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DOE OSTI2016

Detection with Enhanced Energy Windowing Phase I Report

This document reviews the progress of Phase I of the Detection with Enhanced Energy Windowing (DEEW) project. The DEEW project is the implementation of software incorporating an algorithm which reviews data generated by radiation portal monitors and utilizes advanced and novel techniques for detecting radiological and fissile material while not alarming on Naturally Occurring Radioactive Material. Independent testing indicated that the Enhanced Energy Windowing algorithm showed promise at reducing the probability of alarm in the stream of commerce compared to existing algorithms and other developmental algorithms, while still maintaining adequate sensitivity to threats. This document contains a brief description of the project, instructions for setting up and running the applications, and guidance to help make reviewing the output files and source code easier.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Uncovering phase transformation, morphological evolution, and nanoscale color heterogeneity in tungsten oxide electrochromic materials

Controlling the electrochemical interfacial processes that govern the durability of electrochromic devices represents a key challenge in developing sustainable and cost-effective smart windows. Here, we revisit the classical tungsten trioxide (WO 3 ) materials as a platform to uncover the previously unknown interrelationship between phase transformation, morphological evolution, and nanoscale color heterogeneity in these materials. Through synchrotron/electron spectroscopic and imaging analyses, we report that the WO 3 –electrolyte interface is influenced by the tungsten dissolution and redeposition during the electrochemical cycling. The tungsten redeposition provokes the in situ crystal growth, which ultimately leads to the phase transformation from the semicrystalline WO 3 to a nanoflake-shaped, proton-trapped tungsten trioxide dihydrate (H x WO 3 · 2 H 2 O). The multidimensional quantification of the electronic structure reveals that the tungsten reduction caused by the proton trapping is heterogeneous at the nanometric scale and is responsible for the nanoscale color heterogeneity. The interplay between phase transformation, morphological evolution, and nanoscale color heterogeneity results in degraded optical modulation, switching kinetics, coulombic efficiency, and bleached-state transparency. Our results highlight that the high interfacial reactivity near the electrode surface may be the underlying mechanism for undesired bulk structural changes of electrochromic materials, and calls for fundamental studies in probing and controlling the electrode–electrolyte interfacial processes in electrochromic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Size and Structural Control of Mechanoluminescent ZnS:Mn 2+ Nanocrystals for Optogenetic Neuromodulation

Mechanoluminescent materials hold immense potential for various transformative applications, from medical imaging and diagnostics to health monitoring and wearable displays. Conventionally produced as bulk powders or microparticles, they face significant size limitations for advanced applications, particularly in biological systems and microscale devices. Here, this work presents an approach to ZnS:Mn 2+ nanocrystal synthesis that involves self-assembly and subsequent calcination. In addition to effective size control within the nanoscale, this approach promotes the formation of abundant stacking faults, significantly enhancing piezoelectric and mechanoluminescent properties by increasing trap density and reducing trap depth. Unlike mechanoluminescent materials produced using conventional methods, these nanocrystals demonstrate strong mechanoluminescence without requiring UV pre-excitation, and the light emission persists even after mechanical stress is removed. These advantageous properties make them promising candidates for optogenetic neuromodulation, as they can effectively trigger electrical signals in neurons upon ultrasound stimulation both with and without UV pre-excitation. The persistent mechanoluminescence prolongs the duration of neuronal electrical activity, providing an extended temporal window for neuromodulation compared to conventional mechanoluminescent materials. This study provides a scalable method for producing efficient mechanoluminescent nanoparticles and reveals the crucial role of particle size and defect structures in determining their mechanoluminescent behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Photovoltaic cell with nano-patterned substrate

A photovoltaic solar cell comprises a nano-patterned substrate layer. A plurality of nano-windows are etched into an intermediate substrate layer to form the nano-patterned substrate layer. The nano-patterned substrate layer is positioned between an n-type semiconductor layer composed of an n-type semiconductor material and a p-type semiconductor layer composed of a p-type semiconductor material. Semiconductor material accumulates in the plurality of nano-windows, causing a plurality of heterojunctions to form between the n-type semiconductor layer and the p-type semiconductor layer.

