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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

In-Situ Observation of the Continuous Phase Transition in Determining the High Thermoelectric Performance of Polycrystalline Sn 0.98 Se

Here, we report a comprehensive in-situ phase-change study on polycrystalline Sn 0.98 Se via high-temperature X-ray diffraction and in-situ high-voltage transmission electron microscopy from room temperature to 843 K. The results clearly demonstrate a continuous phase transition from Pnma to Cmcm starting from 573 to 843 K, rather than a sudden transition at 800 K. We also find that the thermal-conductivity rise at high temperature after the phase transition, as commonly seen in pristine SnSe, does not occur in Sn 0.98 Se, leading to a high thermoelectric figure of merit. Density functional theory calculations reveal the origin to be the suppression of bipolar thermal conduction in the Cmcm phase of Sn 0.98 Se due to the enlarged bandgap. This work fills the gap of in-situ characterization on polycrystalline Sn 0.98 Se and provides new insights into the outstanding thermoelectric performance of polycrystalline Sn 0.98 Se.

Band structure↗
DOE OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2008

Lunar Outpost Life Support Trade Studies

Engineering trade-off studies of life support system architecture and technology options were conducted for potential lunar surface mission scenarios within NASA's Constellation Program. The scenarios investigated are based largely on results of the NASA Lunar Architecture Team (LAT) Phase II study. In particular, the possibility of Hosted Sortie missions, the high cost of power during eclipse periods, and the potential to reduce life support consumables through scavenging, in-situ resources, and alternative EVA technologies were all examined. These trade studies were performed within the Systems Integration, Modeling and Analysis (SIMA) element of NASA's Exploration Life Support (ELS) technology development project. The tools and methodology used in the study are described briefly, followed by a discussion of mission scenarios, life support technology options and results presented in terms of equivalent system mass for various regenerative life support technologies and architectures. Three classes of repeated or extended lunar surface missions were investigated in this study along with several life support resource scenarios for each mission class. Individual mission durations of 14 days, 90 days and 180 days were considered with 10 missions assumed for each at a rate of 2 missions per year. The 14-day missions represent a class of Hosted Sortie missions where a pre-deployed and potentially mobile habitat provides life support for multiple crews at one or more locations. The 90-day and 180-day missions represent lunar outpost expeditions with a larger fixed habitat. The 180-day missions assume continuous human presence and must provide life support through eclipse periods of up to 122 hours while the 90-day missions are planned for best-case periods of nearly continuous sunlight. This paper investigates system optimization within the assumptions of each scenario and addresses how the scenario selected drives the life support system to different designs. Subsequently, these analysis results can be used to determine which technologies may be good choices throughout a broad range of architectures.

Lange, Kevin E.↗
DOE OSTI2018

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

Whether lipid rafts are present in the membranes of living cells remains hotly disputed despite their incontrovertible existence in liposomes at 298 K. In attempts to resolve this debate, molecular dynamics (MD) simulations have been extensively used to study lipid phase separation at high resolution. However, computation has been of limited utility in this respect because the experimental distributions of phases in lamellar lipid mixtures are poorly reproduced by simulations. In particular, all-atom (AA) approaches suffer from restrictions on accessible time scales and system sizes whereas the more efficient coarse-grained (CG) force fields remain insufficiently accurate to achieve correspondence with experiment. We refine the CG Martini parameters for the high- and low-melting temperature (T m ) lipids 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) and 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine (DOPC). Our approach involves the modification of bonded Martini parameters based on fitting to atomistic simulations conducted with the CHARMM36 lipid force field. The resulting CG parameters reproduce experimental structural and thermodynamic properties of homogeneous lipid membranes while concurrently improving simulation fidelity to experimental phase diagrams of DPPC, DOPC, and cholesterol lipid mixtures. Importantly, the refined parameters provide much better phase accuracy for regions near the critical point that mimic the lipid concentrations under physiological conditions.

