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DOE OSTI2026

Multiscale Characterization of Electrode-Induced Degradation in Perovskite Solar Cells

The stability of metal-halide-perovskite (MHP) solar cells must be understood and improved for the commercial viability of MHP technologies. Here, we apply multiscale characterization methods to study degradation modes, specifically electrode corrosion, for p-i-n MHP partial device stacks and full devices that are stored in the dark under an inert atmosphere. Our multiscale characterization approaches include full-device electro-optical performance using current-voltage (JV) curves and spatial imaging with electroluminescence (EL) and photoluminescence (PL). We further correlate interface properties using cross-sectional Kelvin probe force microscopy, which maps the nanoscale electric field properties, and electron microscopy, which demonstrates structural and chemical features. Devices stored as a full device stack degrade primarily by metal (Ag) electrode diffusion into the absorber, with formation of AgI byproducts and Ag accumulation near the indium tin oxide (ITO) contact. This causes decomposition of the perovskite absorber domains, loss of the potential drop at the electron transport layer (ETL)/perovskite interface near the metal contact, and increased equivalent resistance at the perovskite/hole transport layer (HTL) interface near the ITO contact. The devices stored without metal show a different degradation pathway dominated by corrosion of the ITO, creating voids at the ITO electrode surface with diffusion of In and Sn into the absorber. We conclude that metal electrode-induced degradation is the most severe degradation pathway under dark storage, but that ITO corrosion and absorber instability must also be mitigated. We further demonstrate mitigation of these degradation pathways by changes to the device stack, including a SnO x blocking layer at the ETL side and replacing ITO with FTO at the HTL side. These results provide a useful demonstration of specific dark degradation pathways at each electrode interface, as well as a unique multiscale example that links degradation of chemical, structural, and electrical interface properties to the full-device electro-optical characteristics.

14 SOLAR ENERGY↗

DOE OSTI2020

Gaseous Iodine Sorbents: A Comparison between Ag-Loaded Aerogel and Xerogel Scaffolds

The general properties of aluminosilicate aerogels and xerogels with silver nanoparticles as sorbents for capturing iodine gas [I2(g)] were investigated. The structures, morphologies, compositions, and pore structures of aerogel and xerogel were compared using powder X-ray diffraction (PXRD), scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, as well as specific surface area (SSA) and pore size analyses. The as-made aerogels, xerogels, and heat-treated aerogels were impregnated with Ag by aqueous ion exchange using AgNO3 solutions, and PXRD patterns showed the presence of nanocrystalline Ag0 after Ag-impregnation. Iodine loadings of aerogels and xerogels were 0.33–0.41 g g-1. The Ag-impregnated aerogels without heat-treatment showed an 8 mass% higher iodine loading than Ag-impregnated xerogels and 3 mass% higher than heat-treated Ag-impregnated aerogels. All gels after iodine uptake showed the presence of AgI, indicating chemisorption of iodine to silver. The SSA values of the as-made gels were 419–598 m2 g-1 but decreased significantly to 34–120 m2 g-1 after Ag-impregnation and iodine uptake processes. Overall, changes in physical and chemical properties of aerogels and xerogels after iodine uptake were similar, and the difference in iodine loading capacities of the aerogels and xerogels was not significant while the synthesis process of xerogel is more practical because it does not require supercritical drying.

aerogel, xerogel, iodine capture↗

DOE OSTI2022

Iodine Capture with Metal-Functionalized Polyacrylonitrile Composite Beads Containing Ag 0 , Bi 0 , Cu 0 , or Sn 0 Particles

The capture of radioiodine from nuclear processes and the mitigation of environmental release are important topic areas of research. Some of the more commonly employed chemisorption-type iodine scavengers reported in the literature are based on metal-exchanged porous sorbents such as Ag-zeolites or metal-functionalized aerogels and xerogels. However, another option is to use zero-valent metals directly that have known high affinities for iodine gas [i.e., I2(g)]. In this study, fine metal particles of Ag0, Bi0, Cu0, and Sn0 were embedded in porous polyacrylonitrile (PAN) substrates at 75 mass% metal loadings within the form of ellipsoidal beads with maximum diameters of ~2–3 mm. These composite beads showed extremely high iodine loadings that are directly related to the metal particle loadings. The X-ray diffraction (XRD) analyses of Ag0, Bi0, Cu0, and Sn0 particles as well as metal-PAN composite beads reacted with iodine gas at 120 ± 1 °C showed phases of AgI, BiI3, CuI, and SnI4, respectively. For the Ag-PAN, Cu-PAN, and Sn-PAN beads, no other crystalline peaks were observed in XRD for unreacted metal or oxidized metals after 48 h in saturated I2(g) at 120 ± 1 °C, whereas unreacted metallic Bi0 was observed within the Bi-PAN composites. However, after a 72 h exposure at 120 ± 1 °C, both the Bi0 particles and the Bi-PAN composites showed full conversion from Bi0 to BiI3 with XRD. Comparisons between mass uptake data and X-ray absorption spectroscopy were used to better understand the phase distribution of the Bi phases present in the Bi-PAN+I composites. The iodine loadings (mg iodine per g sorbent, or qe) for these materials were 1120 (Ag-Particle), 1382 (Bi-Particle-72h), 1033 (Cu-Particle), 3000 (Sn-Particle), 753 (Ag-PAN), 1012 (Bi-PAN-72h), 1457 (Cu-PAN), and 1669 (Sn-PAN). It is possible that inexpensive sorbents such as these could be deployed to help limit or prevent release of radioiodine to the environment.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Iodine capture with mechanically robust heat-treated Ag-Al-Si-O xerogel sorbents

