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At least 127 records · Page 7

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DOE OSTI2023

Diffusion of Sn donors in β-Ga 2 O 3

Diffusion of the n-type dopant Sn in β-Ga 2 O 3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies ( V Ga ) through the formation and dissociation of intermittent mobile V Ga Sn Ga complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a V Ga Sn Ga complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10 –1 cm 2 /s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗

DOE OSTI2022

2,3-Diphenylthieno[3,4-b]pyrazines as Hole-Transporting Materials for Stable, High-Performance Perovskite Solar Cells

High-performance and durable perovskite solar cells (PSCs) have advanced rapidly, enabled in part by the development of superior interfacial hole-transporting layers (HTLs). Here, in this study, a new series of 2,3-diphenylthieno[3,4-b]pyrazine (DPTP)-based small molecules containing bis- and tetrakis-triphenyl amino donors (1–3) was synthesized from simple, low-cost, and readily available starting materials. The matched energy levels, ideal surface topographies, high hole mobilities of 8.57 × 10 –4 cm 2 V –1 S –1 , and stable chemical structures of DPTP-4D (3) make it an effective hole-transporting material, delivering a PCE of 20.18% with high environmental, thermal, and light-soaking stability when compared to the reference HTL materials, doped Spiro-OMeTAD and PTAA in PSC n-i-p planar devices. Overall, these DPTP-based molecules are promising HTM candidates for the fabrication of stable PSCs.

14 SOLAR ENERGY↗

DOE OSTI2026

Conserving asphalt resources: Rethinking rejuvenator performance evaluation through peptizing efficiency

Timely rejuvenation and restoration of asphalt are essential conservation practices that help preserve and extend the service life of roads, bridges, driveways, and parking lots. The performance of asphalt rejuvenators is often assessed based on their diffusion rates and softening power, yet these metrics alone fail to capture true rejuvenation potential. Here, this study integrates density functional theory (DFT) modeling with experimental analysis to show that rejuvenation effectiveness is primarily governed by molecular interactions with oxidized asphaltene nanoaggregates. DFT results revealed that amide- and unsaturated-chain compounds, such as hexadecanamide, oleic acid, and 9,17-octadecadienal, act cooperatively to disrupt π–π stacking and exfoliate asphaltene layers, reducing binding strength and enhancing dispersion. Unlike bulky, rigid molecules that remain trapped, these components remain mobile and repeatedly interact with multiple aggregation sites. Experimental validation using rheometry and FTIR confirmed that such molecularly compatible rejuvenators restore the binder flexibility and polydispersity, even when diffusion is relatively slow. Building on this mechanistic foundation, six rejuvenators (A2, A5, A7, A8, A9, and A10) were evaluated using a three-metric performance framework encompassing cracking resistance (Glover–Rowe parameter), UV stability, and surface hydrophobicity. Among the six rejuvenators evaluated, A9 exhibited the highest overall performance, reducing the Glover–Rowe cracking parameter by 85% (from 351 kPa to 53 kPa), demonstrating the greatest resistance to UV-induced aging with a stability index of 4.17 h·kPa⁻¹, and increasing surface hydrophobicity to a contact angle of 103.6°. Its superior performance is primarily attributed to its amide- and unsaturated-chain components, which act cooperatively to disrupt π–π stacking interactions and exfoliate asphaltene layers, thereby promoting molecular deagglomeration and enhancing long-term durability. These results shift the criteria for selecting rejuvenators: effective candidates must pair the electronic capability to unlock aged asphaltenes with sufficient structural stability to resist secondary aging and restore hydrophobicity. Restoring hydrophobicity is critical, as aging reduces the asphalt’s water repellency and increases water diffusion, which in turn accelerates moisture-related damage; consequently, a high-performing rejuvenator must effectively restore the binder’s hydrophobic characteristic. Collectively, these findings provide a framework for the rational design of next-generation of bio-based rejuvenators that enhance pavement longevity and promote long-term sustainability.