59 BASIC BIOLOGICAL SCIENCES↗
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)↗
NASA NTRS1994

A study of a multi-pinned phase CCD detector for use as a star tracker

This grant has supported studies of the use of charge coupled devices (CCD's) in star trackers in a number of different areas. Among the tasks we have pursued are the following: (1) radiation modeling and the increase in noise equivalent angle as a result of exposure to protons and bremsstrahlung gamma rays; (2) the development of pattern matching software to identify field locations from a CCD image and a pre-existing map of the local area; (3) observations of various stellar fields from the 24 inch telescope at the Offit Observatory at JHU, primarily to test the pattern matching software (these included crowded fields as well as moving objects, like comets); and (4) tracking of very faint objects to determine the faint limit of the CCD system.

Friedman, Scott D.↗
DOE OSTI2019

Evaluation of the Microstructure and Performance of Fe-21Cr-15Ni-6Mn-Nb Nonmagnetic Stainless Steel Welded Joints

In the present study, double-sided gas shield welding (GSW), in a single pass, was applied to Fe-21Cr-15Ni-6Mn-Nb nonmagnetic stainless steel plate. The microstructure and performance of the welded joint were investigated via microstructural and phase analysis, mechanical testing and magnetic analysis. The results showed a satisfactory micrographic appearance with full penetration, and no solidification defects observed in the welded joint, which showed typical epitaxial growth characteristics in the welding solidification. Slight grain growth, with an average size of ~ 18.9 μm, occurred in the heat-affected zone (HAZ). The primary dendrite arms, on both sides of welding joint, grew along the direction of the temperature gradient and met at the centerline of the weld with no parting microstructure in evidence. The secondary dendrite arm spacing was stable in all parts of the weld zone (WZ). The hardness of the weld zone was higher than that of the HAZ and the base metal (BM), with the lowest hardness occurring in the HAZ. The results of tensile testing showed a higher strength of the welded metal (WM) compared to the BM, and a good strength-ductility balance of the welded joint. The impact energy of the HAZ was higher than that of the WZ, corresponding to 60.5 J at room temperature and 52.7 J at − 196 °C. Microvoid coalescence, concurrent with crack propagation along the direction of the long axis of the dendritic sub-grains, was observed during plastic deformation in the WZ. Additionally, the excellent paramagnetic characteristics of the welded specimens were revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

NASICON Na 3 V 2 (PO 4 ) 3 Enables Quasi-Two-Stage Na + and Zn 2+ Intercalation for Multivalent Zinc Batteries

Identifying positive electrode materials capable of reversible multivalent electrochemistry in electrolytes containing divalent ions such as Mg 2+ , Ca 2+ , and Zn 2+ at high operating potentials remains an ongoing challenge in “beyond lithium-ion” research. In this paper, we explore the Zn 2+ charge-storage mechanism of a vanadium-based Na + superionic conductor (NASICON), Na 3 V 2 (PO 4 ) 3 . By using X-ray synchrotron techniques to unravel potential-dependent structure–property relationships, we ascribe the reversible electrochemical behavior of Na 3 V 2 (PO 4 ) 3 to a quasi-two-stage intercalation process that involves both Na+ and Zn 2+ . Initial charging of Na 3 V 2 (PO 4 ) 3 leads to a Na + -extracted phase corresponding to Na 3 V 2 (PO 4 ) 3 , whereas subsequent discharge results predominantly in Na + intercalation followed by Zn 2+ intercalation. Operando X-ray diffraction of Na 3 V 2 (PO 4 ) 3 was used to study the phase changes associated with the first charge/discharge process, and ex situ measurements were used to precisely link the changes in the crystal structure to a quasi-two-stage intercalation of Na + and Zn 2+ . The corresponding changes in the V-oxidation state, V-O coordination, and the presence of Zn 2+ were confirmed by X-ray absorption spectroscopy. The results of this work present a comprehensive understanding of the charge-storage properties for a well-established NASICON structure that confers both the high capacity (~100 mA h g -1 ) and high potential (1.35 and 1.1 V vs Zn/Zn 2+ ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Second dome of superconductivity in YBa 2 Cu 3 O 7 at high pressure