Silver-loaded heat-treated aluminosilicate xerogels (Ag-HTX) were evaluated as sorbents for iodine [I2(g)] capture. The heat treatment step was performed to help increase the mechanical integrity of the gels. The synthesized xerogels were characterized using powder X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, transmission electron microscopy, Brunauer-Emmett-Teller analysis, gravimetric iodine loading, nanoindentation, and dynamic mechanical analysis. The structural and chemical analyses of Ag-HTX showed uniform distribution of Ag throughout the gel network after Ag-exchange. After I2(g) capture, the AgI crystallites were observed in the sorbent verifying chemisorption as the iodine capture mechanism. Iodine loading of this xerogel was 0.43 g g-1 at 150°C over 1 d and 0.52 g g-1 at 22°C over 33 d. The specific surface area of Ag-HTX was 202 m2 g-1 and decreased to 87 m2 g-1 after iodine loading. The hardness of the heat-treated xerogel was 160 times higher than heat-treated aerogel of the same composition. The heat-treatment process increased the modulus value to 40.77 MPa from 6.99 MPa of as-made xerogel, demonstrating the need for this added step in the synthesis process. These results show that Ag-HTX is a promising sorbent for I2(g) capture with good loading capacity and mechanical stability.

xerogels, aerogels, iodine capture, hardness testi↗

DOE OSTI2025

Exocortex Network for AI-Augmented Human-Led Scientific Expedition

AI advances in science can be viewed along two main directions with a fluid boundary: enhancing efficiency through automation and smart tools to accelerate tasks that humans can already perform; and enabling exploration into uncharted territories and potentially toward AGI. These advances manifest in the AI cognitive core through the development and explainability of foundation models; in the physical embodiment of instruments and facilities; and in the integrated agency of AI workflows exemplified by the science exocortex. To address the role of humans in this evolving landscape, in this Perspective, we suggest a third direction: the development of personalized agents that form human-centered networks, supporting both efficiency and exploration while ensuring that AI remains aligned with human vision.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Thermal Pressure in the Laser‐Heated Diamond Anvil Cell: A Quantitative Study and Implications for the Density Versus Mineralogy Correlation of the Mantle

Abstract Thermal pressure is an inevitable thermodynamic consequence of heating a volumetrically constrained sample in the diamond anvil cell. Its possible influences on experimentally determined density‐mineralogy correlations are widely appreciated, yet the effect itself has never been experimentally measured. We present here the first quantitative measurements of the spatial distribution of thermal pressure in a laser‐heated diamond anvil cell (LHDAC) in both olivine and AgI. The observed thermal pressure is strongly localized and closely follows the distribution of the laser hotspot. The magnitude of the thermal pressure is of the order of the thermodynamic thermal pressure ( αK T Δ T ) with gradients between 0.5 and 1.0 GPa/10 μm. Remarkably, we measure a steep gradient in thermal pressure even in a sample that is heated close to its melting line. This generates consequences for pressure determinations in pressure‐volume‐temperature (PVT) equation of state measurements when using an LHDAC. We show that an incomplete account of thermal pressure in PVT experiments can lead to biases in the coveted depth versus mineralogy correlation. However, the ability to spatially resolve thermal pressure in an LHDAC opens avenues to measure difficult‐to‐constrain thermodynamic derivative properties, which are important for comprehensive thermodynamic descriptions of the interior of planets.