14 SOLAR ENERGY↗

DOE OSTI2013

LEVERAGING AGING MATERIALS DATA TO SUPPORT EXTENSION OF TRANSPORTATION SHIPPING PACKAGES SERVICE LIFE

Nuclear material inventories are increasingly being transferred to interim storage locations where they may reside for extended periods of time. Use of a shipping package to store nuclear materials after the transfer has become more common for a variety of reasons. Shipping packages are robust and have a qualified pedigree for performance in normal operation and accident conditions but are only certified over an approved transportation window. The continued use of shipping packages to contain nuclear material during interim storage will result in reduced overall costs and reduced exposure to workers. However, the shipping package materials of construction must maintain integrity as specified by the safety basis of the storage facility throughout the storage period, which is typically well beyond the certified transportation window. In many ways, the certification processes required for interim storage of nuclear materials in shipping packages is similar to life extension programs required for dry cask storage systems for commercial nuclear fuels. The storage of spent nuclear fuel in dry cask storage systems is federally-regulated, and over 1500 individual dry casks have been in successful service up to 20 years in the US. The uncertainty in final disposition will likely require extended storage of this fuel well beyond initial license periods and perhaps multiple re-licenses may be needed. Thus, both the shipping packages and the dry cask storage systems require materials integrity assessments and assurance of continued satisfactory materials performance over times not considered in the original evaluation processes. Test programs for the shipping packages have been established to obtain aging data on materials of construction to demonstrate continued system integrity. The collective data may be coupled with similar data for the dry cask storage systems and used to support extending the service life of shipping packages in both transportation and storage.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Semitransparent Sb 2 S 3 thin film solar cells by ultrasonic spray pyrolysis for use in solar windows

The integration of photovoltaic (PV) solar energy in zero-energy buildings requires durable and efficient solar windows composed of lightweight and semitransparent thin film solar cells. Inorganic materials with a high optical absorption coefficient, such as Sb 2 S 3 (>10 5 cm -1 at 450 nm), offer semitransparency, appreciable efficiency, and long-term durability at low cost. Oxide-free throughout the Sb 2 S 3 layer thickness, as confirmed by combined studies of energy dispersive X-ray spectroscopy and synchrotron soft X-ray emission spectroscopy, semitransparent Sb 2 S 3 thin films can be rapidly grown in air by the area-scalable ultrasonic spray pyrolysis method. Integrated into a ITO/TiO 2 /Sb 2 S 3 /P3HT/Au solar cell, a power conversion efficiency (PCE) of 5.5% at air mass 1.5 global (AM1.5G) is achieved, which is a record among spray-deposited Sb 2 S 3 solar cells. An average visible transparency (AVT) of 26% of the back-contact-less ITO/TiO 2 /Sb 2 S 3 solar cell stack in the wavelength range of 380–740 nm is attained by tuning the Sb 2 S 3 absorber thickness to 100 nm. In scale-up from mm 2 to cm 2 areas, the Sb 2 S 3 hybrid solar cells show a decrease in efficiency of only 3.2% for an 88 mm 2 Sb 2 S 3 solar cell, which retains 70% relative efficiency after one year of non-encapsulated storage. A cell with a PCE of 3.9% at 1 sun shows a PCE of 7.4% at 0.1 sun, attesting to the applicability of these solar cells for light harvesting under cloud cover.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ionic Peltier effect in Li-ion electrolytes

The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature difference on two sides of a coin cell with a resolution of better than 10 μK. We use this temperature difference metrology to determine the ionic Peltier coefficients of symmetric Li-ion electrochemical cells as a function of Li salt concentration, solvent composition, electrode material, and temperature. The Peltier coefficients Π are negative, i.e., heat flows in the direction opposite to the drift of Li ions in the applied electric field, large, –Π > 30 kJ mol –1 , and increase with increasing temperature at T > 300 K. The Peltier coefficient is approximately constant on time scales that span the characteristic time for mass diffusion across the thickness of the electrolyte, suggesting that heat of transport plays a minor role in comparison to the changes in partial molar entropy of Li at the interface between the electrode and electrolyte. Here, our work demonstrates a new platform for studying the non-equilibrium thermodynamics of electrochemical cells and provides a window into the transport properties of electrochemical materials through measurements of temperature differences and heat currents that complement traditional measurements of voltages and charge currents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Method of making photovoltaic cell

14 SOLAR ENERGY↗

DOE OSTI2019

Carbon-encapsulated niobium carbonitride with high volumetric capacitance and wide potential windows in aqueous pseudocapacitors