Evidence is growing that a second dome of high-T c superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here, in this study, we use ab initio methods without invoking any free parameters, such as the Hubbard U, to reveal that pressure could turn YBa 2 ⁢Cu 3 ⁢O 7 into an ideal candidate for second dome superconductivity, displaying the predicted signature of strongly hybridized d x 2 -y 2 and d z 2 orbitals. Notably, pressure is found to induce a phase transition replacing the antiferromagnetic phases with an orbitally degenerate d-d phase. Our study suggests that the origin of the second dome is correlated with the oxygen-hole fraction in the CuO 2 planes and the collapse of the pseudogap phase.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Hardware for studying the demixing of aqueous polymer two-phase systems in low gravity

The gravity-free demixing behavior of aqueous polymer two-phase systems (APTPS) has been studied on Earth, and onboard KC-135 aircraft and the Space Shuttle. Results suggest a good correlation between the demixing behavior of isopycnic systems on Earth and the low g behavior of systems exhibiting phase density differences. The short term (20 s) behavior of APTPS onboard KC-135 aircraft has been shown to mimic their initial demixing behavior in space. It appears that the few minutes of low g provided by parabolic rocket flight will be sufficient to study all but the later stages of demixing of APTPS. We are therefore turning our attention toward the design and use of hardware for studying the demixing of APTPS onboard sounding rockets. This seminar will discuss the evolution of hardware and research from hand-held KC-135 and Shuttle hardware through to automated hardware designed for utilization of KC-135, sounding rocket, and Space Shuttle Mid-deck Locker flight opportunities.

Vanalstine, J. M.↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Flight Crew Sleep in Long-Haul Aircraft Bunk Facilities: Survey Results

Modem long-haul aircraft can fly up to 16 continuous hours and provide a 24-hour, global capability. Extra (augmented) flight crew are available on long flights to allow planned rest periods, on a rotating basis, away from the flight deck in onboard crew rest facilities (2 bunks). A NASA/FAA study is under-way to examine the quantity and quality of sleep obtained in long-haul aircraft bunks and the factors that promote or interfere with that sleep. The first phase of the study involved a retrospective survey, followed by a second phase field study to collect standard polysomnographic data during inflight bunk sleep periods. A summary of the Phase I survey results are reported here. A multi-part 54-question retrospective survey was completed by 1,404 flight crew (37% return rate) at three different major US air carriers flying B747-100, 200, 400, and MD- 11 long-haul aircraft. The questions examined demographics, quantity and quality of sleep at home and in onboard bunks, factors that promote or interfere with sleep, and effects on subsequent performance and alertness. Flight crew reported a mean bunk sleep latency of 39.4 mins (SD=28.3 mins) (n=1,276) and a mean total sleep time of 2.2 hrs (SD=1.3 hrs) (n=603). (Different flight lengths could affect overall time available for sleep.) Crew rated 25 factors for their interference or promotion of bunk sleep. Figure I portrays the average ratings for each factor across all three carriers. A principal components analysis of the 25 factors revealed three areas that promoted bunk sleep: physiological (e.g., readiness for sleep), physical environment (e.g., bunk size, privacy), and personal comfort (e.g., blankets, pillows). Five areas were identified that interfered with sleep: environmental disturbance (e.g., background noise, turbulence), luminosity (e.g., lighting), personal disturbances (e.g., bathroom trips, random thoughts), environmental discomfort (e.g., low humidity, cold), and interpersonal disturbances (e.g., bunk partner).

Rosekind, Mark R.↗
DOE OSTI2018

The Effect of Ba Doping on the Structural, Optical, Magnetic, and Dielectric Properties of BiFeO{sub 3} Nanoparticles

Nanoparticles (Nps) of Ba (0, 1 to 5 at.%)-doped BiFeO{sub 3} were synthesized by a sol-gel route at 100 °C using tartaric acid as a chelating agent. The obtained results were studied by using XRD, SEM with EDAX, TEM, UV-vis diffusion reflectance spectra, VSM, and impedance analyzer. EDAX spectra confirmed the presence of Bi, Ba, and Fe in the samples. X-ray diffraction studies showed that BiFeO{sub 3} and Bi{sub 1−x}Ba{sub x}FeO{sub 3} samples exhibited the expected rhombohedral perovskite structure up to a Ba concentration of 3%, whereas 4 and 5% of Ba concentration exhibited the tetragonal phase. TEM studies indicate the particle sizes in the range of 08–28 nm. Reflectance spectra measurements showed a decrease in band gap with increasing Ba concentration. Magnetic properties indicated that the undoped BiFeO{sub 3} and Ba-doped BiFeO{sub 3} samples were ferromagnetic at room temperature. The dielectric constant (ε{sup ′}) and loss (ε{sup ″}) show large dispersion behavior. The dielectric constant increases with an increase of dopant concentration, but a very high value of the dielectric constant was noticed for x = 0.05.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

