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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗
DOE OSTI2023

Ab Initio Simulations of Tritium Diffusion in Al 2 O and Intermetallic Al 12 (TM) 2.34 Aluminide Coating Phases

Density functional theory simulations have been carried out to investigate the diffusion of interstitial tritium in Al 12 (TM) 2.34 and Al 2 O bulk phases. In Al 12 (TM) 2.34 the transition metal (TM) sites are occupied on average by 58.93 at.% Fe, 18.52 at.% Cr, and 22.54 at.% Ni. While the insertion of interstitial tritium in Al 2 O lead to a strong disordering of the structure, we only investigated interstitial tritium in Al 12 (TM) 2.34 and its iron end-member (i.e., Al 12 Fe 2.34 ). Nine diffusion pathways have been investigated along the a-, b-, and c -axis of Al 12 (TM) 2.34 . The direction of fastest diffusion for interstitial tritium is found to be along the b-axis, with a calculated diffusion coefficient of ≈10 -10 m 2 .s -1 at 600 K, which is at least one order of magnitude faster than those previously calculated for interstitial tritium in other Al-rich phases such as Fe2Alx, Fe4Al13, and FeNiAl5 for which D T =10 -11 m 2 .s -1 , ≈10 -12 m 2 .s -1 , and D T ≈10 -13 m 2 .s -1 respectively. The comparison of the energy landscape between Al 12 (TM) 2.34 and Al 12 Fe 2.34 for the fastest diffusion pathways in each axis direction, found that some pathways are not sensitive to transition metal mixing, while other are more affected, leading to higher energy barrier in Al 12 Fe 2.34 in part due to a more energetically favorable formation of Fe—T bond compared to Ni—T. However, we found that both materials have similar diffusion coefficients as the fastest diffusion pathways occurs along pathways that are not very sensitive to transition metal mixing.

36 MATERIALS SCIENCE↗
NASA NTRS2024

Solar-Energetic-Particle Track-Production Rates in Interplanetary Dust Grains at 1 AU

Heavy ( Z >26) solar energetic particles (SEPs) with energies ~1 MeV/nucleon are known to leave visible damage tracks in meteoritic materials. The density of such ‘solar flare tracks’ in lunar and asteroidal samples has been used as a measure of a sample's exposure time to space, yielding critical information on planetary space weathering rates [e.g., 1] and the dynamics and lifetimes of interplanetary dust grains [e.g., 2, 3]. Knowledge of the SEP track accumulation rate in planetary materials at 1 au is critical for properly interpreting observed track densities. Here, we report comparisons of the SEP track-accumulation rate at 1 au from two separate sources: (i) laboratory analysis of returned Apollo sample 64455 and (ii) in-situ measurements of the Z >26, ~1 MeV/nuc SEP flux at the L1 Lagrange point by the Advanced Composition Explorer (ACE) spacecraft. Full details are available in Poppe et al. (2023).

A R Poppe↗
NASA NTRS2024

Comprehensive Observations and Geostatistics of Slope Streaks within the Olympus Mons Aureole

