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DOE OSTI2025

All-optical control of charge-trapping defects in rare-earth doped oxides

Abstract Charge-trapping defects in crystalline solids play important roles in applications ranging from microelectronics, optical storage, sensing and quantum technologies. On one hand, depleting trapped charges in the host matrix reduces charge noise and enhances coherence of solid-state quantum emitters. On the other hand, stable charge traps can enable high-density optical storage systems. Here we report all-optical control of charge-trapping defects via optical charge trapping (OCT) spectroscopy of a rare-earth ion doped oxide (Y 2 O 3 ). Charge trapping is realized by low intensity optical excitation in the 200–375 nm range. Charge detrapping or depletion is carried out by optically stimulated luminescence (OSL) under 532 nm stimulation. Using a Pr-doped Y 2 O 3 polycrystalline ceramic host matrix, we observe charging pathways via the inter-band optical absorption of Y 2 O 3 and via the 4f-5d transitions of Pr 3+ . We demonstrate effective control of the density of trapped charges within the Y 2 O 3 matrix at ambient environment. These results point to a viable method for controlling the local charge environment in rare-earth doped crystals via all-optical means, and pave the way for further development of efficient optical storage technologies with ultrahigh storage capacity, as well as for the localized control of quantum coherence in rare-earth doped solids.

França, Leonardo V. S. [Pritzker School of Molecul↗

DOE OSTI2019

Band-to-band transitions and critical points in the near-infrared to vacuum ultraviolet dielectric functions of single crystal urania and thoria

Band-to-band transition energy parameters for single-crystal actinide samples of uranium oxide and thorium oxide were determined and compared using spectroscopic ellipsometry and critical-point dielectric function analyses. Spectroscopic ellipsometry measurements from the near-infrared to the vacuum ultraviolet spectral region were used to determine the dielectric functions of uranium oxide and thorium oxide. Furthermore, the critical-point structure is similar between UO 2 and ThO 2 but strongly blue shifted for ThO 2 . We find bandgap energies of 2.1 eV and 5.4 eV for UO2 and ThO2, respectively.

42 ENGINEERING↗

DOE OSTI2020

Development of Mockups and Instrumentation for Spent Fuel Drying Tests

The purpose of this report is to provide updates on the experimental components, methodology, and instrumentation under development for use in advanced studies of realistic drying operations conducted on surrogate spent nuclear fuel. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system. Water remaining in canisters upon completion of drying procedures can lead to cladding corrosion, embrittlement, and breaching, as well as fuel degradation. Additional information is needed on the drying process efficacy to help evaluate the potential impacts of water retention on extended longterm dry storage. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates additional, well-designed investigations. Smaller-scale tests that incorporate relevant physics and well-controlled boundary conditions are essential to provide insight and guidance to the simulation of prototypic systems undergoing drying processes. This report describes the implementation of moisture monitoring equipment on a pressurized, submersible system employing a single waterproof, electrically heated spent fuel rod simulator as a demonstration of analytical capabilities during a drying process. A mass spectrometer with specially designed inlets was used to monitor moisture and other gases at 150 kPa to 800 kPa for a test simulating a forced helium dehydration procedure and below 1 torr for tests mimicking a vacuum drying process. The dew point data from the mass spectrometer was found to be in good agreement with a solid-state moisture probe. A distinct advantage of the mass spectrometer system was the capability to directly sample from the hightemperature (>200 °C) head space expected in a prototypic scale experiment where a solid-state moisture probe would suffer considerable loss of accuracy or fail altogether. The operational and analytical experiences gained from this test series are poised to support an expansion to assembly-scale tests at prototypic length. These assemblies are designed to feature prototypic assembly hardware, advanced diagnostics for in situ internal rod pressure monitoring, and failed fuel rod simulators with engineered cladding defects to challenge the drying system with waterlogged fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2017

UAV Inspection of Electrical Transmission Infrastructure with Path Conformance Autonomy and Lidar-Based Geofences NASA Report on UTM Reference Mission Flights at Southern Company Flights November 2016