Aging↗

DOE OSTI2024

Quantifying Variability and Controls of Riverine Dissolved Organic Carbon Exported to Arctic Coastal Margins of North America (Final Report)

This project involved implementation and application of a coupled permafrost hydrology and dissolved organic carbon process models to investigate how spatial and seasonal variations in terrestrial hydrology and soil freeze/thaw dynamics influence the mobilization, loading, and export of organic carbon to the stream network for selected arctic basins across northern Alaska and northwest Canada. The model simulations were constrained by detailed observations of in- stream chemistry, soil active layer profile moisture and temperature dynamics, streamflow, soil carbon inventories and satellite microwave remote sensing based assessments of surface soil freeze-thaw dynamics. We developed and applied the numerical modeling and data analysis, incorporating observed data for calibration and validation, in order to investigate the terrestrial hydrology, permafrost dynamics, and associated DOC production and loading to rivers across a region encompassing watersheds draining to the coast. The project produced six publications and three datasets archived in public repositories.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1973

Variable features on Mars. II - Mariner 9 global results.

Systematic Mariner 9 monitoring of the space and time distribution of Martian bright and dark markings, the streaks and splotches, indicates a range of global correlations. The time-variable classical dark markings owe their configurations and variability to their constituent streaks and splotches, produced by windblown dust. Streaks and splotches are consistent wind direction indicators. Correlation of global streak patterns with general circulation models shows that velocities of about 50 to 90 m/sec above the boundary layer are necessary to initiate grain motion on the surface and to produce streaks and splotches. Detailed examples of changes in Syrtis Major, Lunae Palus, and Promethei Sinus are generally consistent with removal of bright sand and dust and uncovering of darker underlying material as the active agent in such changes, although dark mobile material probably also exists on Mars. The generation of streaks and the progressive albedo changes observed require only threshold velocities of about 2 m/sec for about 1 day at the grain surface.

Sagan, C.↗

NASA NTRS2001

MOLA-Based Landing Site Characterization

The Mars Global Surveyor (MGS) Mars Orbiter Laser Altimeter (MOLA) data provide the basis for site characterization and selection never before possible. The basic MOLA information includes absolute radii, elevation and 1 micrometer albedo with derived datasets including digital image models (DIM's illuminated elevation data), slopes maps and slope statistics and small scale surface roughness maps and statistics. These quantities are useful in downsizing potential sites from descent engineering constraints and landing/roving hazard and mobility assessments. Slope baselines at the few hundred meter level and surface roughness at the 10 meter level are possible. Additionally, the MOLA-derived Mars surface offers the possibility to precisely register and map project other instrument datasets (images, ultraviolet, infrared, radar, etc.) taken at different resolution, viewing and lighting geometry, building multiple layers of an information cube for site characterization and selection. Examples of direct MOLA data, data derived from MOLA and other instruments data registered to MOLA arc given for the Hematite area.

Duxbury, T. C.↗

NASA NTRS2001

Astrobiology Investigations at a Martian Hematite Site

Christensen et al, using data from the Mars Global Surveyor Thermal Emission Spectrometer (TES), have identified gray crystalline hematite in a 350 km by 750 km region near Sinus Meridiani. The deposit corresponds closely to the low-albedo highlands unit 'sm', mapped as a wind-eroded, ancient, subaqueous sedimentary deposit. Christensen et al interpreted the Sinus Meridiani deposit to be 'an in-place, rock-stratigraphic sedimentary unit characterized by smooth, friable layers composed primarily of basaltic sediments with approximately 10 to 15 % crystalline gray hematite.' Christensen et al discussed five possible mechanisms for the formation of this deposit: direct precipitation from standing, oxygenated, Fe-rich water; precipitation from Fe-rich hydrothermal fluids; low-temperature dissolution and precipitation through mobile groundwater leaching; surface weathering and coatings; thermal oxidation of magnetite-rich lavas. Four of these mechanisms involve the interactions of rock with water, and thus have implications in the search for evidence of microbial life.

