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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

NNL.Fe.qSNAP-ZBL.2024.1: A Fe Spectral Neighbor Analysis Potential for Radiation Damage Simulations

The NNL.Fe.qSNAP-ZBL.2024.1 machine-learned potential (MLP) has been generated to support the development of an elemental body-centered cubic (BCC) Fe athermal recombination corrected neutron damage model and simulations of primary recoil atom (PRA) cascades in BCC Fe. This MLP is a quadratic spectral neighbor analysis potential (qSNAP) hybridized with the universal Ziegler-Beirsack-Littmark (ZBL) potential at short-range and is named according to Naval Nuclear Laboratory MLP naming conventions (NNL.material-system.MLP-type.year.version). Training set calculations for Fe are presented along with the subsequent MLP fitting procedure. A key criterion of the fitting procedure is that ZBL describes the short-range interaction with minimal impact on the MLP. The MLP is compared to density functional theory (DFT) predicted properties relevant to radiation damage simulation, including threshold displacement energies, for validation. The NNL.Fe.qSNAP-ZBL.2024.1 potential is considered suitable for molecular dynamics (MD) simulations of radiation defects up to 800 K and PRA cascades in BCC Fe up to around 10 keV. The potential can additionally be used on a limited basis for recoils of 10–20 keV, within which range the emergence of structures outside the training set in cascade simulations may cause system instabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Optimization of selenium in CdZnTeSe quaternary compound for radiation detector applications

X- and gamma-ray detectors are increasingly becoming essential tool for science and technology in various fields include homeland security, nonproliferation, nuclear security, medical imaging, astrophysics, and high energy physics. Cd 1-x Zn x Te 1-y Se y (CZTS) is emerging as a next-generation compound semiconductor for such applications. CZTS was found to possesses a very low concentration of Te inclusions and free from sub-grain boundary networks. Being a quaternary compound with varying alloy composition, optimization of the composition was performed to determine the minimum amount of selenium required to produce CZTS with reduced defects. The optimized composition was found to be x=0.10 and y=0.02, i.e., Cd 0.9 Zn0.1Te 0.98 Se 0.02 , for excellent material properties as a radiation detector. The resulting material was free from sub-grain boundary networks and with a highly reduced concentration of Te inclusions. The bulk dark resistivity obtained was in the range of 1-3x1010 ohm-cm with the highest achieved mobility-lifetime product of ~6.6x10-3 cm2/V for the optimized CZTS composition. Impurity analyses were performed by the Glow Discharge Mass Spectroscopy (GDMS) technique, and the results showed relatively high impurity concentrations compared to commercial detector-grade CdZnTe. Thus, CZTS has room for further improvement with additional purification of the starting materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Luminescence from Self‐Trapped Excitons and Energy Transfers in Vacancy‐Ordered Hexagonal Halide Perovskite Cs 2 HfF 6 Doped with Rare Earths for Radiation Detection

Abstract Compared to halides Cs 2 HfX 6 (X = Cl, Br, I) with a vacancy‐ordered cubic double perovskite structure, the halide Cs 2 HfF 6 (CHF), with a hexagonal Bravais lattice, possesses a higher mass density and chemical stability for radiation detection. Luminescence properties and energy transfer mechanisms of rare‐earths‐doped CHF materials are studied here. The structure of CHF is identified as a new type of vacancy‐ordered hexagonal perovskite, with the same type of building blocks of the double perovskite but stacked with single layers. Density‐functional theory calculations reveal a large bandgap of CHF. A broad emission is observed from the pristine CHF host, which is suggested to be associated with self‐trapped excitons (STEs). A series of rare‐earths‐doped materials are designed utilizing the STE emissions, and efficient energy transfers from STEs and Tb 3+ to Eu 3+ are achieved for tunable emissions. The codoped material shows stable emission under X‐ray irradiation, with 10.2% reduction from its initial emission intensity, associated with possible structural evolution by radiation‐induced deformation of the soft host. The radiation responses of singly and codoped materials are evaluated, and the codoped material is found to be more sensitive to the radiation energy than the singly doped or pristine CHF for radiation detection.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Production and Persistence of Extreme Two-temperature Plasmas in Radiative Relativistic Turbulence

