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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Carbon Solubility in Silicon-Iron-Bearing Metals during Core Formation on Mercury

Recent results obtained from the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft showed the surface of Mercury has high S abundances (approximately 4 wt%) and low Iron(II) Oxide abundances (less than 2 wt%). Based on these extreme values, the oxygen fugacity of Mercury's surface materials was estimated to be approximately 3 to 7 log(sub 10) units below the IW buffer (Delta IW-3 to Delta IW-7). This highly reducing nature of the planet has resulted in a large core and relatively thin mantle, extending to only approximately 420 km depth (corresponding to a core-mantle boundary pressure of approximately 4-7 GPa) within the planet. Furthermore, MESSENGER results have suggested the presence of carbon on the surface of the planet. Previous experimental results from have also suggested the possibility of a primary floatation crust on Mercury composed of graphite, produced after a global magma ocean event. With these exotic conditions of this compositional end-member planet, it begs the question, what is the core composition of Mercury? Although no definitive conclusion has been reached, previous studies have made advances towards answering this question. Riner et al. and Chen et al. looked at iron sulfide systems and implemented various crystallization and layered core scenarios to try and determine the composition and structure of Mercury's core. Malavergne et al. examined core crystallization scenarios in the presence of sulfur and silicon. Hauck et al. used the most recent geophysical constraints from the MESSENGER spacecraft to model the internal structure of Mercury, including the core, in a iron-sulfur-silicon system. More recently, Chabot et al. conducted a series of metal-silicate partitioning experiments in a iron-sulfur-silicon system. These results showed the core of Mercury has the potential to contain more than 15 wt% silicon. However, with the newest results from MESSENGER's low altitude campaign, carbon is another potential light element that could be incorporated into Mercury's core. The goal of this study is to determine the carbon concentration at graphite saturation in various silicon-iron bearing metals relevant to possible mercurian core compositions. Future experiments will include the addition of sulfur into these metals.

Vander Kaaden, Kathleen E.↗
NASA NTRS1989

Pulsed Molecular Beams For Growth Of InAs On GaAs

Pauses for annealing reduce number of defects. Deposition process that includes pulsed molecular beams produces high-quality epitaxial layers of indium arsenide on gallium arsenide substrates. Layers made as much as 30 atoms thick without introducing excessive numbers of dislocations, despite 7.4-percent mismatch between InAs and GaAs crystal lattices. Layers offer superior electrical properties in such devices as optically addressed light modulators, infrared sensors, semiconductor lasers, and high-electron-mobility transistors. Technique applicable to other epitaxial systems in which lattices highly mismatched.

Grunthaner, Frank J.↗
DOE OSTI2024

Designed 2D protein crystals as dynamic molecular gatekeepers for a solid-state device

The sensitivity and responsiveness of living cells to environmental changes are enabled by dynamic protein structures, inspiring efforts to construct artificial supramolecular protein assemblies. However, despite their sophisticated structures, designed protein assemblies have yet to be incorporated into macroscale devices for real-life applications. We report a 2D crystalline protein assembly of C98/E57/E66 L-rhamnulose-1-phosphate aldolase ( CEE RhuA) that selectively blocks or passes molecular species when exposed to a chemical trigger. CEE RhuA crystals are engineered via cobalt(II) coordination bonds to undergo a coherent conformational change from a closed state (pore dimensions <1 nm) to an ajar state (pore dimensions ~4 nm) when exposed to an HCN(g) trigger. When layered onto a mesoporous silicon (pSi) photonic crystal optical sensor configured to detect HCN (g) , the 2D CEE RhuA crystal layer effectively blocks interferents that would otherwise result in a false positive signal. The 2D CEE RhuA crystal layer opens in selective response to low-ppm levels of HCN (g) , allowing analyte penetration into the pSi sensor layer for detection. These findings illustrate that designed protein assemblies can function as dynamic components of solid-state devices in non-aqueous environments.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Low-Loss Microstrip Transmission Line Fabricated with Improved Liftoff Process