Yen, Connor Ethan↗

DOE OSTI2021

A two-dimensional type I superionic conductor

Superionic conductors (SICs) possess liquid-like ionic diffusivity in the solid state, finding wide applicability from electrolytes in energy storage to materials for thermoelectric energy conversion. Type I SICs (e.g., AgI, Ag 2 Se, etc.) are defined by a first-order transition to the superionic state and have so far been found exclusively in three-dimensional crystal structures. Here, we reveal a two-dimensional type I SIC, α-KAg 3 Se 2 by scattering techniques and complementary simulations. Quasi-elastic neutron scattering and ab initio molecular dynamics simulations confirm that the superionic Ag + ions are confined to sub-nanometre sheets, with the simulated local structure validated by experimental X-ray powder pair-distribution-function analysis. Finally, we demonstrate that the phase transition temperature can be controlled by chemical substitution of the alkali metal ions that comprise the immobile charge-balancing layers. Our work thus extends the known classes of SICs and will facilitate the design of new materials with tailored ionic conductivities and phase transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters

The strategy of aggregation-induced emission enhancement (AIEE) has been proven to be efficient in wide areas and has recently been adopted in the field of metal nanoclusters. Furthermore, the relationship between atomically precise clusters and AIEE is still unclear. Herein, we have successfully obtained two few-atom heterometallic gold–silver hepta-/decanuclear clusters, denoted Au 6 Ag and Au 9 Ag, and determined their structures by X-ray diffraction and mass spectrometry. The nature of the AuI…AgI interactions thereof is demonstrated through energy decomposition analysis to be far-beyond typical closed-shell metal–metal interaction dominated by dispersion interaction. Furthermore, a positive correlation has been established between the particle size of the nanoaggregates and the photoluminescence quantum yield for Au 6 Ag, manifesting AIEE control upon varying the stoichiometric ratio of Au : Ag in atomically-precise clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Materials Data on YAg(WO4)2 by Materials Project

AgY(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Y–O bond distances ranging from 2.27–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four equivalent AgO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ag–O bond distances ranging from 2.34–2.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ag3SI3 by Materials Project

(AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ag3SI3 by Materials Project

(AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Evaluating Iodine Immobilization Technologies: Cermets, Polycermets, and Polyhalmets

The work in this report documents the efforts conducted to assess the feasibility of some of the ideas documented in Pacific Northwest National Laboratory invention disclosure reports (IDRs) including: 1) Iodine capture in polyacrylonitrile (PAN)-containing composite sorbents (32451-E). In this work, the composites evaluated included Ag0, Bi0, Cu0, Bi2S3, and Cu2S embedded in PAN. 2) Metal iodide removal from these sorbents through dissolution in dimethyl sulfoxide (DMSO) (32729-E). In this work, PAN dissolution was evaluated for multiple types of sorbents including Ag-Pan, Bi-PAN, Cu-PAN, Bi2S3-PAN, and Cu2S-PAN. 3) Using metal-sulfide sorbents for iodine capture (32647-E). In this work, the composites evaluated under this IDR included Ag2S, Bi2S3, and Cu2S embedded in PAN. 4) Using low-melting metals to immobilize (encapsulate) iodine-loaded and polymer-containing sorbents into polymer-ceramic-metal (called polycermet) or polymer-halide-metal (called polyhalmet) composite waste forms (32625-E). In this work, the iodine-loaded PAN composites included AgI-PAN, BiI-PAN, and CuI-PAN. 5) Ceramic-metal composite waste form synthesis of polymer-containing materials using low-melting metals like bismuth, tin, or bismuth-tin alloys (32537-E). In this work, the metals evaluated included Bi, 58Bi-42Sn eutectic. 6) Cermets for immobilizing commercial sorbents loaded with radioiodine (32806-E). In this work, AgIX (iodine-loaded silver faujasite zeolite) was evaluated in cermet form.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

One Million Open-source Cislunar Orbits

Cislunar space, encompassing the region from geosynchronous orbit to beyond the Moon, is poised to become a cornerstone for future exploration, scientific discovery, and national security. Missions in this region, spanning durations from weeks to decades, require robust infrastructure and reliable transit capabilities. The complex gravitational influences of the Moon, Sun, and planets, along with thermal radiation from Earth and the Sun, lead to significant trajectory deviations, resulting in kilometer-scale errors within days. Leveraging the high-performance computing resources at Lawrence Livermore National Laboratory (LLNL), we have simulated one million high-fidelity cislunar trajectories, now publicly available via LLNL’s Green Data Oasis and the Unified Data Library. Generated using the open-source Space Situational Awareness Python package, these trajectories match the precision of commercial tools such as AGI’s Systems Tool Kit and NASA’s General Mission Analysis Tool. This data set is a valuable resource for reference, statistical analysis of cislunar orbit populations, and training machine learning models for rapid orbit classification with minimal observational input. Preliminary analysis reveals stable bands in Keplerian element space, particularly around five geosynchronous radii across a range of inclinations and eccentricities. Beyond this threshold, the Moon’s influence disrupts most unassisted orbits, though co-orbiting L4/L5 Lunar Trojans persist throughout the six-year simulation.