Electrochemical capacitors deliver high power and have long operational lives; yet, their energy densities are limited. Compared to carbon-based electrical double-layer capacitors, pseudocapacitors with an aqueous electrolyte are predicated to provide both high gravimetric and volumetric capacitance while being cost-effective and eco-friendly. However, their narrow operational potential windows limit the practical delivery of energy. In this study, we synthesized novel NbCxN1-x nanoparticles encapsulated in a uniform carbon layer. This pseudocapacitive material exhibits a high volumetric capacitance, a wide potential window stability (~345 F cm –3 , 2.1 V, in 1 M of Li 2 SO 4 ), and a long cycling life (>10 000 cycles). Moreover, the symmetric cells (2.2 V, in 1 M of Li 2 SO 4 ) exhibit high energy density as well as excellent cyclability and rate performances. These results offer new chances for the design of aqueous energy storage devices having a wide applied potential difference and excellent performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Design, synthesis, and characterization of vinyl-addition polynorbornenes with tunable thermal properties

Unfunctionalized vinyl-addition polynorbornene (VAPNB) possesses many outstanding properties such as high thermal, chemical, and oxidative stability. These features make VAPNB a promising candidate for many engineering applications. However, VAPNB has a small service window between its glass transition temperature (T g ) and decomposition temperature (T d ), and it cannot be readily processed in a melt state. In this work, we demonstrate that the service window of VAPNBs can be tailored through the use of norbornene monomers bearing alkyl, aryl, and aryl ether substituents. The vinyl addition homopolymerization and copolymerization of these functionalized norbornyl-based monomers yielded VAPNBs with high T' g s (>150 °C) and large service windows (T d –T g > 100 °C), which are comparable to other commercial engineering thermoplastics. To further establish the feasibility of melt processing, a functionalized VAPNB material with T g = 209 °C and a service window of 170 °C was successfully extruded and molded into bars. Subsequent characterization of the bars by dynamic mechanical analysis (DMA), nuclear magnetic resonance spectroscopy (NMR), and gel permeation chromatography (GPC) revealed only minor signs of polymer degradation. Furthermore, these studies suggest that substituted VAPNBs could be developed into a new class of engineering thermoplastics that is compatible with workhorse melt processing techniques such as extrusion and injection molding, as well as emerging techniques such as extrusion-based 3D printing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Life-Prediction Parameters of Sapphire Determined for the Design of a Space Station Combustion Facility Window

To characterize the stress corrosion parameters and predict the life of a sapphire window being considered for use in the International Space Station's Fluids and Combustion Facility, researchers at the NASA Glenn Research Center conducted stress corrosion tests, fracture toughness tests, and reliability analyses, as shown in the figures. Standardized test methods, developed and updated by the author under the auspices of American Society for Testing and Materials, were employed. One interesting finding is that sapphire exhibits a susceptibility to stress corrosion in water similar to that of glass. In addition to generating the stress corrosion parameters and fracture toughness data, closed-form expressions for the variances of the crack growth parameters were derived. The expressions allow confidence bands to be easily placed on life predictions of ceramic components. Brittle materials such as sapphire and quartz are required for windows in a variety of applications such as the Fluids and Combustion Facility. To minimize the launch weight of such facilities, researchers must design the windows to be as lightweight as possible. The safe use of lightweight, brittle windows in structural applications is limited by two factors: low fracture toughness and slow crack growth, or stress corrosion. Stress corrosion of these and other optical materials can occur in relatively common environments, such as humid air. Access to the data has been requested by designers for use in the life prediction of a Northrop Grumman F16 instrument window and a Jet Propulsion Laboratory instrument window. One Space Act Agreement has been formed. Future work includes the measurement of the life of subscale windows.