The µ-Spec integrated spectrometer operating at ~500 GHz, employs thin film superconducting Nb microstrip transmission lines deposited directly on a thin (450 nm) single-crystal silicon dielectric. This single-crystal silicon layer is chosen as the dielectric layer due to its low intrinsic loss, with the goal of achieving both high- efficiency and precise phase control in a compact spectrometer architecture. To avoid roughening or etching through the thin single-crystal silicon dielectric a liftoff technique was developed for patterning these microstrip transmission lines and ground plane structures. This two- layer liftoff process was designed for use with sputter deposition and resulted in a US patent. Although this original technique provided precise control of linewidth, results of initial prototype spectrometer devices and separate diagnostic co-planer waveguide resonator devices showed that unexpected loss was being introduced due to the lift-off process. This extra loss was believed to be due to the “tails” (thin tapered regions) at the edge of the metal traces resulting from the sputtering process, as well as an amorphous oxide layer at the Nb-Si interface. We have since demonstrated an improved lift-off technique, which provides a clean metal-Si interface and removes the loss-inducing tails by a two-step selective etching method. This results in a decrease in microwave loss by more than an order of magnitude when measured in co-planar waveguide microwave resonator structures. We present these microwave test results and also SEM and TEM images of the microstrip interfaces and edge profiles before and after application of the improved process.

Hess, Larry A.↗
NASA NTRS1990

Binary Operation Of A Liquid-Crystal Light Valve

Conditions for operation of commercially available liquid-crystal light valve as binary spatial light modulator discovered. In mode, modulator turns on sharply and then saturates as intensity of writing beam increases. Valve comprises photoconductive layer and liquid-crystal layer separated by dielectric mirror and sandwiched between two transparent electrodes. Potential applications include enhancement of images, optical recording, and holography.

Davis, Jeffrey A.↗
NASA NTRS1980

Advances in tunable diode laser technology

The improvement of long-term reliability, the purification of mode properties, and the achievement of higher-temperature operation were examined. In reliability studies a slow increase in contact resistance during room temperature storage for lasers fabricated with In-Au or In-Pt contacts was observed. This increase is actually caused by the diffusion of In into the surface layer of laser crystals. By using a three layered structure of In-Au-Pt or In-Pt-Au, this mode of degradation was reduced. In characterizing the mode properties, it was found that the lasers emit in a highly localized, filamentary manner. For widestripe lasers the emission occurs near the corners of the junction. In order to achieve single-mode operation, stripe widths on the order of 8-10 micrometers are needed. Also, it was found that room temperature electroluminescence is possible near 4.6 micrometers.

Lo, W.↗
NASA NTRS2003

Evidence for Tropopause Layer Moistening by Convection During CRYSTAL-FACE

Measurements and analysis of the impact of deep convection on tropopause layer moisture are easily confounded by difficulties making precise observations with sufficient spatial coverage before and after convective events and difficulties distinguishing between changes due to local convection versus large-scale advection. The interactions between cloud microphysics and dynamics in the convective transport of moisture into the tropopause layer also result in a sufficiently complex and poorly characterized system to allow for considerable freedom in theoretical models of stratosphere-troposphere exchange. In this work we perform detailed large-eddy simulations with an explicit cloud microphysics model to study the impact of deep convection on tropopause layer moisture profiles observed over southern Florida during CRYSTALFACE. For four days during the campaign (July 11, 16, 28, and 29) we initialize a 100-km square domain with temperature and moisture profiles measured prior to convection at the PARSL ground site, and initiate convection with a warm bubble that produces an anvil at peak elevations in agreement with lidar and radar observations on that day. Comparing the moisture field after the anvils decay with the initial state, we find that convection predominantly moistens the tropopause layer (as defined by minimum temperature and minimum potential temperature lapse rate), although some drying is also predicted in localized layers. We will also present results of sensitivity tests designed to separate the roles of cloud microphysics and dynamics.