Allen, Carlton, C.↗

DOE OSTI2023

Elimination of the bias-stress effect in ligand-free quantum dot field-effect transistors

Field-effect transistors (FETs) made from colloidal quantum dot (QD) solids commonly suffer from current–voltage hysteresis caused by the bias-stress effect (BSE), which complicates fundamental studies of charge transport in QD solids and the use of QD FETs in electronics. Here, we show that the BSE can be eliminated in n-channel PbSe QD FETs by first removing the QD ligands with a dose of H 2 S gas and then infilling the QD films with alumina by atomic layer deposition (ALD). The H 2 S-treated, alumina-infilled FETs have stable, hysteresis-free device characteristics (total short-term stability), indefinite air stability (total long-term stability), and a high electron mobility of up to 14 cm 2 V −1 s −1 , making them attractive for QD circuitry and optoelectronic devices. The BSE-free devices are utilized to conclusively establish the dependence of the electron mobility on temperature and QD diameter. We demonstrate that the BSE in these devices is caused by both electron trapping at the QD surface and proton drift within the film. The H 2 S/alumina chemistry produces ligand-free PbSe/PbS/Al 2 O 3 interfaces that lack the traps that cause the electronic part of the BSE, while full alumina infilling stops the proton motion responsible for the ionic part of the BSE. In conclusion, our matrix engineering approach should aid efforts to eliminate the BSE, boost carrier mobilities, and improve charge transport in other types of nanocrystal solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti/Fe-Based Oxides

Elemental substitution is well-known to benefit hydrogen storage in the intermetallic compound TiFe; however, the impact of these substituents on the native and passivating surface oxide has not been well-established. Here, we perform density functional theory calculations on several characteristic oxides that are likely to form on exposed TiFe surfaces, specifically, TiO 2 , FeO, TiFeO 3 , and Ti 4 Fe 2 O. In TiO 2 and TiFeO 3 , additional acceptor species substituting for Ti can increase the solubility of protonic hydrogen (H i + ), likely enhancing hydrogen permeation of the oxide layer. In FeO, few dopants will act as acceptors, and hydrogen will incorporate as substitutional H O + , which is likely to be less mobile and will hinder hydrogen permeation. Finally, we find that Ti 4 Fe 2 O, which is thermodynamically metastable, may be stabilized by defects under O-poor conditions, although the presence of certain substitutional elements can destabilize it. In general, Mn, V, and Cr are among the best substituents for enhancing hydrogenation through the oxide layer. In conclusion, our results help to explain what features make additional elements particularly effective for enabling reversible hydrogen storage in TiFe, and they can guide further technological development of high-performing TiFe-based alloys for future energy applications.

organic↗

NASA NTRS2015

Development of Additive Construction Technologies for Application to Development of Lunar/Martian Surface Structures Using In-Situ Materials

For long-duration missions on other planetary bodies, the use of in situ materials will become increasingly critical. As human presence on these bodies expands, so must the breadth of the structures required to accommodate them including habitats, laboratories, berms, radiation shielding for natural radiation and surface reactors, garages, solar storm shelters, greenhouses, etc. Planetary surface structure manufacturing and assembly technologies that incorporate in situ resources provide options for autonomous, affordable, pre-positioned environments with radiation shielding features and protection from micrometeorites, exhaust plume debris, and other hazards. The ability to use in-situ materials to construct these structures will provide a benefit in the reduction of up-mass that would otherwise make long-term Moon or Mars structures cost prohibitive. The ability to fabricate structures in situ brings with it the ability to repair these structures, which allows for the self-sufficiency and sustainability necessary for long-duration habitation. Previously, under the auspices of the MSFC In-Situ Fabrication and Repair (ISFR) project and more recently, under the jointly-managed MSFC/KSC Additive Construction with Mobile Emplacement (ACME) project, the MSFC Surface Structures Group has been developing materials and construction technologies to support future planetary habitats with in-situ resources. One such additive construction technology is known as Contour Crafting. This paper presents the results to date of these efforts, including development of novel nozzle concepts for advanced layer deposition using this process. Conceived initially for rapid development of cementitious structures on Earth, it also lends itself exceptionally well to the automated fabrication of planetary surface structures using minimally processed regolith as aggregate, and binders developed from in situ materials as well. This process has been used successfully in the fabrication of construction elements using lunar regolith simulant and Mars regolith simulant, both with various binder materials. Future planned activities will be discussed as well.