Flights at low altitudes in close proximity to electrical transmission infrastructure present serious navigational challenges: GPS and radio communication quality is variable and yet tight position control is needed to measure defects while avoiding collisions with ground structures. To advance unmanned aerial vehicle (UAV) navigation technology while accomplishing a task with economic and societal benefit, a high voltage electrical infrastructure inspection reference mission was designed. An integrated air-ground platform was developed for this mission and tested in two days of experimental flights to determine whether navigational augmentation was needed to successfully conduct a controlled inspection experiment. The airborne component of the platform was a multirotor UAV built from commercial off-the-shelf hardware and software, and the ground component was a commercial laptop running open source software. A compact ultraviolet sensor mounted on the UAV can locate 'hot spots' (potential failure points in the electric grid), so long as the UAV flight path adequately samples the airspace near the power grid structures. To improve navigation, the platform was supplemented with two navigation technologies: lidar-to-polyhedron preflight processing for obstacle demarcation and inspection distance planning, and trajectory management software to enforce inspection standoff distance. Both navigation technologies were essential to obtaining useful results from the hot spot sensor in this obstacle-rich, low-altitude airspace. Because the electrical grid extends into crowded airspaces, the UAV position was tracked with NASA unmanned aerial system traffic management (UTM) technology. The following results were obtained: (1) Inspection of high-voltage electrical transmission infrastructure to locate 'hot spots' of ultraviolet emission requires navigation methods that are not broadly available and are not needed at higher altitude flights above ground structures. (2) The sensing capability of a novel airborne UV detector was verified with a standard ground-based instrument. Flights with this sensor showed that UAV measurement operations and recording methods are viable. With improved sensor range, UAVs equipped with compact UV sensors could serve as the detection elements in a self-diagnosing power grid. (3) Simplification of rich lidar maps to polyhedral obstacle maps reduces data volume by orders of magnitude, so that computation with the resultant maps in real time is possible. This enables real-time obstacle avoidance autonomy. Stable navigation may be feasible in the GPS-deprived environment near transmission lines by a UAV that senses ground structures and compares them to these simplified maps. (4) A new, formally verified path conformance software system that runs onboard a UAV was demonstrated in flight for the first time. It successfully maneuvered the aircraft after a sudden lateral perturbation that models a gust of wind, and processed lidar-derived polyhedral obstacle maps in real time. (5) Tracking of the UAV in the national airspace using the NASA UTM technology was a key safety component of this reference mission, since the flights were conducted beneath the landing approach to a heavily used runway. Comparison to autopilot tracking showed that UTM tracking accurately records the UAV position throughout the flight path.

Moore, Andrew J.↗

DOE OSTI2021

Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling

With the worldwide demand for refrigeration and cooling expected to triple, it is increasingly important to search for alternative energy resources to drive the refrigeration cycles with reduced electricity consumption. Recently, adsorption cooling has gained increased attention since energy reallocation in such systems is based on gas adsorption/desorption, which can be driven by waste/natural heat sources. Eco-friendly sorption-based cooling relies on the cyclic transfer of refrigerant gas from a high to low energy state by the pseudo-compression effect resulting from adsorption and desorption. The driving force for energy transfer relies on heat rather than electricity. The performance of a sorption chiller is primarily influenced by this cyclic sorption behavior, which is characterized as the working capacity of the porous sorbent. Thus increases in this working capacity directly translate to a more compact and efficient cooling system. How-ever, a lack of highly effective sorbent/refrigerant pairs lowers cooling performance, and therefore has limited applicability. To this end, synthetic metal-organic frameworks (MOFs) and covalent organic polymers (COPs) possess higher porosity and greater tunability leading to more substantial potential benefits for adsorption, compared to traditional sorbent materials. Similarly, hydrofluorocarbon refrigerants have more favorable applicability given ease of operation above atmospheric pressures due to suitable saturated vapor pressures and boiling points. For these reasons, our work focuses on an ongoing strategy to promote sorption cooling via improvements in the sorbent/refrigerant pair. Specifically, we target the interaction of hydrofluorocarbon refrigerants with MOF/COP materials at a molecular level by interpreting the host-guest chemistry and the role of framework pore topology. These molecular level differences translate to cooling performance, which is described herein. These strategies include engineering framework porosity (i.e., pore size, pore volume) by using elongated organic linkers and stereochemistry control during synthesis; manipulating the sorb-ate/sorbent interaction by introducing functional moieties or unsaturated metal centers to enhance working capacities in narrow pressure ranges; varying pore topology/morphology to impact adsorption isotherm behavior; and leveraging defective sites within the frameworks to further enhance adsorption capability. Here this atomic level understanding of sorb-ate-sorbent interactions is conducted using various in situ experimental techniques such as synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, in situ Fourier transform infrared spectroscopy, and direct sorption energies determinization with calorimetry. Moreover, the experimentally studied interactions and the corresponding adsorption mechanism are corroborated by computational studies using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. Using this approach, we envision the capability to engineer designed frameworks with precise molecular control to target refrigerant molecules and thereby enhance the performance of desired working pairs for sorption-based cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A linear array of position-sensitive virtual Frisch-grid CdZnTe for low-energy gamma rays