Ackerman, A.↗
DOE OSTI2026

Plasma-assisted atomic layer etching of single-crystal diamond

Applications of near-surface nitrogen-vacancy (NV) centers in diamond are often limited by surface defects created during processing. Understanding and controlling plasma-induced surface damage is important for preserving the optical and spin properties of diamond NV centers. We report molecular dynamics simulations of a novel form of plasma-aided atomic layer etching of diamond. In this proposed scheme, the initial surface modification step consists of Ar + ion bombardment. This creates an amorphous layer at the surface, the thickness of which is controlled by the ion energy. Amorphization is known to help smooth the surface, at least locally, and would also serve to sputter clean an initially contaminated surface. A second step impacts the amorphous carbon layer with O + between about 1 and 5 eV. Simulations show that this energy range will remove the amorphous carbon but will not etch the underlying diamond. Though this energy range is not trivial to achieve in a conventional low-temperature plasma, potential methods for creating these low-energy O + ions are discussed. In addition to a-C etching, the O + impacts are predicted to remove any isolated (100) diamond terraces by selectively attacking the edges of the terraces. The proposed atomic layer etching (ALE) approach reverses the conventional ALE sequence in which the surface modification step is usually chemical modification (oxidation in this case), followed by a removal step using Ar + impacts. This plasma ALE procedure is predicted to create a diamond surface that is atomically flat and defect free.

Draney, J. S. [Princeton University, NJ (United St↗
DOE OSTI2024

Optimizing the quality factor of InP nanobeam cavities using atomic layer deposition

Photonic crystal nanobeam cavities are valued for their small mode volume, CMOS compatibility, and high coupling efficiency-crucial features for various low-power photonic applications and quantum information processing. However, despite their potential, nanobeam cavities often suffer from low quality factors due to fabrication imperfections that create surface states and optical absorption. In this work, we demonstrate InP nanobeam cavities with up to 140% higher quality factors by applying a coating of Al 2 O 3 via atomic layer deposition to terminate dangling bonds and reduce surface absorption. Additionally, changing the deposition thickness allows precise tuning of the cavity mode wavelength without compromising the quality factor. This Al 2 O 3 atomic layer deposition approach holds great promise for optimizing nanobeam cavities that are well-suited for integration with a wide range of photonic applications.

42 ENGINEERING↗
DOE OSTI2024

Fermi surface topology and magnetotransport properties of superconducting Pd 3 Bi 2 Se 2

Pd 3 Bi 2 Se 2 is a rare realization of a superconducting metal with a non-zero topological invariant. Here, in this study, we report the growth of high-quality single crystals of layered Pd 3 Bi 2 Se 2 with a superconducting transition at T c ≈ 0.80 K and upper critical fields of ~10 mT and ~5 mT for the in plane and out-of-plane directions, respectively. Our density functional theory (DFT) calculations reveal three pairs of doubly degenerate bands crossing the Fermi level all displaying clear three dimensional dispersion consistent with the overall low electronic anisotropy (<2). The multiband electronic nature of Pd 3 Bi 2 Se 2 is evident in magneto-transport measurements, yielding a sign changing Hall resistivity at low temperatures. The magnetoresistance is non-saturating and follows Kohler’s scaling rule. We interpret the magneto-transport data in terms of open orbits that are revealed in the DFT calculated Fermi surface. de Haas-van Alphen (dHvA) oscillation measurements using torque magnetometry on single crystals yield four frequencies for out-of-plane fields: F α = (150 ± 26) T, F β = (293 ± 10) T, F γ = (375 ± 20) T and F η = (1017 ± 12) T, with the low frequency dominating the spectrum. Through the measurement of angular dependent dHvA oscillations and DFT calculations we identify the F α frequency with an approximately ellipsoidal electron pocket centered on the L 2 point of the Brillouin zone. Lifshitz-Kosevich analysis of the dHvA oscillations reveals a small cyclotron effective mass m* = (0.11 ± 0.02)m 0 and a nontrivial Berry phase for the dominant orbit. The presence of nontrivial topology in a bulk superconductor positions Pd 3 Bi 2 Se 2 as a potential candidate for exploring topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermal transport measurements through the charge density wave transition in CsV 3 Sb 5

