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DOE OSTI2023

Enhanced Exciton-to-Trion Conversion by Proton Irradiation of Atomically Thin WS 2

Defect engineering of van der Waals semiconductors has been demonstrated as an effective approach to manipulate the structural and functional characteristics toward dynamic device controls, yet correlations between physical properties with defect evolution remain underexplored. Here, using proton irradiation, we observe an enhanced exciton-to-trion conversion of the atomically thin WS 2 . The altered excitonic states are closely correlated with nanopore induced atomic displacement, W nanoclusters, and zigzag edge terminations, verified by scanning transmission electron microscopy, photoluminescence, and Raman spectroscopy. Density functional theory calculation suggests that nanopores facilitate formation of in-gap states that act as sinks for free electrons to couple with excitons. The ion energy loss simulation predicts a dominating electron ionization effect upon proton irradiation, providing further evidence on band perturbations and nanopore formation without destroying the overall crystallinity. This study provides a route in tuning the excitonic properties of van der Waals semiconductors using an irradiation-based defect engineering approach.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2004

Aqueous Chemical Modeling of Sedimentation on Early Mars with Application to Surface-Atmosphere Evolution

This project was to investigate models for aqueous sedimentation on early Mars from fluid evaporation. Results focused on three specific areas: (1) First, a fluid evaporation model incorporating iron minerals was developed to compute the evaporation of a likely solution on early Mars derived from the weathering of mafic rock. (2) Second, the fluid evaporation model was applied to salts within Martian meteorites, specifically salts in the nakhlites and ALH84001. Evaporation models were found to be consistent with the mineralogy of salt assemblages-anhydrite, gypsum, Fe-Mg-Ca carbonates, halite, clays-- and the concentric chemical fractionation of Ca-to Mg-rich carbonate rosettes in ALH84001. We made progress in further developing our models of fluid concentration by contributing to updating the FREZCHEM model. (3) Third, theoretical investigation was done to determine the thermodynamics and kinetics involved in the formation of gray, crystalline hematite. This mineral, of probable ancient aqueous origin, has been observed in several areas on the surface of Mars by the Thermal Emission Spectrometer on Mars Global Surveyor. The "Opportunity" Mars Exploration Rover has also detected gray hematite at its landing site in Meridiani Planum. We investigated how gray hematite can be formed via atmospheric oxidation, aqueous precipitation and subsequent diagenesis, or hydrothermal processes. We also studied the geomorphology of the Aram Chaos hematite region using Mars Orbiter Camera (MOC) images.

Catling, David C.↗

NASA NTRS2015

Measurements of Shock Effects Recorded by Hayabusa Samples

We requested and have been approved for 5 Hayabusa samples in order definitively establish the degree of shock experienced by the regolith of asteroid Itokawa, and to devise a bridge between shock determinations by standard light optical petrography, crystal structures as determined by synchrotron X-ray diffraction (SXRD), and degree of crystallinity as determined by electron back-scattered diffraction (EBSD) [1,2]. As of the writing of this abstract we are awaiting the approved samples. We propose measurements of astromaterial crystal structures and regolith processes. The proposed research work will improve our understanding of how small, primitive solar system bodies formed and evolved, and improve understanding of the processes that determine the history and future of habitability of environments on other solar system bodies. The results of the proposed research will directly enrich the ongoing asteroid and comet exploration missions by NASA, JAXA and ESA, and broaden our understanding of the origin and evolution of small bodies in the early solar system, and elucidate the nature of asteroid and comet regolith.

Zolensky, Michael↗

DOE OSTI2024

SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling

The stabilization and enhanced performance of lithium metal batteries (LMBs) depend on the formation and evolution of the Solid Electrolyte Interphase (SEI) layer as a critical component for regulating the Li metal electrodeposition processes. This study employs a first-principles kinetic Monte Carlo (kMC) model to simulate the SEI formation and Li + electrodeposition processes on a lithium metal anode, integrating both the electrochemical electrolyte reduction reactions and the diffusion events giving place to the SEI aggregation processes during battery charge and discharge processes. The model replicates the competitive interactions between organic and inorganic SEI components, emphasizing the influence of the cycling regime. Results indicate that grain boundaries within the SEI facilitate faster lithium-ion transport compared to crystalline regions, crucial for improving the performance and stability of LMBs. The findings underscore the importance of dynamic SEI modeling for further development of next-generation high-energy-density batteries.