Werkheiser, Niki J.↗

DOE OSTI2020

Assessing atomically thin delta-doping of silicon using mid-infrared ellipsometry

Hydrogen lithography has been used to template phosphine-based surface chemistry to fabricate atomic-scale devices, a process we abbreviate as atomic precision advanced manufacturing (APAM). In this work, we use mid-infrared variable angle spectroscopic ellipsometry (IR-VASE) to characterize single-nanometer thickness phosphorus dopant layers (δ-layers) in silicon made using APAM compatible processes. A large Drude response is directly attributable to theδ-layer and can be used for nondestructive monitoring of the condition of the APAM layer when integrating additional processing steps. Furthermore, the carrier density and mobility extracted from our room temperature IR-VASE measurements are consistent with cryogenic magneto-transport measurements, showing that APAM δ-layers function at room temperature. Finally, the permittivity extracted from these measurements shows that the doping in the APAM δ-layers is so large that their low-frequency in-plane response is reminiscent of a silicide. However, there is no indication of a plasma resonance, likely due to reduced dimensionality and/or low scattering lifetime.

2D material↗

NASA NTRS1989

Mars rover concept development

A structured study effort to develop an extensive, innovative set of mobility and navigation concepts for a planetary exploration vehicle along with the concomitant value system and evaluation tools is presented. A further objective is to submit these concepts to a rigorous, structured evaluation process to derive the most promising candidate systems. To support the evaluation process, a three-layer computer model of the Martian surface was developed, based on the 1/64 deg Digital Elevation Model (DEM) of Mars. Local surface roughness based on measured Martian slope distribution and power spectral density was superimposed on the DEM, and rocks based on Moore's distribution model were added. To assess performance, selected concepts were modeled using DADS, and simulations were run with the vehicle traversing the Martian surface model, including one-meter-high vertical steps and one-meter-wide crevasses. The design details of three promising candidate systems are presented, along with the discussion of their evolution with some recommendations.

Mctamaney, Louis S.↗

NASA NTRS1988

Properties of undoped and manganese-doped InGaAsP grown by liquid phase electroepitaxy

Undoped and manganese-doped InGaAsP epilayers lattice matched to InP substrate have been grown by the liquid phase electroepitaxy technique. The dependence of growth velocity on current density for both undoped and doped layers has been studied. Layers of good surface morphology with hole concentrations in the range from 8 x 10 to the 16th to 4 x 10 to the 18th/cu cm have been achieved. The activation energy of the manganese acceptor level was estimated to vary from 57 to 32 meV with increasing hole concentration. The temperature dependence of carrier mobility data was analyzed in terms of different scattering mechanisms and the values of acceptor and donor densities determined were compared with those obtained from the temperature variation of Hall concentration data. Dependences of photoluminescence peak energy and intensity on the temperature and incident excitation levels have been investigated.

Iyer, Shanthi N.↗

NASA NTRS2004

Adaptive Bio-Inspired Wireless Network Routing for Planetary Surface Exploration

Wireless mobile networks suffer connectivity loss when used in a terrain that has hills, and valleys when line of sight is interrupted or range is exceeded. To resolve this problem and achieve acceptable network performance, we have designed an adaptive, configurable, hybrid system to automatically route network packets along the best path between multiple geographically dispersed modules. This is very useful in planetary surface exploration, especially for ad-hoc mobile networks, where computational devices take an active part in creating a network infrastructure, and can actually be used to route data dynamically and even store data for later transmission between networks. Using inspiration from biological systems, this research proposes to use ant trail algorithms with multi-layered information maps (topographic maps, RF coverage maps) to determine the best route through ad-hoc network at real time. The determination of best route is a complex one, and requires research into the appropriate metrics, best method to identify the best path, optimizing traffic capacity, network performance, reliability, processing capabilities and cost. Real ants are capable of finding the shortest path from their nest to a food source without visual sensing through the use of pheromones. They are also able to adapt to changes in the environment using subtle clues. To use ant trail algorithms, we need to define the probability function. The artificial ant is, in this case, a software agent that moves from node to node on a network graph. The function to calculate the fitness (evaluate the better path) includes: length of the network edge, the coverage index, topology graph index, and pheromone trail left behind by other ant agents. Each agent modifies the environment in two different ways: 1) Local trail updating: As the ant moves between nodes it updates the amount of pheromone on the edge; and 2) Global trail updating: When all ants have completed a tour the ant that found the shortest route updates the edges in its path.