Large-area arrays of position-sensitive virtual Frisch-grid CdZnTe (CZT) detectors with enhanced energy resolution and high efficiency have been proposed for spectroscopy and imaging of gamma-ray sources. We present the design and test results of a linear array of such detectors optimized for use in handheld instruments. There are several application areas for such detectors including uranium enrichment measurements, storage monitoring, dosimetry and other nuclear safeguards related tasks. The array configuration provides a large area with minimum number of readout channels, which potentially allows the developers to avoid using ASIC-based readout electronics by substituting it with hybrid preamplifiers followed by digitizers. The array prototype consists of 6 5 x 7 x 25 mm 3 CZT detectors side-oriented with respect to the source to achieve the maximum area. Each detector is furnished with 5 mm-wide charge-sensing pads placed near the anode. As an option, the pads can be grouped together to reduce the number of readout channels. The same can be done with the cathodes. The pads signals are converted into X–Y coordinates and combined with the cathode signals (for the Z coordinates) to give 3D positional information of each interaction point. This information is used to correct the response non-uniformity caused by material inhomogeneity, which allows the developers to use standard grade (unselected) CZT crystals, while retaining high spectroscopic performance.

3D position-sensitive virtual Frisch-grid detector↗

DOE OSTI2018

The Effect of the Composition of a Carrier Gas during the Growth of a Mn delta-Layer on the Electrical and Magnetic Properties of GaAs Structures

The effect of the arsine content (from 0 to 8 μmol), supplied to a reactor together with hydrogen, on the formation of delta-doped gallium-arsenide structures by the pulsed laser sputtering of a Mn target is investigated. It is found that an arsine molar fraction of ~2.5 μmol in the reactor atmosphere during the formation of a Mn delta-doped GaAs layer allows one to obtain single-crystal epitaxial structures with the lowest layer resistance and a ferromagnetic-paramagnetic phase transition temperature of about 40 K. Increasing the arsine content to 8 μmol or the absence of arsine in a hydrogen flow leads to a significant increase in the layer resistance in the temperature range below 150 K and a decrease in the Curie temperature. In the first case, this may be due to partial compensation of the hole conductivity by donor-type defects formed as a result of an excess of arsenic on the growing surface (arsenic atoms in Ga positions or in interstitial positions). In the second case, when no arsine is supplied to the reactor, the growth surface is likely to be enriched with gallium atoms, which makes the incorporation of Mn into the Ga sublattice difficult.

36 MATERIALS SCIENCE↗

NASA NTRS1996

Using naturally occurring polysaccharides to align molecules with nonlinear optical activity

The Biophysics and Advanced Materials Branch of the Microgravity Science and Applications Division at Marshall Space Flight Center has been investigating polymers with the potential for nonlinear optical (NLO) applications for a number of years. Some of the potential applications for NLO materials include optical communications, computing, and switching. To this point the branch's research has involved polydiacetylenes, phthalocyanins, and other synthetic polymers which have inherent NLO properties. The aim of the present research is to investigate the possibility of using naturally occurring polymers such as polysaccharides or proteins to trap and align small organic molecules with useful NLO properties. Ordering molecules with NLO properties enhances 3rd order nonlinear effects and is required for 2nd order nonlinear effects. Potential advantages of such a system are the flexibility to use different small molecules with varying chemical and optical properties, the stability and cost of the polymers, and the ability to form thin, optically transparent films. Since the quality of any polymer films depends on optimizing ordering and minimizing defects, this work is particularly well suited for microgravity experiments. Polysaccharide and protein polymers form microscopic crystallites which must align to form ordered arrays. The ordered association of crystallites is disrupted by gravity effects and NASA research on protein crystal growth has demonstrated that low gravity conditions can improve crystal quality.

