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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Substrate-Directed Underlayer Growth of Bilayer MoS 2 Revealed by Mo Isotope Labeling

Direct control over the vertical formation sequence and stacking registry in van der Waals (vdW) bilayers is essential for device performance and moiré engineering yet difficult to resolve unambiguously with conventional probes. Here, we use Mo isotope labeling in a two-step chemical vapor deposition process to synthesize bilayer MoS 2 and trace its vertical formation on common substrates. By combining site-selective laser thinning, Raman spectroscopy, time-of-flight secondary ion mass spectrometry, and atomic-resolution scanning transimission electron microscopy (STEM), we find a clear substrate dependence: on SiO 2 /Si, the second layer nucleates and grows beneath the first (underlayer), whereas on sapphire, it forms on top (overlayer). Density functional theory indicates that a larger equilibrium interfacial separation and weaker MoS 2 –substrate interactions on amorphous SiO 2 permit confined interfacial diffusion and underlayer nucleation, whereas stronger interactions and smaller separations on sapphire favor overlayer growth. On SiO 2 , confined epitaxy templates commensurate 2H, 3R, and mixed bilayers, as confirmed by second harmonic generation spectroscopy and STEM. During underlayer coalescence, embedded mirror-twin grain boundaries stitch atomically sharp 2H|3R junctions via alternating 4|8 ring motifs. Molecular-dynamics simulations reveal that these alternating 4|8 motifs accommodate interlayer vdW coupling and locally modulate the stacking registry. These results provide mechanistic insight into confined epitaxial growth and establish isotope labeling as a powerful probe of two-dimensional materials synthesis.

MoS2↗
NASA NTRS1975

Evaluation of silicon ribbon material for solar cell fabrication

Optical microscopy, electron microscopy, and X-ray diffraction were utilized to characterize silicon ribbon structure. Complex twin formation was observed in nearly all ribbons examined. Twins formed in the 110-plane 112-line ribbon orientation appear stable, and this orientation may be preferable when the ribbon is utilized for solar cells. In addition to twinning, grain boundaries and other structural defects were observed in the ribbon material. Hall effect, resistivity, spreading resistance, surface photovoltage, and solar cell electrical/optical measurements were performed on ribbon samples and correlated with structural and ribbon growth characteristics. Only those ribbon samples with either single-crystal structure or with 'parallel' twin formations were capable of solar-cell performance approaching that of Czochralski material.

Leipold, M.↗
DOE OSTI2025

Rapid Solidification Effects in Additively Manufactured Si and SiGe Compositions

SiGe alloys have a proven track record as robust high-temperature thermoelectric materials, powering NASA missions like SNAP-10A, LES-9, and Voyager 1 and 2. Enhancing thermoelectric efficiency hinges on minimizing thermal conductivity while preserving electrical conductivity. Rapid solidification via LPBF can generate microstructural features such as subgrain cellular boundaries and twinning, which may help reduce thermal conductivity while preserving semiconducting behavior. Here, this study investigates the potential of laser powder bed fusion (LPBF) additive manufacturing to fabricate nanostructured Si and SiGe thermoelectric materials. High cooling rates (10 5 to 10 7 K/s) rates inherent to the LPBF process are conducive to forming such nanostructures. Moreover, this fabrication technique could also be suitable for fabricating complex geometries needed to achieve improved device level performance. Process mapping of commercial Si powder with irregular morphology was first performed to understand the LPBF processing behavior of this semiconductor material. Subsequent studies included in-house synthesized B-doped (p-type) Si7 8 Ge 22 spherical powder that was produced via ultrasonic atomization. Scan strategies involved multiple laser exposures to mitigate solidification cracking: a high density of >98% was achieved, but solidification cracking could not be fully eliminated. Subsequently, a high electrical resistivity (i.e., low conductivity) was observed, but the measured Seebeck coefficient, ∼230 μV/K @ 500 °C, proved that good semiconductor material was being fabricated. A subgrain cellular structure (5–10 μm) was observed as defined by Ge segregation to the intercellular boundaries. The remelting strategies helped lower the cooling rates in processing SiGe, but this still resulted in high residual stresses, which induced a remarkably high density of twins (78–95%) to accommodate the deformation. This unique grain structure offers an avenue for phonon scattering and potential improvements in thermoelectric performance.