Turbulence is a predominant process for energizing electrons and ions in collisionless astrophysical plasmas, and thus is responsible for shaping their radiative signatures (luminosity, spectra, and variability). To better understand the kinetic properties of a collisionless radiative plasma subject to externally driven turbulence, we investigate particle-in-cell simulations of relativistic plasma turbulence with external inverse Compton cooling acting on the electrons. We find that ions continuously heat up while electrons gradually cool down (due to the net effect of radiation), and hence the ion-to-electron temperature ratio T i /T e grows in time. Furthermore, we show that Ti/Te is limited only by the size and duration of the simulations (reaching ${T}_{i}/{T}_{e}\sim {10}^{3}$), indicating that there are no efficient collisionless mechanisms of electron–ion thermal coupling. This result has implications for models of radiatively inefficient accretion flows, such as observed in the Galactic center and in M87, for which so-called two-temperature plasmas with ${T}_{i}/{T}_{e}\gg 1$ have been invoked to explain their low luminosity. Additionally, we find that electrons acquire a quasi-thermal distribution (dictated by the competition of turbulent particle energization and radiative cooling), while ions undergo efficient nonthermal acceleration (acquiring a harder distribution than in equivalent nonradiative simulations). There is a modest nonthermal population of high-energy electrons that are beamed intermittently in space, time, and direction; these beamed electrons may explain rapid flares in certain high-energy astrophysical systems (e.g., in the Galactic center). These numerical results demonstrate that extreme two-temperature plasmas can be produced and maintained by relativistic radiative turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bulk Motions in the Black Hole Jet Sheath as a Candidate for the Comptonizing Corona

Abstract Using two-dimensional general relativistic resistive magnetohydrodynamic simulations, we investigate the properties of the sheath separating the black hole jet from the surrounding medium. We find that the electromagnetic power flowing through the jet sheath is comparable to the overall accretion power of the black hole. The sheath is an important site of energy dissipation as revealed by the copious appearance of reconnection layers and plasmoid chains. About 20% of the sheath power is dissipated between 2 and 10 gravitational radii. The plasma in the dissipative sheath moves along a nearly paraboloidal surface with transrelativistic bulk motions dominated by the radial component, whose dimensionless 4-velocity is ∼1.2 ± 0.5. In the frame moving with the mean (radially dependent) velocity, the distribution of stochastic bulk motions resembles a Maxwellian with an “effective bulk temperature” of ∼100 keV. Scaling the global simulation to Cygnus X-1 parameters gives a rough estimate of the Thomson optical depth across the jet sheath, ∼0.01–0.1, and it may increase in future magnetohydrodynamic simulations with self-consistent radiative losses. These properties suggest that the dissipative jet sheath may be a viable “coronal” region, capable of upscattering seed soft photons into a hard, nonthermal tail, as seen during the hard states of X-ray binaries and active galactic nuclei.

Sridhar, Navin (ORCID:0000000255199550)↗
NASA NTRS2012

Assessment of Global Cloud Datasets from Satellites: Project and Database Initiated by the GEWEX Radiation Panel

Clouds cover about 70% of the Earth's surface and play a dominant role in the energy and water cycle of our planet. Only satellite observations provide a continuous survey of the state of the atmosphere over the whole globe and across the wide range of spatial and temporal scales that comprise weather and climate variability. Satellite cloud data records now exceed more than 25 years in length. However, climatologies compiled from different satellite datasets can exhibit systematic biases. Questions therefore arise as to the accuracy and limitations of the various sensors. The Global Energy and Water cycle Experiment (GEWEX) Cloud Assessment, initiated in 2005 by the GEWEX Radiation Panel, provided the first coordinated intercomparison of publically available, standard global cloud products (gridded, monthly statistics) retrieved from measurements of multi-spectral imagers (some with multiangle view and polarization capabilities), IR sounders and lidar. Cloud properties under study include cloud amount, cloud height (in terms of pressure, temperature or altitude), cloud radiative properties (optical depth or emissivity), cloud thermodynamic phase and bulk microphysical properties (effective particle size and water path). Differences in average cloud properties, especially in the amount of high-level clouds, are mostly explained by the inherent instrument measurement capability for detecting and/or identifying optically thin cirrus, especially when overlying low-level clouds. The study of long-term variations with these datasets requires consideration of many factors. A monthly, gridded database, in common format, facilitates further assessments, climate studies and the evaluation of climate models.