Salem, Jonathan A.↗

DOE OSTI2015

Quantifying and Reducing Curve-Fitting Uncertainty in Isc: Preprint

Current-voltage (I-V) curve measurements of photovoltaic (PV) devices are used to determine performance parameters and to establish traceable calibration chains. Measurement standards specify localized curve fitting methods, e.g., straight-line interpolation/extrapolation of the I-V curve points near short-circuit current, Isc. By considering such fits as statistical linear regressions, uncertainties in the performance parameters are readily quantified. However, the legitimacy of such a computed uncertainty requires that the model be a valid (local) representation of the I-V curve and that the noise be sufficiently well characterized. Using more data points often has the advantage of lowering the uncertainty. However, more data points can make the uncertainty in the fit arbitrarily small, and this fit uncertainty misses the dominant residual uncertainty due to so-called model discrepancy. Using objective Bayesian linear regression for straight-line fits for Isc, we investigate an evidence-based method to automatically choose data windows of I-V points with reduced model discrepancy. We also investigate noise effects. Uncertainties, aligned with the Guide to the Expression of Uncertainty in Measurement (GUM), are quantified throughout.

14 SOLAR ENERGY↗

DOE OSTI2026

Assess The Water Resistance And Thermal Performance Of Pre-flashing Methods When Adding Continuous Insulation During Re-siding (AIRS)

Retrofitting existing buildings by adding continuous insulation during re-siding projects has become a popular method for enhancing energy efficiency, especially given the aging building stock and stricter energy codes. When properly integrated with existing window systems, continuous insulation can significantly improve thermal performance, but it also presents challenges related to water resistance and building envelope integrity. Research indicates that the interface between windows and wall assemblies is critical as improper installation or sealing can lead to water intrusion, materials deterioration, and energy loss. Moreover, studies show that fully integrating the windows with the insulation layer can reduce window heat loss by up to 40%, emphasizing the importance of optimizing window placement and sealing during retrofitting to ensure both energy efficiency and structural performance. In this study, we conducted experimental tests to evaluate the water penetration and thermal performance of two window types: an aluminum window with a 2-inch installation fin and a wood window, representing typical mid-20th century designs. Using the Heat, Air, and Humidity (HAM) chamber at Oak Ridge National Laboratory (ORNL), we assessed bulk water penetration and performed COMSOL analysis for thermal flux and examined the effectiveness of different pre-flashing methods, i.e., standard self-adhered flashing tape and high-performance flashing tape with low-expansion foam, to enhance water resistance. The results indicate that applying proper flashing techniques and moisture management strategies can mitigate these risks, improving the overall performance and durability of retrofitted buildings. Additionally, proper sealing during retrofitting is essential, as improper installation can lead to moisture issues that compromise both energy efficiency and structural integrity.

Shen, Zhenglai [ORNL]↗

NASA NTRS1978

Absorption of solar radiation by alkali vapors

A theoretical study of the direct absorption of solar radiation by the working fluid of high temperature, high efficiency energy converters has been carried out. Alkali vapors and potassium vapor in particular were found to be very effective solar absorbers and suitable thermodynamically for practical high temperature cycles. Energy loss via reradiation from a solar boiler was shown to reduce the overall efficiency of radiation-heated energy converters, although a simple model of radiation transfer in a potassium vapor solar boiler revealed that self-trapping of the reradiation may reduce this loss considerably. A study was also made of the requirements for a radiation boiler window. It was found that for sapphire, one of the best solar transmitting materials, the severe environment in conjunction with high radiation densities will require some form of window protection. An aerodynamic shield is particularly advantageous in this capacity, separating the window from the absorbing vapor to prevent condensation and window corrosion and to reduce the radiation density at the window.

Mattick, A. T.↗

DOE OSTI2026

Optimization of Processing, Microstructure, and Hardness of an Al–Ce–Ni–Mn–Zr Alloy With Laser Additive Manufacturing

Here, this study examines the processing behavior, microstructure, surface roughness, and hardness properties of an aluminum alloy containing 8.2 Ce, 4.5 Ni, 0.5 Mn, and 0.7 Zr (wt%) fabricated using laser powder bed fusion. Sixty samples were produced across a range of laser powers, scan speeds, and hatch spacings to evaluate their effect on porosity, hardness, and microstructural features. Porosity was measured using X-ray computed tomography, while microstructure and surface roughness were characterized by scanning electron (SEM) and laser confocal microscopy. High dense and cracking-free Al–Ni–Ce alloy was successfully manufactured. Porosity showed a U-shaped dependence on energy input, increasing under both insufficient and excessive melting conditions. Hardness increased with cooling rate due to finer cellular structures and solute redistribution. A general statistical model was developed to capture the relationships between processing parameters and material response. Results identify a narrow processing window defined by laser powers between 350 and 370 W, scan speeds from 1400 to 1800 mm/s, and hatch distances between 0.14 and 0.18 mm. Within this window, porosity is minimized (below 0.01%) and hardness is maximized (up to 160 HV), demonstrating that careful control of these parameters enables dense, high strength aluminum components suitable for demanding structural applications.