Slope streaks (SS) are enigmatic linear features characterized by relatively low-albedo features that appear and fade on high-albedo slopes on Mars. Despite numerous hypotheses proposed to explain their formation, the primary mechanism behind SS remains elusive. Here, we examine 702 SS features using 32 multitemporal Context Imager (CTX) images and mesoscale modeling data obtained from a site (centered at 31.230°N, 216.281°E) in the Olympus Mons Aureole region. Our investigation revealed several key findings that shed light on the dynamics of SS formation and fading. We discovered a significant preference for SS formation on south-facing (equator-facing) slopes compared to north-facing slopes, with SS being over seven times more likely to occur on the former. Furthermore, SS formation was found to be seasonal with significantly enhanced by a factor of ∼6 near the equinoxes (from solar longitude Ls 337°-42° and 136°-227°) compared to other times of the year. Our analysis also revealed a correlation between the rates of SS formation and fading, with scree slopes exhibited the fastest-fading SS also experiencing the highest rates of newly-formed SS. Additionally, we measured the median starting and stopping slopes of SS to be 23.4° and 14.9°, respectively, significantly below the angle of repose of sand. These low slopes suggest the necessity for an energetic trigger mechanism to initiate SS formation. Infrared spectroscopy revealed that the principal distinction between the material inside and outside of a SS lies in the reduced abundance of dust within the streak. Notably, this site demonstrates the highest rates of SS formation (a 29.6% increase in new SS per Mars year) and fading (a 12% fading of SS per Mars year) ever quantified. These elevated rates may be attributed to the site's topography, which facilitates calm surficial nighttime winds throughout the year, leading to widespread dust deposition. Daytime downhill winds near the ridgelines of S-facing slopes may then trigger movement of newly deposited dust aggregates or alternatively, a Knudsen pump phenomenon could serve as a potential trigger for SS. We propose that SS is inhibited during the northern summer solstice season due to the relatively clear aphelion atmosphere, which limits dust deposition. Similarly, the lack of triggering activity during the winter solstice is likely due to more moderate daytime winds. Overall, our findings are consistent with the wind-triggered dry avalanche hypothesis as a plausible explanation for SS formation.

D E Stillman↗
NASA NTRS1992

Asteroid resources

There are three types of possible asteroidal materials that appear to be attractive for exploitation: (1) volatiles, (2) free metals, and (3) bulk dirt. Because some of the near-Earth asteroids are energetically more accessible than the Moon (require a round-trip total change in velocity less than 9 km/sec, though the trip time would be measured in years not days), such an asteroid might be chosen as the source of any useful material, even if that material was also available on the Moon. Provided that the asteroid was minable, it might therefore be chosen as the source of bulk dirt needed for shielding in low Earth orbit (LEO) or elsewhere in near-Earth space. And the near-Earth asteroids may offer materials that are rare or absent on the surface of the Moon. The relationship between asteroids and meteorites is discussed. A brief overview of the entire range of meteorite compositions, with emphasis on the occurrence of interesting resources is presented. Focus is on materials useful in space, especially volatiles, metals, and raw dirt. Those few materials that may have sufficiently high market value to be worth returning to Earth will be mentioned.

Lewis, John S.↗
DOE OSTI2025

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fast nonthermal processes in pulsed laser deposition

Pulsed laser deposition (PLD) is typically used to grow epitaxial thin films of quantum materials. In this research, we use in situ x-ray scattering to study homoepitaxy of SrTiO 3 by energetic deposition (e-PLD) versus PLD thermalized by a He background gas (th-PLD). Energetic PLD suppresses the lateral growth of two-dimensional islands, which suggests that particles with kinetic energies of ~ 100 eV break up smaller islands. Fast interlayer transport occurs for th-PLD as well as e-PLD, implying a process operating on submicrosecond time scales for incident particles with kinetic energies below 10 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins

Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.

Orientational energy landscapes, Rotational dynami↗
NASA NTRS1988

Pulsed Source Of Energetic Oxygen Atoms

Apparatus developed that generates high-flux pulses of oxygen atoms to bombard specimens in experiments on aging and degradation of materials in low Earth-orbit environment. Preliminary studies of specimens irradiated with atomic oxygen provided spectral evidence of erosion, in addition to measurable mass loss. Intense atomic oxygen pulses also useful in studies of microfabrication techniques.