Stubenrauch, C. J.↗
DOE OSTI2020

Engineering of Lead Selenide Quantum Dot Based Devices and Core/Shell Heterostructures

Near infrared (NIR) emitting colloidal quantum dots (QDs) such as PbSe are interesting materials for implementation in various optoelectronic devices such as solar cells, photodetectors, and radiation detectors. Material properties like size tunable emission wavelengths, facile solution processability, the possibility of carrier multiplication and Auger assisted up-conversion, and high Z number provide PbSe QDs with unique advantages over many currently available commercial materials used in these devices. In this dissertation, after an introduction to QDs in general, we first focus on synthesis of PbSe-based heterostructured QDs for study via optical spectroscopy. PbSe/CdSe QDs synthesized via cation exchange reaction were used as seeds to study the proper conditions for further CdSe or CdS shell growth. Optical spectroscopy studies show that growth of thicker CdSe shells leads to tunable visible emission, while growth of thick CdS shells can greatly increase the photoluminescence quantum yield (PLQY) observed from the intermediate CdSe shell. NIR PL lifetimes can be greatly enhanced by the growth of CdS shells, due to strong delocalization of the hole wavefunction within the PbSe core, while the electron is delocalized throughout the QD including in the CdS shell, resulting in radiative lifetimes in the tens of microseconds. Two pulse delay measurements show that Auger assisted up conversion is also taking place in these engineered QD dot heterostructures. In the sections that follow, we look at QD devices, first with a focus on novel devices fabricated from PbSe QDs, using an amine synthesis method that allows for facile in-solution ligand exchange. QD film mobilities are measured for PbSe QDs capped with various short ionic ligands. Carrier densities in PbSe QD films are calculated from C-V measurements, showing for the first time that carrier densities can be modulated by simply changing the capping ligand. vii Radiation detectors utilizing PbSe QDs capped with KI and NH4I ligands show tangible response to incident alpha radiation. Current output response to alpha radiation is dependent on strength of radiation source and amount of bias voltage applied. In the final section a critical review of hybrid layered 2D-QD photodetectors is presented. In a typical example, PbSe and PbS QDs act as the absorbing layer in phototransistor devices which utilize layered 2D materials such as graphene and transition metal dichalcogenides as transport layers. Resulting devices display high gains and improved directivities compared to QD only and 2D only devices.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Re-evaluation of Dust Absorption and Radiative Forcing of Climate Using Satellite and Ground Based Remote Sensing

Simultaneous spaceborne and ground based measurements of the scattered solar radiation, create a powerful tool for determination of dust absorption and scattering properties. Absorption of solar radiation is a key component in understanding dust impact on radiative forcing at the top of the atmosphere, on the temperature profile and on cloud formation. We use Landsat spaceborne measurements at seven spectral channels in the range of 0.47 to 2.2 microns over Senegal with corresponding measurements of the aerosol spectral optical thickness by ground based sunphotometers, to find that Saharan dust absorption of solar radiation is two to four times smaller than measured in situ and represented in models. Though dust was found to absorb in the blue (single scattering albedo w = 0.88), almost no absorption, w = 0.98, was found for wavelengths > 0.6 microns. The new finding increases by 50% recently estimated solar radiative forcing by dust at the top of the atmosphere and decreases the estimated dust heating of the lower troposphere due to absorption of solar radiation. Dust transported from Asia shows slightly higher absorption for wavelengths under 1 micron, that can be explained by the presence of black carbon from urban/industrial pollution associated with the submicron size mode. In the talk I shall also discuss recent observation of the impact of dust shape on the dust scattering properties.

Kaufman, Yoram↗
NASA NTRS1982

Effect of 1.33 Mev gamma radiation and 0.5 Mev electrons on the mechanical properties of graphite fiber composites

Epoxy/graphite fiber, polyimide/graphite fiber, and polysulfone/graphite fiber composites were exposed to 1.33 Mev gamma irradiation and 0.5 Mev electron bombardment for varying periods of time. The effects of the irradiation treatments on the breaking stress and Young's modulus were studied by a three point bending test. Effects were small; both electron radiation up to 5000 Mrad and gamma radiation up to 350 Mrad resulted in slight increases in both stress and modulus.