figure of merit↗
DOE OSTI2024

X-ray linear dichroic tomography of crystallographic and topological defects

Abstract The functionality of materials is determined by their composition 1–4 and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them 5,6 . Until now, characterization techniques that map the distribution of grains, their orientation and the presence of defects have been limited to surface investigations, to spatial resolutions of a few hundred nanometres or to systems of thickness around 100 nm, thus requiring destructive sample preparation for measurements and preventing the study of system-representative volumes or the investigation of materials under operational conditions 7–15 . Here we present X-ray linear dichroic orientation tomography (XL-DOT), a quantitative, non-invasive technique that allows for an intragranular and intergranular characterization of extended polycrystalline and non-crystalline 16 materials in three dimensions. We present the detailed characterization of a polycrystalline sample of vanadium pentoxide (V 2 O 5 ), a key catalyst in the production of sulfuric acid 17 . We determine the nanoscale composition, microstructure and crystal orientation throughout the polycrystalline sample with 73 nm spatial resolution. We identify and characterize grains, as well as twist, tilt and twin grain boundaries. We further observe the creation and annihilation of topological defects promoted by the presence of volume crystallographic defects. The non-destructive and spectroscopic nature of our method opens the door to operando combined chemical and microstructural investigations 11,18 of functional materials, including energy, mechanical and quantum materials.

Science & Technology - Other Topics↗
DOE OSTI2025

Effects of Galactic Irradiation on Thermal and Electronic Transport in Tungsten

The impact of irradiation on the thermal and electronic properties of materials is a persistent puzzle, particularly defect formation at the atomic and nanoscales. This work examines the nanoscale effects of low-energy irradiation on tungsten (W), focusing on defect-induced modifications to thermal and electronic transport. Using the site-projected thermal conductivity (SPTC) method [A. Gautam et al. PSS-RRL, 2400306, 2024], bulk and twin-grain boundary W with vacancy defects based on the Norgett–Robinson–Torrens displacements per atom model is analyzed. SPTC provides a detailed prediction of postcascade spatial thermal conductivity distribution. Electronic conductivity activity is estimated using the “N 2 method” [K. Nepal et al. Carbon, 119711, 2025] to explore the consequences of vacancies and grain boundaries, highlighting the defect-dependent nature of charge transport behavior. These findings offer high-resolution insights into irradiation-driven transport phenomena, with implications for space-exposed materials and nanoscale thermal/electronic management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Theoretical and experimental quantification of Suzuki segregation enthalpy and strengthening mechanisms in a binary alloy

Solute segregation to planar defects in metallic alloys has been shown to drastically alter mechanical properties. While various works using first-principles and thermodynamic calculations have studied the fundamental driving forces for solute segregation via the Suzuki criterion, planar defect energy, or a comparison of energies of the HCP-like phase and FCC matrix, a quantitative experimental and computational comparison of equilibrium composition and segregation enthalpies has not yet been reported. In this work, we predict the equilibrium composition and segregation enthalpy to intrinsic stacking faults in a Ni-60Co (at.%) alloy and compare the results to two independent experimental methods. We observed that Co segregates to the innermost two planes of the intrinsic stacking fault, and we found that the experimental segregation enrichment, measured from transmission electron microscopy energy dispersive X-ray spectroscopy, of the faults is 6.8 at.% Co, which is 2.2 at.% less than the predicted value at the same temperature. We also find that the segregation enthalpy measured from the composition profile is −21.1 ± 6.4 meV/atom and separately from differential scanning calorimetry segregation enthalpy is −33.2 meV/atom, whereas the predicted enthalpy is −31 ± 1 meV/atom. Based on these results, we determine that segregation occurs very rapidly, within 8 min at temperatures as low as 36% of the homologous solidus temperature. Furthermore, this analysis provides an overview of the possible dislocation mechanisms responsible for strengthening effects due to solute segregation, and concludes that changes in room temperature hardness from local phase transformation is likely tied to post-segregation room temperature equilibrium partial separation distance.