An atlas of mixed-morphology pairs

Current theories of galaxy formation imply that environment is the most important factor in deciding whether a collapsing region becomes a spiral galaxy or an elliptical galaxy. If this is the case, then isolated pairs comprising a galaxy of each morphology provide an especially interesting test, since, strictly speaking, they should not exist. The first phase of studying E-S pairs is to define a sample which is genuinely isolated and genuinely E-S. The catalog compiled by Karachentsev is the most useful Northern Hemisphere starting point, containing 603 pairs which obeyed certain well-defined angular isolation criteria. All of these pairs now have velocities, enabling further removal of at least some of the non-physical binaries. The conventional cutoff at 500 km s(exp -1) was used for this purpose. However, the morphological types were estimated from Palomar Sky Survey prints, and are consequently not very accurate. It was therefore decided to obtain good charge coupled device (CCD) images in the B-band of all pairs from the Karachentsev sample which were classified as either E-S (73 pairs) or E-SO (91 pairs), for a total of 164 pairs. This includes the 24 pairs with known redshift differences greater than 500 km s(exp -1) (9 E-S and 15 E-SO), which were also imaged in this survey, not only for completeness but also in case the criteria were later changed, or the redshifts were found to be in error. A total of 198 CCD frames were obtained between February 1986 and the present, with most of the observations being completed by the summer of 1987. A number of missing stragglers and replacements for poor quality images were taken more recently. Most observations used the number 1-0.9m telescope at Kitt Peak, with a few frames from the 2.1m. Some pairs required more than one image due to their separation. The morphological study did not require photometric conditions, but calibrations were made for almost all images anyway, and the weather was probably photometric at least half of the time, at least to an accuracy of around 0.1 magnitudes. The results of this first phase will be published in the form of an Atlas, from which any interested readers will be able to select their own sub-sample using their preferred morphological criteria.

Sharp, N. A.↗
DOE OSTI2023

Geothermal Play Fairway Analysis, Part 2: GIS methodology

Play Fairway Analysis (PFA) in geothermal exploration originates from a systematic methodology developed within the petroleum industry and is based on a geologic, geophysical, and hydrologic framework of identified geothermal systems. We tailored this methodology to study the geothermal resource potential of the Snake River Plain and surrounding region, but it can be adapted to other geothermal resource settings. We adapted the PFA approach to geothermal resource exploration by cataloging the critical elements controlling exploitable hydrothermal systems, establishing risk matrices that evaluate these elements in terms of both probability of success and level of knowledge, and building a code-based ‘processing model’ to process results. A geographic information system was used to compile a range of different data types, which we refer to as elements (e.g., faults, vents, heat flow, etc.), with distinct characteristics and measures of confidence. Discontinuous discrete data (points, lines, or polygons) for each element were transformed into continuous interpretive 2D grid surfaces called evidence layers. Because different data types have varying uncertainties, most evidence layers have an accompanying confidence layer which reflects spatial variations in these uncertainties. Risk layers, as defined here, are the product of evidence and confidence layers, and are the building blocks used to construct Common Risk Segment (CRS) maps for heat, permeability, and seal, using a weighted sum for permeability and heat, but a different approach with seal. CRS maps quantify the variable risk associated with each of these critical components. In a final step, the three CRS maps were combined into a Composite Common Risk Segment (CCRS) map, using a modified weighted sum, for results that reveal favorable areas for geothermal exploration. Additional maps are also presented that do not mix contributions from evidence and confidence (to allow an isolated view of evidence and confidence), as well as maps that calculate favorability using the product of components instead of a weighted sum (to highlight where all components are present). Our approach helped to identify areas of high geothermal favorability in the western and central Snake River Plain during the first phase of study and helped identify more precise local drilling targets during the second phase of work. By identifying favorable areas, this methodology can help to reduce uncertainty in geothermal energy exploration and development.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