Caledonia, George↗
NASA NTRS2015

Analysis of Advanced Thermoelectric Materials and Their Functional Limits

The world's demand for energy is increasing dramatically, but the best energy conversion systems operate at approximately 30% efficiency. One way to decrease energy loss is in the recovery of waste heat using thermoelectric (TE) generators. A TE generator is device that generates electricity by exploiting heat flow across a thermal gradient. The efficiency of a TE material for power generation and cooling is determined by the dimensionless Figure of Merit (ZT): ZT = S(exp. 2)sigmaT/κ: where S is the Seebeck coefficient, sigma is the electrical conductivity, T is the absolute temperature, and κ is the thermal conductivity. The parameters are not physically independent, but intrinsically coupled since they are a function of the transport properties of electrons. Traditional research on TE materials has focused on synthesizing bulk semiconductor-type materials that have low thermal conductivity and high electrical conductivity affording ZT values of 1. The optimization of the σ/κ ratio is difficult to achieve using current material formats, as these material constants are complementary. Recent areas of research are focusing on using nanostructural artifacts that introduce specific dislocations and boundary conditions that scatter the phonons. This disrupts the physical link between thermal (phonon) and electrical (electron) transport. The result is that κ is decreased without decreasing σ. These material formats give ZT values of up to 2 which represent approximately 18% energy gain from waste heat recovery. The next challenge in developing the next generation of TE materials with superior performance is to tailor the interconnected thermoelectric physical parameters of the material system. In order to approach this problem, the fundamental physics of each parameter S, sigma, and κ need to be physically understood in their context of electron/phonon interaction for the construction of new high ZT thermoelectric devices. Is it possible to overcome the physical limit imposed by of the effect of phonon lattice oscillation and energetic electrons towards thermal conductivity? Is the Seebeck coefficient, based on the difference in voltage over temperature gradient ( deltaV/deltaT), an intrinsic parameter of each material? All these parameters were manipulated using nano-bridge and twin-lattice structural concepts at the NASA Langley Research Center. This talk will review the current trend of TE research to optimize the ZT and discuss about new approaches on increasing ZT within functional limits of each parameter.

Kim, Hyun Jung↗
NASA NTRS2001

The Summer 1997 Eruption at Pillan Patera on Io: Implications for Ultrabasic Lava Flow Emplacement

Galileo data and numerical modeling were used to investigate the summer 1997 eruption at Pillan Patera on Io. This event, now defined as 'Pillanian' eruption style, included a high-temperature (greater than 1600 C), possibly ultrabasic, 140-km-high plume eruption that deposited dark, orthopyroxene-rich pyroclastic material over greater than 125,000 sq km, followed by emplacement of dark flow-like material over greater than 3100 sq km to the north of the caldera. We estimate that the high-temperature, energetic episode of this eruption had a duration of 52- 167 days between May and September 1997, with peak eruption temperatures around June 28, 1997. Galileo 20 m/pixel images of part of the Pillan flow field show a widespread, rough, pitted surface that is unlike any flow surface we have seen before. We suggest that th.s surface may have resulted from (1) a fractured lava crust formed during rapid, low-viscosity lava surging, perhaps including turbulent flow emplacement; (2) disruption of the lava flow by explosive interaction with a volatile-rich substrate: or (3) a combination of 1 and 2 with or without accumulation of pyroclastic materials on the surface. Well-developed flow lobes are observed, suggesting that this is a relatively distal part of the flow field. Shadow measurements at flow margins indicate a thickness of approx. 8-10 m. We have modeled the emplacement of putative ultrabasic flows from the summer 1997 Pillan eruption using constraints from new Galileo data. Results suggest that either laminar sheet flows or turbulent channelized flows could have traveled 50-150 km on a flat. unobstructed surface, which is consistent with the estimated length of the Pillan flow field (approx. 60 km). Our modeling suggests low thermal erosion rates (less than 0.1 m/d), and that the formation of deep (greater than 20 m) erosion channels was unlikely, especially distal to the source. We calculate a volumetric flow rate of approx. 2-7 x l0(exp 3) cu m/s, which is greater than those for typical Mauna Loa/Kilauea flows but comparable to those for the (1783) Laki eruption and the inferred flow rates of the Roza flows in the Columbia River flood basalts. The differences in ultrabasic eruption styles on Earth and Io appear to be controlled by the different eruption environments: Plumes at sites of ultrabasic eruptions on Io suggest strong magma-volatile: interactions on a low-gravity body lacking an atmosphere, whereas the geology at sites of komatiite eruptions on Earth suggest mostly submarine emplacement of thick flows with a pronounced lack of subaerial explosive activity.