Prasthofer, Thomas↗

DOE OSTI2024

Prophylactic treatment with PEGylated bovine IFNλ3 effectively bridges the gap in vaccine-induced immunity against FMD in cattle

Foot-and-mouth disease (FMD) is a vesicular disease of cloven-hoofed animals with devastating economic implications. The current FMD vaccine, routinely used in enzootic countries, requires at least 7 days to induce protection. However, FMD vaccination is typically not recommended for use in non-enzootic areas, underscoring the need to develop new fast-acting therapies for FMD control during outbreaks. Interferons (IFNs) are among the immune system’s first line of defense against viral infections. Bovine type III IFN delivered by a replication defective adenovirus (Ad) vector has effectively blocked FMD in cattle. However, the limited duration of protection—usually only 1–3 days post-treatment (dpt)—diminishes its utility as a field therapeutic. Here, we test whether polyethylene glycosylation (PEGylation) of recombinant bovine IFNλ3 (PEGboIFNλ3) can extend the duration of IFN-induced prevention of FMDV infection in both vaccinated and unvaccinated cattle. We treated groups of heifers with PEGboIFNλ3 alone or in combination with an adenovirus-based FMD O1Manisa vaccine (Adt-O1M) at either 3 or 5 days prior to challenge with homologous wild type FMDV. We found that pre-treatment with PEGboIFNλ3 was highly effective at preventing clinical FMD when administered at either time point, with or without co-administration of Adt-O1M vaccine. PEGboIFNλ3 protein was detectable systemically for >10 days and antiviral activity for 4 days following administration. Furthermore, in combination with Adt-O1M vaccine, we observed a strong induction of FMDV-specific IFNγ+ T cell response, demonstrating its adjuvanticity when co-administered with a vaccine. Our results demonstrate the promise of this modified IFN as a pre-exposure prophylactic therapy for use in emergency outbreak scenarios.

biotherapeutics↗

NASA NTRS2002

Charge Generation and Propagation in Igneous Rocks

Various electrical phenomena have been reported prior to or concurrent with earthquakes such as resistivity changes, ground potentials, electromagnetic (EM), and luminous signals. Doubts have been raised as to whether some of these phenomena are real and indeed precursory. One of the reasons for uncertainty is that, despite decades of intense work, there is still no physically coherent model. Using low- to medium-velocity impacts to measure electrical signals with microsecond time resolution, it has now been observed that when dry gabbro and diorite cores are impacted at relatively low velocities, approximately 100 m/s, highly mobile charge carriers are generated in a small volume near the impact point. They spread through the rocks, causing electric potentials exceeding +400 mV, EM, and light emission. As the charge cloud spreads, the rock becomes momentarily conductive. When a dry granite block is impacted at higher velocity, approximately 1.5 km/s, the propagation of the P and S waves is registered through the transient piezoelectric response of quartz. After the sound waves have passed, the surface of the granite block becomes positively charged, suggesting the same charge carriers as observed during the low-velocity impact experiments, expanding from within the bulk. During the next 2-3 ms the surface potential oscillates, indicating pulses of electrons injected from ground and contact electrodes. The observations are consistent with positive holes, e.g., defect electrons in the O(2-) sublattice, traveling via the O 2p-dominated valence band of the silicate minerals. Before activation, the positive holes lay dormant in the form of electrically inactive positive hole pairs (PHP), chemically equivalent to peroxy links, O3X/OO\XO3, with X=Si(4+), Al(3+), etc. PHPs are introduced into the minerals by way of hydroxyl,O3X-OH, which all nominally anhydrous minerals incorporate when crystallizing in H2O-laden environments. The fact that positive holes can be activated by low-energy impacts, and their attendant sound waves, suggests that they can also be activated by microfracturing. Depending on where in the stressed rock volume the charge carriers are activated, they will form rapidly moving or fluctuating charge clouds that may account for earthquake-related electrical signals and EM emission. Wherever such charge clouds intersect the surface, high fields are expected, causing electric discharges and earthquake lights.