Astronomy and AstroPhysics↗

NASA NTRS1981

Aerosol generation and distribution system for the Third International Cloud Condensation Nuclei Workshop

In order to obtain identical samples participating CCN instruments and aerosol characterizing equipment were located along and connected to a 8.2 cm diameter aluminum tube through which the test aerosols were pumped directly from the source at very slight overpressure. Of the total of 29 experiments, 18 were carried out with artificial NaCl or (NH4)2SO4 aerosols. These were generated from salt solutions by pneumatic atomizers of special design to ensure high constancy of the aerosol output concentration. In three experiments with insoluble CCN (AgI, paraffin wax) the aerosols were generated thermally. In some of the tests, an electrostatic classifier was used for narrowing the particle size distributions.

Katz, U.↗

NASA NTRS1981

Comparing dry aerosol size measurements

Two instruments were used to size dry aerosols for the CCN experiments: the Naval Research Laboratory (NRL) instrument which uses an electrical mobility analyzer to separate the aerosol size fractions and a diffusion chamber to grow and count the particles and the University of Wyoming (WYO) aerosol monitoring system. Measurements from these two systems were usually found to be in agreement during the CCN Workshop. Two examples are presented to compare aerosol size distribution measurements of the two instruments: experiment 8 (monodisperse NaCl) and experiment 27 (polydisperse AgI). Differential (dN/dR) and cumulative plots are shown for both instruments for experiment 8 and experiment 27; also shown are Aitken particle measurements for comparison.

Rogers, D. C.↗

NASA NTRS1983

Standard free energy of formation of iron iodide

An experiment is reported where silver iodide is used to determine the standard free energy of formation of iron iodide. By using silver iodide as a solid electrolyte, a galvanic cell, Ag/AgI/Fe-FeI2, is formulated. The standard free energy of formation of AgI is known, and hence it is possible to estimate the standard free energy of formation of FeI2 by measuring the open-circuit emf of the above cell as a function of temperature. The free standard energy of formation of FeI2 determined by this method is -38784 + 24.165T cal/mol. It is estimated that the maximum error associated with this method is plus or minus 2500 cal/mol.

Khandkar, A.↗

NASA NTRS1989

Electrochemical control of iodine disinfectant for space transportation system and space station potable water

An electrochemical microbial check valve method (EC-MCV) for controlling the iodine disinfectant in potable water (PW) for NASA's space operations was proposed. The factors affecting the design and performance of the unit were analyzed. This showed that it would be feasible to construct a recyclable unit in a small volume that will operate in either an iodine removal or addition mode. The EC-MCV should remove active iodine species rapidly from PW, but the rapid delivery rates at end-use may make complete removal of excess I(-) difficult under some conditions. Its performace change with AgI buildup needs to be investigated, as this controls the time for recycling the unit. The EC-MCV has advantages over the passive microbial check valve (MCV) method currently in use, as it would allow precise control of the I2 level and would not introduce excess I(-) to the water. The presence of oxygen in the EC-MCV needs to be investigated as it could affect the efficiency of I2 addition and excess I(-) removal.

Geer, Richard D.↗

NASA NTRS2007

Comparison of a Simple Patched Conic Trajectory Code to Commercially Available Software

Often in spaceflight proposal development, mission designers must eva luate numerous trajectories as different design factors are investiga ted. Although there are numerous commercial software packages availab le to help develop and analyze trajectories, most take a significant amount of time to develop the trajectory itself, which isn't effectiv e when working on proposals. Thus a new code, PatCon, which is both q uick and easy to use, was developed to aid mission designers to condu ct trade studies on launch and arrival times for any given target pla net. The code is able to run quick analyses, due to the incorporation of the patched conic approximation, to determine the trajectory. PatCon provides a simple but accurate approximation of the four body moti on problem that would be needed to solve any planetary trajectory. P atCon has been compared to a patched conic test case for verification, with limited validation or comparison with other COTS software. This paper describes the patched conic technique and its implementation i n PatCon. A description of the results and comparison of PatCon to ot her more evolved codes such as AGI#s Satellite Tool Kit and JAQAR As trodynamics# Swingby Calculator is provided. The results will include percent differences in values such as C3 numbers, and Vinfinity at a rrival, and other more subjective results such as the time it takes to build the simulation, and actual calculation time.

AndersonPark, Brooke M.↗