Aluminum alloys↗

DOE OSTI2023

Microstructure and high temperature properties of tungsten processed via electron beam melting additive manufacturing

There is considerable interest in the adoption of additive manufacturing for processing refractory metals. The layer-wise fabrication approach enables opportunities for producing complex geometries which cannot be otherwise be achieved via powder metallurgy. However, the processing science is still in its nascent stages and structure–property relations are relatively unexplored. Fundamental research is needed to further develop the technology and enable the fabrication of refractory metals for high temperature applications. Here we focus on the processing of pure tungsten using electron beam melting additive manufacturing. Experimentally we develop a suitable processing window for achieving high density crack free material. Microstructural analysis reveals that the microstructure generally consists of a columnar structure with a (111) build direction fiber preference, although, fiber switching was observed. Process induced deformation is believed to drive the formation of subgrains whose boundaries exhibit a high dislocation density. Additionally, high temperature tensile testing reveals that the material exhibits excellent properties closer to that of annealed tungsten. Significant mechanical anisotropy was observed to be present which is likely driven by strong crystallographic texture.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Theoretical Design of Lithium Chloride Superionic Conductors for All-Solid-State High-Voltage Lithium-Ion Batteries

The development of solid electrolytes (SEs) is a promising pathway to improve the energy density and safety of conventional Li ion batteries. Several lithium chloride SEs, Li 3 MCl 6 (M = Y, Er, In, and Sc), have gained popularity due to their high ionic conductivity, wide electrochemical window, and good chemical stability. This study systematically investigated 17 Li 3 MCl 6 SEs to identify novel and promising lithium chloride SEs. Calculation results revealed that 12 Li 3 MCl 6 (M = Bi, Dy, Er, Ho, In, Lu, Sc, Sm, Tb, TI, Tm, and Y) were stable phase with a wide electrochemical stability window and excellent chemical stability against cathode materials and moisture. Li-ion transport properties were examined using bond valence site energy (BVSE) and ab initio molecular dynamics (AIMD) calculation. Li 3 MCl 6 showed the lower migration energy barrier in monoclinic structures, while orthorhombic and trigonal structures exhibited higher energy barriers due to the sluggish diffusion along the two-dimensional path based on the BVSE model. AIMD results confirmed the slower ion migration along the 2D path, exhibiting lower ionic diffusivity and higher activation energy in orthorhombic and trigonal structures. For the further increase of ionic conductivity in monoclinic structures, Li-ion vacancy was formed by the substitution of M 3+ with Zr 4+ . Zr-substituted phase (Li 2.5 M 0.5 Zr 0.5 Cl 6 , M = In, Sc) exhibited up to a fourfold increase in ionic conductivity. This finding suggested that the optimization of Li vacancy in the Li 3 MCl 6 SEs could lead to superionic Li 3 MCl 6 SEs.

25 ENERGY STORAGE↗

DOE OSTI2022

Transient reshaping of intraband transitions by hot electrons

Hot electrons, far above the lattice temperature of a material, present opportunities for enhanced solar energy harvesting or performance of otherwise unfavorable chemistry. The spectroscopic signatures and dynamics of hot carrier absorption and emission have been extensively studied in bulk and nanoscopic semiconductors, but the effects on intraband transitions are largely unexplored. In this work, the effect of hot electrons on the properties of colloidal quantum wells made of cadmium selenide is examined using ultrafast spectroscopy. Similar to expitaxial quantum wells, these atomically precise materials support intersubband transitions (a class of intraband transitions in 1D and 2D materials) in the near-infrared spectral window. Using energy-dependent photoexcitation, it is shown that electrons reach effective temperatures of 2000 K or greater. This results in a substantial transient shift in the oscillator strength of the instersubband transition to lower energies on a sub-picosecond time-scale. Similar heating of electrons is achieved under mid-infrared re-excitation, which permits ultrafast transmittance modulation throughout the near-infrared.

77 NANOSCIENCE AND NANOTECHNOLOGY↗