Freund, Friedemann↗

DOE OSTI2019

Nonlinearity from stress corrosion cracking as a function of chloride exposure time using the time reversed elastic nonlinearity diagnostic

The Time Reversed Elastic Nonlinearity Diagnostic (TREND) has a long history of successful nondestructive detection of cracks in solids using nonlinear indicators. Recent research implemented TREND to find stress corrosion cracking (SCC) in the heat-affected zone adjacent to welds in stainless steel. SCC development around welds is likely to occur due to the temperature and chemical exposure of steel canisters housing spent nuclear fuel. The ideal SCC detection technique would quantify the size and extent of the SCC, rather than just locating it, as TREND has been used for in the past. The current paper explores TREND's ability to detect an assumed increase in SCC over time using 13 samples exposed to a magnesium chloride (MgCl 2 ) bath for different lengths of time. The samples are then scanned with TREND and nonlinearity is quantified for each scan point and each sample. The results suggest that TREND can be used to not only locate SCC in the heat-affected zone, but also track an increase in nonlinearity, and thereby an increase in damage, in samples exposed to the MgCl 2 solution for a longer duration.

42 ENGINEERING↗

NASA NTRS2001

Damage Assessment of Creep Tested and Thermally Aged Metallic Alloys Using Acousto-Ultrasonics

In recent years emphasis has been placed on the early detection of material changes experienced in turbine powerplant components. During the scheduled overhaul of a turbine, the current techniques of examination of various hot section components aim to find flaws such as cracks, wear, and erosion, as well as excessive deformations. Thus far, these localized damage modes have been detected with satisfactory results. However, the techniques used to find these flaws provide no information on life until the flaws are actually detected. Major improvements in damage assessment, safety, as well as more accurate life prediction could be achieved if nondestructive evaluation (NDE) techniques could be utilized to sense material changes that occur prior to the localized defects mentioned. Because of elevated temperatures and excessive stresses, turbine components may experience creep behavior. As a result, it is desirable to monitor and access the current condition of such components. Research at the NASA Glenn Research Center involves developing and utilizing an NDE technique that discloses distributed material changes that occur prior to the localized damage detected by the current methods of inspection. In a recent study, creep processes in a nickel-base alloy were the life-limiting condition of interest, and the NDE technique was acousto-ultrasonics (AU). AU is an NDE technique that utilizes two ultrasonic transducers to interrogate the condition of a test specimen. The sending transducer introduces an ultrasonic pulse at a point on the surface of the specimen while a receiving transducer detects the signal after it has passed through the material. The goal of the method is to correlate certain parameters of the detected waveform to characteristics of the material between the two transducers. Here, the waveform parameter of interest is the attenuation due to internal damping for which information is being garnered from the frequency domain. The parameters utilized to indirectly quantify the attenuation are the ultrasonic decay rate as well as various moments of the frequency power spectrum. A new, user-friendly, graphical interface AU system was developed at NASA Glenn. This system is an all-inclusive, multifunction system that controls the sending and receiving ultrasonic transducers as well as all posttest signal analysis. The system's postprocessing software calculates the multiple parameters used to study the material of interest.

Gyekenyesi, Andrew L.↗

DOE OSTI2024

Logistics of defense: The contribution of endomembranes to plant innate immunity

Phytopathogens cause plant diseases that threaten food security. Unlike mammals, plants lack an adaptive immune system and rely on their innate immune system to recognize and respond to pathogens. Plant response to a pathogen attack requires precise coordination of intracellular traffic and signaling. Spatial and/or temporal defects in coordinating signals and cargo can lead to detrimental effects on cell development. The role of intracellular traffic comes into a critical focus when the cell sustains biotic stress. In this review, we discuss the current understanding of the post-immune activation logistics of plant defense. Specifically, we focus on packaging and shipping of defense-related cargo, rerouting of intracellular traffic, the players enabling defense-related traffic, and pathogen-mediated subversion of these pathways. We highlight the roles of the cytoskeleton, cytoskeleton–organelle bridging proteins, and secretory vesicles in maintaining pathways of exocytic defense, acting as sentinels during pathogen attack, and the necessary elements for building the cell wall as a barrier to pathogens. We also identify points of convergence between mammalian and plant trafficking pathways during defense and highlight plant unique responses to illustrate evolutionary adaptations that plants have undergone to resist biotic stress.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