Fornes, R. E.↗
DOE OSTI2021

Nonlinear X-ray Optics

Novel X-ray free-electron lasers (XFELs) are capable of producing radiation with unprecedented properties. Specifically, their ultrashort coherent X-ray pulses can generate extreme peak intensities where ordinary rules of light-matter interaction may no longer apply, and nonlinear processes start to become important. XFELs have made it possible to observe some of the most important coherent non-sequential nonlinearities, including X-ray-optical sum frequency generation (SFG), X-ray second harmonic generation (XSHG), two-photon absorption (TPA) and nonlinear two-photon Compton scattering (2PCS). In particular, the 2PCS experiment has led to unexpected results, namely the observation of a substantial anomalous red shift in the energy of photons generated by nonlinear two-photon X-ray Compton scattering in beryllium. The energy shift is in addition to the predicted nonlinear Compton shift and was neither expected from extrapolations from linear X-ray interactions nor from nonlinear effects at optical wavelengths. Our results suggest a novel nonlinear scattering mechanism that can only be observed at high fields at X-ray wavelengths, where the photon energy is a significant fraction of the electron rest mass (and thus a significant momentum transfer to the electron occurs during the scattering) and where the interaction is not dominated by the quiver motion of the electron in the field (ponderomotive potential) as is usually the case at longer (optical) wavelengths. The goal of this research project was the investigation of fundamental nonlinear X-ray-matter interactions. As these processes are typically weak, part of this research is the exploration of more efficient nonlinear X-ray processes by studying novel mechanisms including solid-state effects, the assistance of optical radiation and novel phase-matching techniques. These experiments require extremely large X-ray field strengths, such as produced by XFELs. Nonlinear X-ray effects can lead to important applications in many research fields. For example, it could lead to instantaneous plasma diagnostics for materials in extreme conditions, as a method for combining atomic-scale structural sensitivity with chemical specificity, or as a probe of electron dynamics in solids on the attosecond (1 as = 10 -18 s) time- and Ångstrom (10 -10 m) length scales. In addition, a detailed understanding of nonlinear X-ray matter interactions is crucial for understanding and extending the limits of structural determination at high intensity such as in serial femto-crystallography. The results could have a profound impact on advanced XFEL light sources such as the LCLS-II.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Perspectives and challenges of ultra-high temperature ceramics for fusion plasma-facing applications

Ultra-high temperature ceramics (UHTCs) offer several potential advantages as plasma-facing components (PFCs) in fusion reactors due to their extreme melting points, tailorable thermal conductivity, and attractive unirradiated mechanical properties including fracture toughness comparable or superior to tungsten. Here, recent developments and material properties of UHTCs are briefly reviewed, along with an overview of limited studies on their responses to neutron irradiation and an evaluation of plasma-surface interactions. Five key research pathways, primarily focused on irradiation effects, for advancing UHTCs in PFC applications are discussed: (1) assessing irradiation effects on the coupled thermal–mechanical performance (2) addressing the lack of studies on irradiation, plasma-surface interactions, and their synergistic effects; (3) investigating high-temperature (>1000 °C) neutron irradiation effects critical for PFC performance; (4) optimizing multi-component UHTC compositions or composites to improve thermal or mechanical properties; (5) enhancing radiation resistance to mitigate microcracking and void swelling through strategies such as increasing sink strength by reducing grain size, introducing fine particles, and leveraging complex concentrated alloy concepts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Be₂C as a neutron moderator for molten salt reactors: A first-principles study of structural, electronic, and defect properties

Beryllium carbide (Be 2 C), valued for its high neutron moderation efficiency and low absorption cross section, is a promising high-temperature neutron moderator for molten salt reactors. Its practical adoption, however, demands significant technological maturation, requiring comprehensive theoretical and experimental studies of its response to different conditions, including high temperature and irradiation. Here, we report initial results on the fundamental properties and radiation-induced defects of Be 2 C, focusing on antisites, vacancies, interstitial atoms, and Frenkel pairs in the Be and C sublattices. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we calculate the defects formation and binding energies, evaluating their dependence on the supercell size, charge states, and chemical environment. In general, carbon defects exhibit higher formation energies, greater sensitivity to cell size, and stronger impacts on the density of states compared to beryllium defects, with charged state the effects being more pronounced. Static DFT reveals multiple metastable interstitial configurations, while AIMD identifies ground states as C-C <100> dumbbells and octahedral Be interstitials. In conclusion, the diversity of metastable configurations and defect states complicates the diffusion mechanisms, requiring further molecular dynamics analysis to elucidate the mechanisms and rates of radiation-induced atomic transport, as well as the structural stability of Be2C.