Williams, David A.↗
NASA NTRS2001

The Summer 1997 Eruption at Pillan Patera on Io: Implications for Ultrabasic Lava Flow Emplacement

Galileo data and numerical modeling were used to investigate the summer 1977 eruption at Pillan Patera on Io. This event, now defined as "Pillanian" eruption style, included a high-temperature (greater than 1600 C), possible ultrabasic , 140-km-high plume eruption that deposited dark, orthopyroxene-rich pyroclastic material over greater than 125,000 sq km, followed by emplacement of dark flow-like material over greater than 3100 sq km to the north of the caldera. We estimate that the high-temperature, energetic episode of this eruption had a duration of 52 - 167 days between May and September 1997, with peak eruption temperatures around June 28, 1997. Galileo 20 m/pixel images of part of the Pillan flow field show a wide-spread, rough, pitted surface that is unlike any flow surface we have seen before. We suggest that this surface may have resulted from: 1. A fractured lava crust formed during rapid, low-viscosity lava surging, perhaps including turbulent flow emplacement. 2. Disruption of the lava flow by explosive interaction with a volatile-rich substrate. or 3. A combination of 1 and 2 with or without accumulation of pyroclastic material on the surface. Well-developed flow lobes are observed, suggesting that this is a relatively distant part of the flow field.Shadow measurements at flow margins indicate a thickness of-8 - 10 m. We have modeled the emplacement of putative ultrabasic flow from the summer 1997 Pillan eruption using constraints from new Galileo data. Results suggest that either laminar sheet flows or turbulent channelized flows could have traveled 50 - 150 km on a flat, unobstructed surface, which is consistent with the estimated length of the Pillan flow field (approx. 60 km). Our modeling suggests low thermal erosion rates (less than 4.1 m/d), and that the formation of deep (greater than 20 m) erosion channels was unlikely, especially distal to the source. We calculate a volumetric flow rate of approx. 2 - 7 x 10(exp 3)cu m/s, which is greater than those for typical Mauna Loa/Kilaueaq flows but comparable to those for the (1783) Laki eruption and the inferred flow rates of the Roza flows in the Columbia River flood basalts. The differences in ultrabasic eruption styles on Earth and Io appear to be controlled by the different eruption environments; Plumes at sites of ultrabasic eruptions on Io suggest strong magma-volatile interactions on a low-gravity body lacking an atmosphere, whereas the geology at sites of komatiite eruptions on Earth suggest mostly submarine emplacement of thick flows with a pronounced lack of subaerial explosive activity.

Williams, David A.↗
DOE OSTI2021

Facile ab initio approach for self-localized polarons from canonical transformations

Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not geared toward quantitative predictions. Here we show a formalism based on canonical transformations to compute the polaron formation energy and wave function using ab initio e-ph interactions. Comparison of the calculated polaron and band-edge energies allows us to determine whether charge carriers in a material favor a localized small polaron over a delocalized Bloch state. Due to its low computational cost, our approach enables efficient studies of the formation and energetics of small polarons, as we demonstrate by investigating electron and hole polaron formation in alkali halides and metal oxides and peroxides. We outline refinements of our scheme and extensions to compute transport in the polaron hopping regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geometric transformation and three-dimensional hopping of Hopf solitons

Arising in many branches of physics, Hopf solitons are three-dimensional particle-like field distortions with nontrivial topology described by the Hopf map. Despite their recent discovery in colloids and liquid crystals, the requirement of applied fields or confinement for stability impedes their utility in technological applications. Here we demonstrate stable Hopf solitons in a liquid crystal material without these requirements as a result of enhanced stability by tuning anisotropy of parameters that describe energetic costs of different gradient components in the molecular alignment field. Nevertheless, electric fields allow for inter-transformation of Hopf solitons between different geometric embodiments, as well as for their three-dimensional hopping-like dynamics in response to electric pulses. Numerical modelling reproduces both the equilibrium structure and topology-preserving out-of-equilibrium evolution of the soliton during switching and motions. Our findings may enable myriads of solitonic condensed matter phases and active matter systems, as well as their technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multiphase phase-field approach for solid–solid phase transformations via propagating interfacial phase in HMX