Ab initio calculation↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
DOE OSTI2020

Microstructure, Texture, and Strength Development during High-Pressure Torsion of CrMnFeCoNi High-Entropy Alloy

The equiatomic face-centered cubic high-entropy alloy CrMnFeCoNi was severely deformed at room and liquid nitrogen temperature by high-pressure torsion up to shear strains of about 170. Its microstructure was analyzed by X-ray line profile analysis and transmission electron microscopy and its texture by X-ray microdiffraction. Microhardness measurements, after severe plastic deformation, were done at room temperature. It is shown that at a shear strain of about 20, a steady state grain size of 24 nm, and a dislocation density of the order of 1016 m−2 is reached. The dislocations are mainly screw-type with low dipole character. Mechanical twinning at room temperature is replaced by a martensitic phase transformation at 77 K. The texture developed at room temperature is typical for sheared face-centered cubic nanocrystalline metals, but it is extremely weak and becomes almost random after high-pressure torsion at 77 K. The strength of the nanocrystalline material produced by high-pressure torsion at 77 K is lower than that produced at room temperature. The results are discussed in terms of different mechanisms of deformation, including dislocation generation and propagation, twinning, grain boundary sliding, and phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of Microstructures and Tensile Properties of 316L Stainless Steel Fabricated via Laser Powder Bed Fusion

In this study, a thorough investigation of the microstructures and tensile properties of 316L stainless steel fabricated via laser powder bed fusion (L-PBF) was done. 316L stainless steel specimens with two different thicknesses of 1.5 mm and 4.0 mm fabricated under similar conditions were utilized. Microstructural characterization was performed using optical microscopy (OM) and scanning electron microscopy (SEM) equipped with electron backscatter diffraction (EBSD). Melt pools and cellular structures were observed using OM, whereas EBSD was utilized to obtain the grain size, grain boundary characteristics, and crystallographic texture. The 1.5 mm thick sample demonstrated a yield strength (YS) of 538.42 MPa, ultimate tensile strength (UTS) of 606.47 MPa, and elongation to failure of 69.88%, whereas the 4.0 mm thick sample had a YS of 551.21 MPa, UTS of 619.58 MPa, and elongation to failure of 73.66%. These results demonstrated a slight decrease in mechanical properties with decreasing thickness, with a 2.4% reduction in YS, 2.1% reduction in UTS, and 5.8% reduction in elongation to failure. In addition to other microstructural features, the cellular structures were observed to be the major contributors to the high mechanical properties. Using the inverse pole figure (IPF) maps, both thicknesses depicted a crystallographic texture of {001} <101> in their as-built state. However, when subjected to tensile loads, texture transitions to {111} <001> and {111} <011> were observed for the 1.5 mm and 4.0 mm samples, respectively. Additionally, EBSD analysis revealed the pre-existence of high-density dislocation networks and a high fraction of low-angle grain boundaries. Interestingly, twinning was observed, suggesting that the plastic deformation occurred through dislocation gliding and deformation twinning.

316L stainless steel↗
NASA NTRS1987

Microscopy of epitaxially grown beta-SiC on 001-plane silicon

Various defects occurring in epitaxially grown layers of beta-SiC are characterized by TEM, and the mechanisms of growth and defect formation are discussed. In particular, attention is given to the following types of defects: misfit dislocations, interfacial twins, antiphase boundaries, threading dislocations, and wide stacking faults. Details of the experimental procedure are given.

