission spectra. The spectra indicate that a lower ring potential, i.e., lower DC background electric field, can increase the amount of excited N{sub 2}, N{sub 2}{sup +}, He, and O in the region before the ring, but can decrease the amount of excited NO and HO almost along the entire jet. Combining all the results above, we discovered that an extra DC potential mainly affects the temporal plasma jet properties. Also, it is possible to manipulate the chemical compositions of the jet using a ring with certain electric potentials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