We study thermal transport and thermalization in single crystals of CsV 3 Sb 5 through the CDW transition by directly measuring thermal diffusivity (D), thermal conductivity (κ), specific heat (c), and resistivity (ρ). Commensurate with previous reports, we observe a sharp, narrow anomaly in specific heat associated with a first-order transition that results in a CDW state below ~94 K. While a corresponding sharp anomaly in thermal diffusivity is also observed, resistivity and thermal conductivity only exhibit small steps at the transition, where the feature is sharp for resistivity and broader for thermal conductivity. Scrutinizing the thermal Einstein relation κ = cD, we find that this relation is generally satisfied, except in the narrow two-phase regime of the putative first-order transition. Here, the Wiedemann-Franz law as well seems to work outside the two-phase regime, where strong resemblance between the specific heat and the resistivity derivative below the transition may point to a concurrent emergence of a secondary electronic order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Stabilizing Cathode–Electrolyte Interphase of Nickel-Rich Single-Crystal Cathodes for Lithium-Ion Batteries

Nickel-rich single-crystal (SC) layered oxides are promising cathode candidates for next-generation lithium-ion batteries (LIBs) owing to their high energy density and structural robustness against intergranular cracking. However, their intrinsic surface reactivity with liquid electrolytes accelerates parasitic reactions at the cathode–electrolyte interphase (CEI), leading to transition-metal dissolution, gas generation, and impedance buildup. In this work, we synthesized SC-Li x Ni 0.9 Mn 0.05 Co 0.05 O 2 (NMC9055, 1 ≤ x ≤ 1.2) using a eutectic-assisted method and investigated interface stabilization strategies. A nickel-deficient Li x Ni 0.6 Mn 0.2 Co 0.2 O 2 (NMC622, 1 ≤ x ≤ 1.2) coating was applied via evaporation-based deposition to suppress CEI degradation pathways. Structural and compositional analyses confirmed uniform shell formation and preserved particle integrity. Half-cell electrochemical testing against lithium metal revealed ∼10% higher capacity retention and improved reversibility compared with pristine SC NMC9055, particularly under high-voltage operation. In conclusion, these results highlight the critical role of controlled surface chemistry in mitigating CEI instability in nickel-rich SC cathodes, offering a pathway toward enabling durable high-energy LIBs.

Coating processes↗
DOE OSTI2025

Dynamic signatures of spin-lattice coupling in the layered ferrimagnet Mn 3 Si 2 Te 6

Magnetic van der Waals (vdW) materials exhibit a profound interconnectedness between their various degrees of freedom, pointing to a wealth of potential applications in low-power and high-speed spintronic devices. Recently, light-matter interactions have been leveraged as robust, dynamic pathways to gain control over the properties of vdW magnets through the use of ultrafast pulses of light. Here, we utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn 3 Si 2 Te 6 , which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an exchange-mediated contraction of the lattice, stemming from strong magneto-structural coupling in this material. Furthermore, simulations of the transient incoherent response uncover the critical role of the spin-mediated electronic relaxation pathways. These results underscore the importance of spin-lattice coupling in vdW magnets and demonstrate a promising strategy for their dynamic optical control via their entangled degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Kramers nodal line in the charge density wave state of YTe 3 and the influence of twin domains