25 ENERGY STORAGE↗

DOE OSTI2022

Assessment of Physics Models for Phase Transition Kinetics

The time dependence of phase diagrams and how to model rate dependent transitions remains one of the key unanswered questions in physics. When a material is loaded dynamically through equilibrium phase boundaries, it is the kinetics that determines the real time expression of a phase transition. Here we report the atomic and nanosecond-scale quantification of kinetics of shock-driven phase transition in multiple materials. We uniquely make use of a both a simple shock as well as shock-and-hold loading pathways compress different crystalline solids and induce structural phase transitions below melt. Coupling shock loading with time-resolved synchrotron x-ray diffraction (DXRD), we probe the structural transformations of these solids in the short-lived high pressure and temperature states generated. The novelty and power of using DXRD for the assessment of kinetics of phase transitions lies in the ability to discover and identify new phases and to examine kinetics without prior knowledge of a material's phase diagram. Our results provide a quantified expression and a physics model of kinetics of formation of high-pressure phases under shock loading: transition incubation time, evolution, completion time and crystallization rate.

36 MATERIALS SCIENCE↗

NASA NTRS2023

Evidence for Extrusive Mg-Suite Magmatism on the Moon? Fine-Grained Magnesian Clasts in an Apollo 16 Impact Melt Breccia

The magnesian suite (Mg-suite) of rocks record some of the earliest intrusive magmatism on the Moon. Studies of these Mg-suite rocks find they are plutonic or hypabyssal, formed typically kilometers under the lunar surface. Several models exist to explain the formation and evolution of the Mg-suite but distinguishing between hypotheses can be difficult given the limited sample availability. The global extent of Mg-suite magmatism remains in debate and is key to constraining models of early secondary crust building. In this study, we present magnesian clasts within Apollo impact melt rock 68815. These clasts contain olivine, plagioclase, with minor amounts of Mg-Al-spinel and pyroxene similar to spinel troctolites of the Mg-suite, but they lack plutonic textures. We provide evidence that some of the clasts may be of extrusive volcanic origin akin to terrestrial komatiites while others might represent crystalline impact melts. There exists a large breadth of evidence for Mg-suite intrusives, whereas here, we present possible evidence of Mg-rich volcanic counterparts. If valid, this would broaden the known diversity of lunar volcanism during the initial stages of secondary crust building. We anticipate this finding to provide a greater constraint onto models of Mg-suite ascent and emplacement, which only currently consider intrusive magmatism, as well as renewed motivation to examine impact melt breccias for rare and understudied lithologies. Future trace element studies or radiometric dating could be used to further interrogate the connections of these clasts to the Mg-suite.

Moon↗

DOE OSTI2021

Raman signatures from age-dating PuO 2 since last calcination

The self-irradiation of PuO 2 has been shown to affect the attributes of fifteen vibrational bands in the Raman spectrum. The vibrational bands correspond to the Raman allowed vibrational mode T 2g , overtones, defects, and bands from electronic origin. Defects in the crystal lattice from low-calcination temperature and alpha decay origins are responsible for the changes in the band attributes (band position, full-width half maximum (FWHM), intensity). Crystal lattice defects are also responsible for the growth of the defect bands. The temporal behavior of the vibrational bands can be used to estimate the age of the material since last calcination. Laser annealing was used to reset the material to full crystallinity prior to the aging study. 240 PuO 2 , with an alpha decay rate of 3.67 greater than the decay rate of 239 PuO 2 , was primarily used to assess the alpha decay-induced damage within 3 years. The aging study focused on the time-dependent properties of the T 2g band and the growth of defect bands. The FWHM of the T 2g band and the ratio of the areas of the defect bands/T 2g band were measured through a time period in excess of 3 years. The data from this study were found very close to the data describing the temporal evolution of the lattice constant measured with the X-ray diffraction (XRD) technique. The local physical properties of the material measured with Raman spectroscopy and the lattice parameter constant measured with XRD indicates a strong correlation between the two techniques. Although both techniques provide similar age-dating information, in contrast to the few milligram quantities required for XRD, Raman spectroscopy requires a 10 µm diameter PuO 2 particle to provide an estimate of the material age since last calcination.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 12