Ab initio modeling↗
DOE OSTI2020

Oxide dispersoid coherency of a ferritic-martensitic 12Cr oxide-dispersion-strengthened alloy under self-ion irradiation

Ferritic-martensitic oxide-dispersion-strengthened (ODS) alloy has shown excellent mechanical property and high radiation tolerance. However, the stability of dispersoids during displacive irradiation in the individual ferritic and martensitic phases is unclear. In this work, the correlation among dispersoid coherency, size, density, and matrix phase are studied in dual-phase 12Cr ODS after 100 peak displacements-per-atom (dpa) irradiation at 475°C, using 3.5 MeV Fe 2+ self-ions. The size and density changes of coherent and incoherent dispersoids were analyzed as a function of irradiation depth. The average dispersoid size decreased after irradiation in both phases, and the large incoherent dispersoids in the tempered martensite phase underwent a more dramatic change than those in the ferrite phase. The dispersoid density significantly increased in the ferrite phase within the irradiated region, mostly resulting in an increase in coherent dispersoid density. On the other hand, only a small change in density was observed in the tempered martensite phase for both coherent and incoherent dispersoids. This study shows that dispersoid evolution is dramatically different in ferrite and tempered martensite phases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Irradiation Effects on Stability of δ-UZr2 phase in U-50 wt% Zr Alloy

U-50wt%Zr is a candidate metallic nuclear fuel with potential application in light water reactors due to its excellent thermal properties and high radiation tolerance. The Zr-rich UZr fuels possess greater swelling resistance and fission gas release characteristics compared with U-rich UZr fuels. In this current study, the δ-phase U-50wt%Zr is proton irradiated at room temperature to 1 displacement per atom (dpa) to provide insights on phase stability under irradiation conditions. High resolution characterization of Transmission Electron Microscopy (TEM) and Atom Probe Tomography (APT) characterization techniques are used to elucidate microstructural changes due to irradiation. TEM and APT results show highly oriented bcc β-Zr-rich platelet precipitates nucleating adjacent to α-U phases inside the UZr 2 matrix. Formation of this platelet morphology is characteristic of Widmänstatten structure which can be attributed to a variety of factors such as differences in thermal expansion coefficient between the phases, grain size, alloy composition, and cooling rate. The phases present are distinctly different than those observed through in situ annealing, but irradiation accelerates diffusion and phase separation kinetics. These microstructural changes in U-50wt%Zr are different from those achieved by pure thermodynamic or high temperature heavy ion irradiation experiments. Finally, our work, together with previous ones, highlight the necessity to study the U-Zr phase diagram under non-equilibrium thermodynamics conditions to support this material's deployment as a viable nuclear fuel form.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Frequency Conversion in a Time-Variant Dielectric Metasurface

The color of light is a fundamental property of electromagnetic radiation; as such, control of the frequency is a cornerstone of modern optics. Nonlinear materials are typically used to generate new frequencies, however the use of time-variant systems provides an alternative approach. Utilizing a metasurface that supports a high-quality factor resonance, we demonstrate that a rapidly shifting refractive index will induce frequency conversion of light that is confined in the nanoresonator meta-atoms. We experimentally observe this frequency conversion and develop a time-dependent coupled mode theory model that well describes the system. Finally, the intersection of high quality-factor resonances, active materials, and ultrafast transient spectroscopy leads to the demonstration of metasurfaces operating in a time-variant regime that enables enhanced control over light–matter interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Enhanced Convective Microphysics Scheme and Its Impacts on Mean Climate in E3SM

Abstract To improve the representation of microphysical processes in convective clouds and their interaction with aerosol and stratiform clouds, a two‐moment convective microphysics parameterization (CMP) scheme developed by Song and Zhang (2011, https://doi.org/10.1029/2010jd014833 ) is upgraded and implemented in E3SM. The new developments include: (a) implementing a parameterization for graupel to enhance the representation of ice‐phase microphysical processes; (b) representing the impact of spatial inhomogeneity of cloud droplets in cumulus ensembles on autoconversion and accretion processes to improve the representation of warm‐rain microphysical processes; (c) implementing a comprehensive Bergeron process parameterization to better represent mixed‐phase microphysical processes; and (d) representing the interactions between ice‐phase microphysics and cloud thermodynamics. Simulations show that the cloud microphysical properties simulated by the CMP are generally in good agreement with observations. It reasonably simulates the changes in droplets effective radius related to precipitation formation in convective clouds, as identified from satellite observations. It also successfully simulates the contrast in these processes between maritime and continental clouds, demonstrating its capability to simulate the impact of aerosols on convection. Analyses of the impact of CMP on climate mean state simulation demonstrate that the CMP slightly improves the simulations of precipitation, cloud macrophysical properties, longwave cloud radiative forcing, zonal wind, and temperature. However, a degradation in shortwave cloud radiative forcing occurs.

GCM↗