Insulator-metal transitions in the T phase Cr-doped and M 1 phase undoped VO 2 thin films

${\mathrm{VO}}_{2}$ exhibits several insulating phases (monoclinic $M1,M2$, and triclinic $T)$, and the study of these phases is important for understanding the true nature of the insulator-to-metal transition (IMT) in ${\mathrm{VO}}_{2}$. These insulating phases have small but discernible crystallographic differences in the vanadium chains forming the dimers. Peculiarities of the electron localizations in the dimerized chains for many of the probes such as NMR make it difficult to characterize the true character of these phases [T. J. Huffman et al., Phys. Rev. B 95, 075125 (2017); J. Pouget et al., Phys. Rev. B 10, 1801 (1974)]. We present structural, electrical, ultrafast-reflectivity, and electronic structure studies of the $T$ phase Cr-doped ${\mathrm{VO}}_{2}$ and the $M1$ phase pure ${\mathrm{VO}}_{2}$ thin films, both grown by pulsed laser deposition under identical conditions. An intermediate $M2$ structure is observed in the Cr-doped ${\mathrm{VO}}_{2}$, while the pure ${\mathrm{VO}}_{2}$ directly goes from the insulating monoclinic $M1$ structure to a metallic rutile $R$ structure, manifested by temperature-dependent Raman spectroscopy. Temperature-dependent electronic structure studies utilizing x-ray near-edge absorption spectroscopy reveal that all these insulating phases (monoclinic $M1$ and $M2$ and triclinic $T)$ have similar electronic structures which place these insulating phases into the list of Mott-Hubbard insulators. This is a first combined experimental report on the electronic structure of all the three insulating phases, monoclinic $M1,M2$, and triclinic $T$.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Prediction of a Dynamically Stable New Half-Metallic Phase for the BaN and BaC Compounds

The structural, magnetic, elastic, mechanical, and thermodynamic properties of BaC and BaN compounds in different phases were studied using first-principle calculations based on spin-polarized density functional theory within the generalized gradient approximation (GGA-PBEsol) and the modified Becke–Johnson approach (mBJ-GGA-PBEsol) for the exchange-correlation energy and potential. The following phases—rock-salt (NaCl), CsCl, zinc blende (ZB), NiAs- and WZ-type hexagonal, tetragonal (P4/nmm), and orthorombic (Pnma) phases of BaC and BaN compounds—were considered. We obtained that Pnma phase has the lowest energy configuration as a function of the volume for both the BaN and BaC compounds. The ferromagnetic phase is energetically favored with respect to the non-magnetic phase in the BaN and BaC compounds, except for the CsCl phase in the BaC compound. Considering the phonon dynamics of BaN and BaC compounds in the Pnma, NaCl, ZB, and WZ phases, we observed that the BaN and BaC compounds in the Pnma, NaCl, and ZB phases are dynamically stable. The calculated elastic properties for the Pnma, NaCl, and ZB phases show that they are elastically stable. The Pnma phase for the BaN and BaC compounds, which is a new phase was found to be dynamically and elastically stable. The BaN and BaC compounds exhibit half-metallic behavior in the Pnma, NaCl, and ZB phases. The half-metallic and magnetic character found in the BaN and BaC compounds are attributed to the presence of spin-polarized 2p orbitals of the nitrogen and carbon atoms, respectively. We found that BaN and BaC compounds are half-metallic ferromagnets with magnetic moment of 1 μ{sub B} and 2 μ{sub B} per formula unit, respectively. Using the GGA-PBEsol (mBJ-GGA-PBEsol) approach, our calculated half-metallic gaps for BaN and BaC compounds are 0.22 eV (0.54 eV) and 0.32 eV (0.44 eV) in the Pnma phase, 0.23 eV (1.32 eV) and 0.35 eV (1.00 eV) in the NaCl phase, and 0.38 eV (1.54 eV) and 0.50 eV (1.57 eV) in the ZB phase, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