In this study, a thermodynamically consistent multiphase phase-field theory has been formulated to describe temperature-induced solid–solid phase transformations via an interfacial phase. This theory satisfies all thermodynamic equilibrium and stability conditions. It allows us to formulate the analytical solutions of the interface profile, energy, width, and velocity for each of the propagating solid–melt and solid–solid interfaces. The formation of the intermediate melt during solid–solid phase transformation has been studied hundreds of degrees below melting temperature in the HMX energetic crystal. The effect of the penalizing term in the phase-field model and two nanoscale material parameters on the appearance and degree of disordering of intermediate melt has been analyzed for the non-equilibrium interface. The developed approach is applicable to phase transitions in geological, pharmaceutical, ferroelectric, colloidal, and superhard materials where phase transformations occur via the intermediate phase.

Roy, Arunabha M. (ORCID:000000034790726X)↗
DOE OSTI2025

Irradiation-induced gas production in REBCO-based magnet materials used for future compact fusion reactors

Nuclear fusion is an enticing alternative to current sources of energy, with multilayered Rare-Earth Barium Copper Oxide (REBCO) coated conductors deemed pivotal in the race toward fully realized, commercially viable, and magnetic confinement fusion reactors. In this study, we simulated the ion spectrum expected to evolve from REBCO's nickel-based Hastelloy C-276 substrate and copper stabilizer in an affordable robust compact-like reactor. We then emulated this gas production through helium implantation to investigate changes in materials and superconducting properties. Our results revealed that the substrate and stabilizer are capable of producing protons energetic enough to recoil throughout the tape thickness in appreciable doses, and alphas energetic enough to deposit 7.54 × 1014 ions/cm2 or 50.1 helium appm in the superconducting layer over a 30-year reactor lifetime. The superconducting layer of SuperPower® tapes exhibited at least double the swelling rate of the other major layers, and both SuperPower and Fujikura Ltd. tapes displayed microstructural changes in the REBCO layer not observed in isotropic metals. For the estimated lifetime fluence, the Fujikura tapes showed a ∼1 K reduction in critical temperature and a 32% degradation in critical current for compact reactor-relevant conditions (16 T, 20 K). Nuclear transmutation, low-temperature solder implantations, gas-ion evolution, the influence of gas production on vortex dynamics, and other related considerations are also discussed.

Reis, Chris↗
NASA NTRS1985

The great flare of 1982 June 6

The great soft X-ray (SXR) flare (X12) of the past solar maximum was observed by Hinotori and by Big Bear Solar Observatory (BBSO) on June 6, 1982. Hinotori data consist of hard X-ray (HXR) and SXR images in the rise and decay of the flare, high-resolution soft X-ray spectra throughout the flare, and HXR and gamma-ray data. The BBSO data include films of H-alpha, H-alpha blue wing, D3 and longitudinal magnetic field, as well as video tapes of continuum. Images in HXR, SXR, H-alpha, D3 and the continuum are compared and SXR spectra analyzed. The flare resulted from extended motion of a large spot shearing the magnetic field. D3 and white-light images exhibit a progression from fast flashes to two ribbons, while both HXR and SXR are centered on the optical kernels. The continuum emission shows the same temporal behavior as the HXR at 160 keV. In its early phases, the Fe XXV line was double-peaked, and a decreasing blueshifted (up to 400 km/sec) component was observed, from which the evaporation rate of chromospheric material was estimated. It is suggested that this upflow is adequate to supply the coronal cloud. Flare energetics are discussed in detail, and it is concluded that a significant amount of energy was deposited in the corona, and that nonthermal electrons are the major energy input.

Tanaka, K.↗
NASA NTRS1989

Flexible, Polymer-Filled Metallic Conductors

Procedure developed to make materials both flexible and reasonably good electrical conductors. Metal or polymer sheet substrate cleaned with beam of energetic inert-gas ions to remove adsorbed gases and contaminants from surface. After cleaning, substrate coated by cosputter deposition of both conductive metal and flexible polymer. Removed by either mechanical or chemical-dissolution technique, and resulting flexible metal/polymer conductor bonded at low temperature to conductor-surface contacts.

Banks, Bruce A.↗