Topics discussed include: The Ancient Lakes in Hellas Basin Region as Seen Through the First Year of Mars Express HRSC-Camera; DISR Observations of Craters at Titan at the Huygens Landing Site: Insights Anticipated; The Sun s Dust Disk - Discovery Potential of the New Horizons Mission During Interplanetary Cruise; Evidence for Aqueously Precipitated Sulfates in Northeast Meridiani Using THEMIS and TES Data; Integrated Spectroscopic Studies of Anhydrous Sulfate Minerals; Venusian Channel Formation as a Subsurface Process; Reexamination of Quartz Grains from the Permian-Triassic Boundary Section at Graphite Peak, Antarctica; Observations of Calcium Sulfate Deposits at High Latitudes by OMEGA/Mex at Km/Pixel Resolutions; Observations of the North Permanent Cap of Mars in Mid-Summer by OMEGA/MEX at km per Pixel Resolutions; Classification and Distribution of Patterned Ground in the Southern Hemisphere of Mars Genesis: Removing Contamination from Sample Collectors; Thermal Characterization of Fe3O4 Nanoparticles Formed from Poorly Crystalline Siderite; Hydrogen Abundances in Metal Grains from the Hammadah Al Hamra (HaH) 237 Metal-rich Chondrite: A Test of the Nebular-Formation Theory; REE and Some Other Trace Elements Distributions of Mineral Separates in Atlanta (EL6); The Composition and Origin of the Dewar Geochemical Anomaly; Asteroid Modal Mineralogy Using Hapke Mixing Models: Testing the Utility of Spectral Lookup Tables; and The Huygens Mission at Titan: Results Highlights. (sup 182)Hf-(sup 182)W Chronometry and an Early Differentiation in the Parent Body of Ureilites Ground Penetrating Radar in Sedimentary Rocks Mars, Always Cold, Sometimes Wet: New Constraints on Mars Denudation Rates and Climate Evolution from Analog Studies at Haughton Crater, Devon Island, High Arctic Europa s Porous Ice Rheology and Implications for Ice-penetrating Radar Scattering Loss Surface Generated Cracks on Europa

Source record↗

NASA NTRS2016

Connecting the Interstellar Gas and Dust Properties in Distant Galaxies Using Quasar Absorption Systems

Gas and dust grains are fundamental components of the interstellar medium and significantly impact many of the physical processes driving galaxy evolution, such as star-formation, and the heating, cooling, and ionization of the interstellar material. Quasar absorption systems (QASs), which trace intervening galaxies along the sightlines to luminous quasars, provide a valuable tool to directly study the properties of the interstellar gas and dust in distant, normal galaxies. We have established the presence of silicate dust grains in at least some gas-rich QASs, and find that they exist at higher optical depths than expected for diffuse gas in the Milky Way. Differences in the absorption feature shapes additionally suggest variations in the silicate dust grain properties, such as in the level of grain crystallinity, from system-to-system. We present results from a study of the gas and dust properties of QASs with adequate archival IR data to probe the silicate dust grain properties. We discuss our measurements of the strengths of the 10 and 18 micron silicate dust absorption features in the QASs, and constraints on the grain properties (e.g., composition, shape, crystallinity) based on fitted silicate profile templates. We investigate correlations between silicate dust abundance, reddening, and gas metallicity, which will yield valuable insights into the history of star formation and chemical enrichment in galaxies.

Aller, Monique C.↗

DOE OSTI2022

Monitoring accelerated alkali-silica reaction in concrete prisms with petrography and electrical conductivity measurements

We report deterioration of concrete due to alkali-silica reaction (ASR) involves a reaction between alkaline ions in the cement pore solution and non-crystalline silica found in many aggregates. Diagnosing and quantifying deterioration due to ASR in concrete currently requires destructive testing for microscopy examinations. In this paper, electrical conductivity is investigated qualitatively as an alternative non-destructive evaluation (NDE) method of ASR in hardened concrete. The study was performed using an unrestrained set of small concrete prism specimens made with highly reactive small aggregates, and kept in an environmental chamber according to ASTM C1293 standard. In a companion study, destructive petrography and damage rating index (DRI) assessment, and pore solution extraction and analysis were performed on the same set of accelerated ASR specimens. The results show that temporal evolution of nondestructive bulk resistivity is linearly correlated with destructive DRI score.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Modulating coordinate site occupancy in high-entropy spinel electrocatalysts

High entropy spinel oxides provide a versatile platform for electrocatalysis because multiple metal cations can be incorporated into a single crystalline lattice, enabling tunable electronic structures. However, controlling how these cations distribute between tetrahedral and octahedral coordination sites remains a major challenge, limiting rational catalyst design. Here, we modulate cation coordination site occupancy between tetrahedral and octahedral sites in a Co–Fe–Cr–Mn–Ni framework by introducing a sixth cation (Zn, Ga, Mg, or Al) with distinct site preference energies. Using density functional theory, synchrotron X-ray absorption spectroscopy, and magnetic circular dichroism, we demonstrate that Zn preferentially occupies tetrahedral sites, driving increased octahedral occupancy of cobalt. This redistribution increases the population of octahedrally coordinated cobalt in mixed oxidation states, enhances electrical conductivity, and improves oxygen evolution reaction activity. Our findings establish coordination site occupancy as a critical design parameter, providing a strategic pathway for tailoring multicomponent spinel electrocatalysts with optimized performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Entropy-Driven Structural Evolution in Ceramic Oxides