All-perovskite tandem solar cells with improved grain surface passivation

All-perovskite tandem solar cells hold the promise of surpassing the efficiency limits of single-junction solar cells; however, until now, the best-performing all-perovskite tandem solar cells have exhibited lower certified efficiency than have single-junction perovskite solar cells. A thick mixed Pb–Sn narrow-bandgap subcell is needed to achieve high photocurrent density in tandem solar cells, yet this is challenging owing to the short carrier diffusion length within Pb–Sn perovskites. Here we develop ammonium-cation-passivated Pb–Sn perovskites with long diffusion lengths, enabling subcells that have an absorber thickness of approximately 1.2 μm. Molecular dynamics simulations indicate that widely used phenethylammonium cations are only partially adsorbed on the surface defective sites at perovskite crystallization temperatures. The passivator adsorption is predicted to be enhanced using 4-trifluoromethyl-phenylammonium (CF3-PA), which exhibits a stronger perovskite surface-passivator interaction than does phenethylammonium. By adding a small amount of CF3-PA into the precursor solution, we increase the carrier diffusion length within Pb–Sn perovskites twofold, to over 5 μm, and increase the efficiency of Pb–Sn perovskite solar cells to over 22%. Here, we report a certified efficiency of 26.4% in all-perovskite tandem solar cells, which exceeds that of the best-performing single-junction perovskite solar cells. Encapsulated tandem devices retain more than 90% of their initial performance after 600 h of operation at the maximum power point under 1 Sun illumination in ambient conditions.

14 SOLAR ENERGY↗

DOE OSTI2019

Observing crystal nucleation in four dimensions using atomic electron tomography

Nucleation plays a critical role in many physical and biological phenomena that range from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a challenging process to study in experiments, especially in the early stage when several atoms or molecules start to form a new phase from a parent phase. A number of experimental and computational methods have been used to investigate nucleation processes, but experimental determination of the three-dimensional atomic structure and the dynamics of early stage nuclei has been unachievable. Here we use atomic electron tomography to study early stage nucleation in four dimensions (4D: that is, including time) at atomic resolution. Using FePt nanoparticles as a model system, we find that early stage nuclei are irregularly shaped, each has a core of one to a few atoms with the maximum order parameter, and the order parameter gradient points from the core to the boundary of the nucleus. We capture the structure and dynamics of the same nuclei undergoing growth, fluctuation, dissolution, merging and/or division, which are regulated by the order parameter distribution and its gradient. These experimental observations are corroborated by molecular dynamics simulations of heterogeneous and homogeneous nucleation in liquid–solid phase transitions of Pt. Our experimental and molecular dynamics results differ from classical nucleation theory, indicating that a theory beyond this is needed to describe early stage nucleation at the atomic scale. Looking forward, we anticipate that the reported approach will open the door to the study of many fundamental problems in materials science, nanoscience, condensed matter physics and chemistry, such as phase transition, atomic diffusion, grain boundary dynamics, interface motion, defect dynamics and surface reconstruction with 4D atomic resolution.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1996

Finite Element Modeling of the Thermographic Inspection for Composite Materials

The performance of composite materials is dependent on the constituent materials selected, material structural geometry, and the fabrication process. Flaws can form in composite materials as a result of the fabrication process, handling in the manufacturing environment, and exposure in the service environment to anomalous activity. Often these flaws show no indication on the surface of the material while having the potential of substantially degrading the integrity of the composite structure. For this reason it is important to have available inspection techniques that can reliably detect sub-surface defects such as inter-ply disbonds, inter-ply cracks, porosity, and density changes caused by variations in fiber volume content. Many non-destructive evaluation techniques (NDE) are capable of detecting sub-surface flaws in composite materials. These include shearography, video image correlation, ultrasonic, acoustic emissions, and X-ray. The difficulty with most of these techniques is that they are time consuming and often difficult to apply to full scale structures. An NDE technique that appears to have the capability to quickly and easily detect flaws in composite structure is thermography. This technique uses heat to detect flaws. Heat is applied to the surface of a structure with the use of a heat lamp or heat gun. A thermographic camera is then pointed at the surface and records the surface temperature as the composite structure cools. Flaws in the material will cause the thermal-mechanical material response to change. Thus, the surface over an area where a flaw is present will cool differently than regions where flaws do not exist. This paper discusses the effort made to thermo-mechanically model the thermography process. First the material properties and physical parameters used in the model will be explained. This will be followed by a detailed discussion of the finite element model used. Finally, the result of the model will be summarized along with recommendations for future work.