Recent studies have focused on the relationship between charge density wave (CDW) collective electronic ground states and nontrivial topological states. YTe 3 , a nonmagnetic quasi-two-dimensional chalcogenide, has been reported to exhibit a CDW state below 334 K. Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), we establish that YTe 3 is a CDW-induced Kramers nodal line (KNL) metal, a recently proposed topological state of matter. Scanning tunneling microscopy and low energy electron diffraction reveal two orthogonal domains, each with a unidirectional CDW and a similar wave vector (𝐪 CDW ). When the influence of twin domains is considered, the effective band structure (EBS) computations that utilize DFT-calculated bands using a noncentrosymmetric structure determined by x-ray crystallography, show excellent agreement with ARPES. The noncentrosymmetry of YTe 3 is established by Raman spectroscopy. The Fermi surface and ARPES intensity plots show weak shadow bands displaced by 𝐪 CDW from the main bands. Furthermore, these are linked to CDW modulation, as the EBS calculation confirms. Bilayer split main and shadow bands suggest the existence of crossings, according to theory and experiment. DFT bands, including spin-orbit coupling, indicate existence of a KNL along the Σ direction from multiple crossings of bands dispersing perpendicular to it. Additionally, doubly degenerate bands are only found along the KNL at all energies, with some bands dispersing through the Fermi level.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2025

Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr4Ru3O10

High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr4Ru3O10 reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates. The spectra near the Fermi energy are very different from the nonmagnetic analogues Sr2RuO4 and Sr3Ru2O7 with distinct Fermi surfaces for wide electronlike minority spin bands around the zone center and narrow holelike majority spin Fermi surface contours around the zone corners. The most dramatic results are two narrow spectral peaks ∼30 meV below the Fermi level, a spin-minority holelike band at the Brillouin zone center, and a spin-majority saddle-band van Hove singularity at the zone edge, which exhibits almost 100% spin polarization at low temperature, and a strong temperature dependent coherence-incoherence crossover attributed to Hund metal correlations. Quantitative comparison of the ARPES to spin-polarized density functional theory (DFT) calculations identify the specific antibonding and nonbonding orbital origins of the narrow bands, with a prediction of different spatial localization in the central and outer layers. This is shown to be consistent with experimental ARPES multizone matrix element intensity variations, and implicates outer-layer-specific control of the in-plane metamagnetism. The renormalization of the bands relative to the mean-field DFT, the demonstration of spin-polarized oxygen bands, and of spin-minority and spin-majority band-crossing hybridization provide a more complete picture of the magnetism which displays aspects of both delocalized and local moment behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring interlayer coupling in the twisted bilayer PtTe 2

We have investigated interlayer interactions in the bilayer PtTe 2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals–DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21 . 79 ∘ twisted bilayer PtTe 2 , affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational prediction of ferromagnetic 𝐴⁢𝑇 6 ⁢𝑋 6 kagome compounds

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome 𝐴⁢𝑇 6⁢ 𝑋 6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogs exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of noncollinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic structure analysis further reveals that predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Altogether, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magnetotransport phenomena.

Density functional calculations↗
DOE OSTI2024

Thermal Stability of the Dot-in-Well Gain Medium for Photonic Crystal Surface Emitting Lasers

Self-assembled quantum dots (QDs) embedded in InGaAs quantum wells (QWs) are used as active regions for photonic-crystal surface-emitting lasers (PCSELs). An epitaxial regrowth method is developed to fabricate the dot-in-well (DWELL) PCSELs. Here, the epitaxial regrowth starts with the growth of a partial laser structure containing bottom cladding, waveguide, active region, and the photonic crystal (PC) layer. The PC layer is patterned to realize the cavity. Subsequently a top cladding layer is regrown to complete the laser structure. During the regrowth of the top cladding layer, the partial laser structure is subjected to high growth temperatures in excess of 600 °C resulting in an unintentional annealing of the active region. This annealing of the active region can alter the QDs by changing their size resulting in a blue shift in photoluminescence (PL) and narrowing PL emission. This effect results in the misaligning of the gain peak and the cavity resonance, resulting in sub-optimal lasing performance. DWELL active regions are known to have better thermal stability compared to both QDs and QWs and could be an ideal candidate for regrown PCSELs. We successfully demonstrate an optically-pumped epitaxially-regrown DWELL PCSEL with an emission wavelength of 1230 nm operating at room temperature. Furthermore, the DWELL active region shows excellent emission wavelength stability and intensity despite the high temperature regrowth process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