High-entropy ceramics, with five or more elements randomly occupying the same cation crystallographic sites, offer vast compositional diversity and unique properties for material design and applications. However, for many dissimilar elements, entropic stabilization cannot overcome the enthalpic barrier to cation substitution. As a result, most high-entropy ceramics incorporate only a few similar elements, limiting the in-depth exploration of the effect of entropy on ceramic properties. Here, we first use density functional theory to model fluorite crystal structures composed of 1-10 elements and then experimentally present practical fluorite oxide nanostructures containing 1, 3, 8, and 15 metals, as well as a record-breaking 25-element high-entropy ceramic incorporating a diverse palette of rare-earth, transition, alkaline, p-block, and noble metals. As entropy increases, structural and configurational disorder in the solid solution rises, altering structural features such as lattice distortion, crystallinity, homogeneity, defect density, and thermal stability. This research provides new insights and understanding of the role of entropy in stabilizing compositionally complex ceramics.

Liu, Shuo↗

DOE OSTI2021

Structure of ice confined in silica nanopores

Observed anomalous thermodynamic properties of confined water such as deviations in the melting point and freezing point motivate the determination of the structure of confined water as a function of pore size and temperature. Here, we investigate the dynamic evolution of the structure of confined ice in SBA-15 porous materials with pore diameters of 4 nm, 6 nm, and 8 nm at temperatures ranging from 183 K to 300 K using in operando Wide-Angle X-Ray Scattering (WAXS) measurements, X-Ray Partial Distribution Function (PDF) measurements, and classical Molecular Dynamics (MD) simulations. Formation of hexagonal ice structures is noted in all the three pore sizes. In silica nanopores with diameters of 4 nm, cubic ice formation is noted in addition to hexagonal ice. Longer lasting hydrogen bonds and longer residence times of the water molecules in the first coordination shell contribute to observed crystalline organization of ice in confinement. Self-diffusion coefficients of confined liquid water, predicted from classical MD simulations, are four orders of magnitude higher compared to ice formed in confinement. These experimental and simulation results provide comprehensive insights underlying the organization of confined water and ice in silica nanopores and the underlying physico-chemical interactions that contribute to the observed structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A Unified View of Topological Phase Transition in Band Theory

We develop a unified view of topological phase transitions (TPTs) in solids by revising the classical band theory with the inclusion of topology. Reevaluating the band evolution from an “atomic crystal” (a normal insulator (NI)) to a solid crystal, such as a semiconductor, we demonstrate that there exists ubiquitously an intermediate phase of topological insulator (TI), whose critical transition point displays a linear scaling between electron hopping potential and average bond length, underlined by deformation-potential theory. The validity of the scaling relation is verified in various two-dimensional (2D) lattices regardless of lattice symmetry, periodicity, and form of electron hoppings, based on a generic tight-binding model. Significantly, this linear scaling is shown to set an upper bound for the degree of structural disorder to destroy the topological order in a crystalline solid, as exemplified by formation of vacancies and thermal disorder. Our work formulates a simple framework for understanding the physical nature of TPTs with significant implications in practical applications of topological materials.

42 ENGINEERING↗

NASA NTRS1993

Variations in the Fe mineralogy of bright Martian soil

Bright regions on Mars are interpreted as 'soil' derived by chemical alteration of crustal rocks, whose main pigmentary component is ferric oxide or oxyhydroxide. The mineralogy and mineralogic variability of ferric iron are important evidence for the evolution of Martian soil: mineralogy of ferric phases is sensitive to chemical conditions in their genetic environments, and the spatial distributions of different ferric phases would record a history of both chemical environments and physical mixing. Reflectance spectroscopic studies provide several types of evidence that discriminate possible pigmentary phases, including the position of a crystal field absorption near 0.9 microns and position and strengths of absorptions in the UV-visible wavelength region. Recent telescopic spectra and laboratory measurements of Mars soil analogs suggest that spectral features of bright soil can be explained based on a single pigmentary phase, hematite (alpha-Fe2O3), occurring in both 'nanophase' and more crystalline forms. Here we report on a systematic investigation of Martian bright regions using ISM imaging spectrometer data, in which we examined spatial variations in the position and shape of the approximately 0.9 microns absorption. We found both local and regional heterogeneities that indicate differences in Fe mineralogy. These results demonstrate that bright soils do not represent a single lithology that has been homogenized by eolian mixing, and suggest that weathering of soils in different geologic settings has followed different physical and chemical pathways.