Bucinell, Ronald B.↗

DOE OSTI2018

Design and Performance Testing of a Linear Array of Position-Sensitive Virtual Frisch-Grid CdZnTe Detectors for Uranium Enrichment Measurements

Abstract— Arrays of position-sensitive virtual Frisch-grid CdZnTe (CZT) detectors with enhanced energy resolution have been proposed for spectroscopy and imaging of gamma-ray sources in different applications. The flexibility of the array design, which can employ CZT crystals with thicknesses up to several centimeters in the direction of electron drift, allows for integration into different kinds of field-portable instruments. These can include small hand-held devices, compact gamma cameras and large field-of-view imaging systems. In this work, we present results for a small linear array of such detectors optimized for the low-energy region, 50-400 keV gamma-rays, which is principally intended for incorporation into hand-held instruments. There are many potential application areas for such instruments, including uranium enrichment measurements, storage monitoring, dosimetry and other safeguards-related tasks that can benefit from compactness and isotope-identification capability. The array described here provides a relatively large area with a minimum number of readout channels, which potentially allows the developers to avoid using an ASIC-based electronic readout by substituting it with hybrid preamplifiers followed by digitizers. The array prototype consists of six (5x5.7x25 mm3) CZT detectors positioned in a line facing the source to achieve a maximum exposure area (~10 cm2). Each detector is furnished with 5 mm-wide charge-sensing pads placed near the anode. The pad signals are converted into X-Y coordinates for each interaction event, which are combined with the cathode signals (for determining the Z coordinates) to give 3D positional information for all interaction points. This information is used to correct the response non-uniformity caused by material inhomogeneity, which therefore allows the usage of standard-grade (unselected) CZT crystals, while achieving high-resolution spectroscopic performance for the instrument. In this presentation we describe the design of the array, the results from detailed laboratory tests, and preliminary results from measurements taken during a field test.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Reinterpreting π-stacking

The nature of π–π interactions has long been debated. The term “π-stacking” is considered by some to be a misnomer, in part because overlapping π-electron densities are thought to incur steric repulsion, and the physical origins of the widely-encountered “slip-stacked” motif have variously been attributed to either sterics or electrostatics, in competition with dispersion. Here, we use quantum-mechanical energy decomposition analysis to investigate π–π interactions in supramolecular complexes of polycyclic aromatic hydrocarbons, ranging in size up to realistic models of graphene, and for comparison we perform the same analysis on stacked complexes of polycyclic saturated hydrocarbons, which are cyclohexane-based analogues of graphane. Our results help to explain the short-range structure of liquid hydrocarbons that is inferred from neutron scattering, trends in melting-point data, the interlayer separation of graphene sheets, and finally band gaps and observation of molecular plasmons in graphene nanoribbons. Analysis of intermolecular forces demonstrates that aromatic π–π interactions constitute a unique and fundamentally quantum-mechanical form of non-bonded interaction. Not only do stacked π–π architectures enhance dispersion, but quadrupolar electrostatic interactions that may be repulsive at long range are rendered attractive at the intermolecular distances that characterize π-stacking, as a result of charge penetration effects. The planar geometries of aromatic sp 2 carbon networks lead to attractive interactions that are “served up on a molecular pizza peel”, and adoption of slip-stacked geometries minimizes steric (rather than electrostatic) repulsion. The slip-stacked motif therefore emerges not as a defect induced by electrostatic repulsion but rather as a natural outcome of a conformational landscape that is dominated by van der Waals interactions (dispersion plus Pauli repulsion), and is therefore fundamentally quantum-mechanical in its origins. This reinterpretation of the forces responsible for π-stacking has important implications for the manner in which non-bonded interactions are modeled using classical force fields, and for rationalizing the prevalence of the slip-stacked π–π motif in protein crystal structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