Pirouz, P.↗
NASA NTRS1983

Pressures measured in flight on the aft fuselage and external nozzle of a twin-jet fighter

Fuselage, boundary layer, and nozzle pressures were measured in flight for a twin jet fighter over a Mach number range from 0.60 to 2.00 at test altitudes of 6100, 10,700, and 13,700 meters for angles of attack ranging from 0 deg to 7 deg. Test data were analyzed to find the effects of the propulsion system geometry. The flight variables, and flow interference. The aft fuselage flow field was complex and showed the influence of the vertical tail, nacelle contour, and the wing. Changes in the boattail angle of either engine affected upper fuselage and lower fuselage pressure coefficients upstream of the nozzle. Boundary layer profiles at the forward and aft locations on the upper nacelles were relatively insensitive to Mach number and altitude. Boundary layer thickness decreased at both stations as angle of attack increased above 4 deg. Nozzle pressure coefficient was influenced by the vertical tail, horizontal tail boom, and nozzle interfairing; the last two tended to separate flow over the top of the nozzle from flow over the bottom of the nozzle. The left nozzle axial force coefficient was most affected by Mach number and left nozzle boattail angle. At Mach 0.90, the nozzle axial force coefficient was 0.0013.

Nugent, J.↗
DOE OSTI2022

Study of growth twins produced through heat treatment of fine-grained magnesium

This study investigated the microstructural features of magnesium after the fine-grained magnesium sample was heat treated at 400 °C for 2 h. Both fine-grained and heat-treated magnesium samples were observed using the electron backscatter diffraction technique in scanning electron microscopy. The results show that the grains were substantially coarsened, the local strain and the local misorientation was significantly reduced, and a large number of twins were observed in the heat-treated magnesium sample. The misorientation angle analysis determined that the twins were oriented about 86.3° away from the orientation of their corresponding matrices, and the twins were the variants of $\{1 0 \bar{1} 2\}$ tensile twins. The relative orientation analysis also identified that the fast growth directions of the twins were closely along the $<2 \bar{1} \bar{1} 0>$ or $<1 0 \bar{1} 0>$ directions in the basal plane. The twins can merge or impinge onto each other. Most boundaries between the twins have the misorientation angle of about 7.4°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twinning Enhances Efficiencies of Metallic Catalysts toward Electrolytic Water Splitting

Twinning is demonstrated to be an effective way of enhancing efficiencies of metallic catalysts toward electrolytic water splitting. Dendritic Cu possessing dense coherent nanotwin (NT) boundaries (NTCu-5nm) is successfully prepared with an organic-assisted electrodeposition at high pulse current densities. NT boundaries significantly improve electrocatalytic efficiencies and stability of NTCu-5nm over nanocrystalline Cu (NCCu), reducing overpotentials at 10 mA cm -2 for the oxygen evolution reaction (OER) from 378 to 281 mV and from 235 to 88 mV for the hydrogen evolution reaction (HER), with a small chronoamperometric decay of 5% after 100 h continuous overall water splitting at an ultrahigh initial current density of 500 mA cm -2 , largely outperforming the large chronoamperometric decay of 27% for only 1 h operation of the NCCu//NCCu couple. The defective twin boundaries enable formation of active Cu III O 2 - at low overpotentials, thus enhancing OER performance. Furthermore, the synergistic geometric and electronic effects induced by the twin boundaries result in shifts in Gibbs free energies of hydrogen adsorption (ΔG H ) toward the apex of a volcano plot of exchange current density versus ΔG H , leading to the remarkable improvement in HER activity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Hydrothermally carbonized biomass formed via reactive twin-screw extrusion

A biomass-derived thermosetting polymer material being a product of processing a biomass feed material via a twin screw extruder having a length extending between an inlet and an outlet. Hot water from a water heater is injected into at least one inlet along the length of the twin screw extruder, the at least one inlet generally corresponding with a pressure boundary within the twin screw extruder. A pressure-sustaining valve is connected between the length of the twin screw extruder and the outlet, with the valve being adjusted to produce the biomass-derived thermosetting polymer material.

09 BIOMASS FUELS↗