Alena, Richard I.↗

NASA NTRS1999

Autonomous Image Analysis for Future Mars Missions

To explore high priority landing sites and to prepare for eventual human exploration, future Mars missions will involve rovers capable of traversing tens of kilometers. However, the current process by which scientists interact with a rover does not scale to such distances. Specifically, numerous command cycles are required to complete even simple tasks, such as, pointing the spectrometer at a variety of nearby rocks. In addition, the time required by scientists to interpret image data before new commands can be given and the limited amount of data that can be downlinked during a given command cycle constrain rover mobility and achievement of science goals. Experience with rover tests on Earth supports these concerns. As a result, traverses to science sites as identified in orbital images would require numerous science command cycles over a period of many weeks, months or even years, perhaps exceeding rover design life and other constraints. Autonomous onboard science analysis can address these problems in two ways. First, it will allow the rover to preferentially transmit "interesting" images, defined as those likely to have higher science content. Second, the rover will be able to anticipate future commands. For example, a rover might autonomously acquire and return spectra of "interesting" rocks along with a high-resolution image of those rocks in addition to returning the context images in which they were detected. Such approaches, coupled with appropriate navigational software, help to address both the data volume and command cycle bottlenecks that limit both rover mobility and science yield. We are developing fast, autonomous algorithms to enable such intelligent on-board decision making by spacecraft. Autonomous algorithms developed to date have the ability to identify rocks and layers in a scene, locate the horizon, and compress multi-spectral image data. We are currently investigating the possibility of reconstructing a 3D surface from a sequence of images acquired by a robotic arm camera. This would then allow the return of a single completely in focus image constructed only from those portions of individual images that lie within the camera's depth of field. Output from these algorithms could be used to autonomously obtain rock spectra, determine which images should be transmitted to the ground, or to aid in image compression. We will discuss these algorithms and their performance during a recent rover field test.

Gulick, V. C.↗

DOE OSTI2020

Acid Erosion of Carbonate Fractures and Accessibility of Arsenic-Bearing Minerals: In Operando Synchrotron-Based Microfluidic Experiment

Underground flows of acidic fluids through fractured rock can create new porosity and increase accessibility to hazardous trace elements such as arsenic. In this study, we developed a custom microfluidic cell for an in operando synchrotron experiment using X-ray attenuation. The experiment mimics reactive fracture flow by passing an acidic fluid over a surface of mineralogically heterogeneous rock from the Eagle Ford shale. Over 48 h, calcite was preferentially dissolved, forming an altered layer 200–500 μm thick with a porosity of 63–68% and surface area >10$\times$ higher than that in the unreacted shale as shown by xCT analyses. Calcite dissolution rate quantified from the attenuation data was 3 $\times$ 10 –4 mol/m 2 s and decreased to 3 $\times$ 10 –5 mol/m 2 s after 24 h because of increasing diffusion limitations. Erosion of the fracture surface increased access to iron-rich minerals, thereby increasing access to toxic metals such as arsenic. Quantification using XRF and XANES microspectroscopy indicated up to 0.5 wt % of As(-I) in arsenopyrite and 1.2 wt % of As(V) associated with ferrihydrite. This study provides valuable contributions for understanding and predicting fracture alteration and changes to the mobilization potential of hazardous metals and metalloids.

58 GEOSCIENCES↗

NASA NTRS2013

Microwave Sinterator Freeform Additive Construction System (MS-FACS)

The harmful properties of lunar dust, such as small size, glass composition, abnormal surface area, and coatings of imbedded nanophase iron, lead to a unique coupling of the dust with microwave radiation. This coupling can be exploited for rapid sintering of lunar soil for use as a construction material that can be formed to take on an infinite number of shapes and sizes. This work describes a system concept for building structures on the lunar surface using lunar regolith (soil). This system uses the ATHLETE (All-Terrain Hex- Limbed Extra-Terrestrial Explorer) mobility system as a positioning system with a microwave print head (similar to that of a smaller-scale 3D printer). A processing system delivers the lunar regolith to the microwave print head, where the microwave print head/chamber lays down a layer of melted regolith. An arm on the ATHLETE system positions the layer depending on the desired structure.

Howe, Alan S.↗