Murchie, Scott↗

DOE OSTI2023

Orientation dependence of the effect of short-range ordering on the plastic deformation of a medium entropy alloy

Multi-principal-element alloys (also known as medium and high entropy alloys) offer a much larger and richer design space than conventional alloys, providing opportunities for discovering new functionalities and their governing physics. Some of these alloys exhibit an outstanding combination of high strength and ductility, linked to the activation of various deformation modes triggered by low-energy stacking faults. However, a pressing question remains: Is the plasticity of medium- and high-entropy alloys governed only by stacking fault energy, or does atomic short-range order (SRO) play a role? Here, to answer this, we investigated how SRO affects the deformation in single-crystalline NiCoCr, with previous contradictory findings. First, we established unique experimental evidence for SRO formation in bulk single crystals using high-energy synchrotron transmission X-Ray Diffraction. By tuning the degree of SRO by aging at high temperatures, twinning density and strain-induced martensitic phase transformation can be significantly increased in the [110] and [111] orientations under tension, increasing the tensile ductility; yet, no increase was observed along the [001] orientation due to lack of TWinning-Induced Plasticity (TWIP) or TRansformation-Induced Plasticity (TRIP), indicating a strong crystallographic orientation dependence. Our first-principles thermodynamic calculations unequivocally show SRO exists and governs the observed microstructural evolution and deformation hardening behavior. Here we find direct proof that SRO triggers a simultaneous TWIP and TRIP in NiCoCr, a rare microstructural evolution path. Our findings establish that the interplay of SRO and plasticity could be exploited to alter deformation modes and yield unprecedented mechanical response in medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Coupling Amorphization and Compositional Optimization of Ternary Metal Phosphides toward High-Performance Electrocatalytic Hydrogen Production

Amorphous materials, with abundant active sites and unique electronic configurations, have the potential to outperform their crystalline counterparts in high-performance catalysis for clean energy. However, their synthesis and compositional optimization remain underexplored due to the strict conditions required for their formation. Here, in this study, we report the synthesis of ternary platinum-nickel-phosphorus (PtNiP) amorphous nanoparticles (ANPs) within milliseconds by flash Joule heating, which features ultrafast cooling that enables the vitrification of metal precursors. Through compositional optimization, the Gibbs free energy of hydrogen adsorption for Pt 4 Ni 4 P 1 ANPs is optimized at 0.02 eV, an almost ideal value, even surpassing that of the benchmark metallic platinum catalyst. As a result, the PtNiP ANPs exhibited superior activity in electrocatalytic hydrogen evolution in acid electrolyte (η 10 ∼ 14 mV, Tafel slope ∼ 18 mV dec –1 , and mass activity 5× higher than state-of-the-art Pt/C). Life-cycle assessment and technoeconomic analysis suggest that, compared to existing processes, our approach enables notable reductions in greenhouse gas emission, energy consumption, and production cost for practical electrolyzer catalyst manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Imaging Bragg Edge Analysis TooLs for Engineering Structures (iBeatles)

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) provides pulsed neutrons with energies varying from epithermal to cold. In preparation for VENUS, the neutron imaging beamline to be located at beam port 10, we have performed a series of experiments focused on wavelength-dependent radiography and computed tomography for a broad range of applications, from materials science to biological tissues.One of the time-of-flight (TOF) techniques that is of interest to the scientific community is the 2-dimensional mapping of phases and average crystalline plane orientation in samples both ex-situ and during applied stresses such as tensile loading and heating. This technique is known as Bragg edgeimaging and relies on the identification of changes of transmission values, fitting of the edge to measure its displacement, and thus identify the shift in lattice parameter due to stresses. One of the challenges of TOF imaging measurements is the amount of data and the inability to observe Bragg edge shifts in real time during an experiment. Thus, we have been focusing on creating a Python-based interface that allows fast data processing and instantaneous mapping and fitting of the Bragg edges, and their evolution through time. Python libraries and Jupyter notebooks have been implemented to facilitate decision making during an experiment. The advantage of the notebooks is the possibility to guide an experiment as they can quickly process and display Bragg edge data. These notebooks can be used independently, or can be combined in a Python Graphical User Interface (GUI) tool called iBeatles. This interface permits visualization and fitting of the Bragg edges, and ultimately back-projects the fitting results onto the radiographs to display a strain map. Assuming data collection has sufficient statistics, the strain mapping analysis can be performed on a pixel-by-pixel basis. This development is a step forward toward a better user experience at the future VENUS beamline in terms of live feedback and productivity. Analysis that used to take days of switching between different applications can now be done in minutes within the

Bilheux, JeanChristophe [Oak Ridge National Labora↗