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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 OSTI2016

TU-H-CAMPUS-JeP2-02: Interobserver Variability of CT, PET-CT and MRI Based Primary Tumor Delineation for Lung Cancer

Purpose: Target delineation in lung cancer radiotherapy has, in general, large variability. MRI has so far not been investigated in detail for lung cancer delineation variability. The purpose of this study is to investigate delineation variability for lung tumors using MRI and compare it to CT alone and PET-CT based delineations. Methods: Seven physicians delineated the primary tumor volumes of nine patients for the following scenarios: (1) CT only; (2) post-contrast T1-weighted MRI registered with diffusion-weighted MRI; and (3) PET-CT fusion images. To compute interobserver variability, the median surface was generated from all observers’ contours and used as the reference surface. A single physician labeled the interface types (tumor to lung, atelectasis (collapsed lung), hilum, mediastinum, or chest-wall) on the median surface. Volume variation (normalized to PET-CT volume), minimum distance (MD), and bidirectional local distance (BLD) between individual observers’ contours and the reference contour were measured. Results: CT- and MRI-based normalized volumes were 1.61±0.76 (mean±SD) and 1.38±0.44, respectively, both significantly larger than PET-CT (p<0.05, paired t-test). The overall uncertainty (root mean square of SD values over all points) of both BLD and MD measures of the observers for the interfaces were not significantly different (p>0.05, two-samples t-test) for all imaging modalities except between tumor-mediastinum and tumor-atelectasis in PET-CT. The largest mean overall uncertainty was observed for tumor-atelectasis interface, the smallest for tumor-mediastinum and tumor-lung interfaces for all modalities. The whole tumor uncertainties for both BLD and MD were not significantly different between any two modalities (p>0.05, paired t-test). Overall uncertainties for the interfaces using BLD were similar to using MD. Conclusion: Large volume variations were observed between the three imaging modalities. Contouring variability appeared to depend on the interface type. This study will be useful for understanding the delineation uncertainty for radiotherapy planning of lung cancer using different imaging modalities. Disclosures: Research agreement with Phillips Healthcare (GH and EW), National Institutes of Health Licensing agreement with Varian Medical Systems (GH and EW), research grants from the National Institute of Health (GH and EW), UpToDate royalties (EW), and none (others). Authors have no potential conflicts of interest to disclose.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Effect of flame-retarding additives on surface chemistry in Li-ion batteries

This study examined the properties of 1 wt.% vinylene carbonate (VC), vinyl ethylene carbonate (VEC), and diphenyl octyl phosphate (DPOF) additive electrolytes as a promising way of beneficially improving the surface and cell resistance of Li-ion batteries. Surface film formation on the negative and positive electrodes was analyzed by electrochemical impedance spectroscopy (EIS), Fourier transform infrared (FT-IR) spectroscopy, and scanning electron microscopy (SEM). In conclusion, EIS, FT-IR spectroscopy and SEM results confirmed that DPOF is an excellent additive to the electrolyte in the Li-ion batteries due to the improved co-intercalation of the solvent molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thin-film TaAs: Developing a platform for Weyl semimetal devices

MX monopnictide compounds (M = Nb,Ta, X = As,P) are prototypical 3D Weyl semimetals (WSMs) that have been shown in bulk single crystal form to have potential for a wide variety of novel devices due to topologically protected band structures and high mobilities. However, very little is known about thin-film synthesis, which is essential to enable device applications. We synthesize TaAs(001) epilayers by molecular beam epitaxy on GaAs(001) and provide an experimental phase diagram illustrating conditions for single-phase, single-crystal-like growth. We investigate the relationship between nanoscale defects and electronic structure using angle-resolved photoemission spectroscopy, kelvin probe force microscopy, and transmission electron microscopy. Our results provide a roadmap and platform for developing 3D WSMs for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Laser weld-induced formation of amorphous Mn–Si precipitate in 304 stainless steel

In this paper, we report the formation of partially amorphous Mn-Si precipitates due to laser welding of face centered cubic (fcc) 304 stainless steel. Transmission electron microscopy and precession electron diffraction studies in the heat affected zone (HAZ) of the weldment indicate the formation of these precipitates in grain interiors. Precipitates have MnSi stoichiometry and the partially crystalline regions have a lattice constant of 0.45 nm. It is surmised that the rapid cooling rates during the laser weld melt pool solidification process may be sufficient to inhibit the complete crystallization of these precipitates.

304 stainless steel↗
DOE OSTI2015

Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature interlayer cation, and charge location effects

In this study, the swelling properties of smectite clay minerals are relevant to many engineering applications including environmental remediation, repository design for nuclear waste disposal, borehole stability in drilling operations, and additives for numerous industrial processes and commercial products. We used molecular dynamics and grand canonical Monte Carlo simulations to study the effects of layer charge location, interlayer cation, and temperature on intracrystalline swelling of montmorillonite and beidellite clay minerals. For a beidellite model with layer charge exclusively in the tetrahedral sheet, strong ion–surface interactions shift the onset of the two-layer hydrate to higher water contents. In contrast, for a montmorillonite model with layer charge exclusively in the octahedral sheet, weaker ion–surface interactions result in the formation of fully hydrated ions (two-layer hydrate) at much lower water contents. Clay hydration enthalpies and interlayer atomic density profiles are consistent with the swelling results. Water adsorption isotherms from grand canonical Monte Carlo simulations are used to relate interlayer hydration states to relative humidity, in good agreement with experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Rate Theory of Ion Pairing at the Water Liquid–Vapor Interface

There is overwhelming evidence that certain ions are present near the vapor–liquid interface of aqueous salt solutions. Despite their importance in many chemical reactive phenomena, how ion–ion interactions are affected by interfaces and their influence on kinetic processes is not well understood. Molecular simulations were carried out to exam the thermodynamics and kinetics of small alkali halide ions in the bulk and near the water vapor–liquid interface. We calculated dissociation rates using classical transition state theory, and corrected them with transmission coefficients determined by the reactive flux method and Grote-Hynes theory. Our results show that, in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. The results obtained from the reactive flux method and Grote-Hynes theory on the relaxation time present an unequivocal picture of the interface suppressing ion dissociation. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

In Situ Measurement of Adhesion for Multimetallic Nanoparticles

The adhesion of nanoparticles to their supports is key to their performance and stability. However, scientific advances in this area have been hampered by the difficulty of experimentally probing adhesion. To date, only a single technique has been developed that can directly measure nanoparticle adhesion, and this technique is inherently limited to monometallic systems. We present a versatile technique for the direct measurement of adhesion for bimetallic nanoparticle systems. This technique combines the spatial resolution of transmission electron microscopy with the force resolution of an atomic force microscope to probe individual, well-characterized nanoparticles. A first study of supported bimetallic nanoparticles provides new insights into the complex impact of alloying on nanoparticle adhesion, explained by charge transfer between constituent metals. The new experimental technique is readily extensible to study other multimetallic nanoparticle systems, including the effects of particle size, shape, and orientation, thus enabling advances in our understanding of nanoparticle physics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Water Transport Across Microscale Bipolar Interfaces on the Performance of Direct Borohydride Fuel Cells

Direct borohydride fuel cells (DBFCs) can operate at double the voltage of proton exchange membrane fuel cells (PEMFCs) by employing an alkaline NaBH 4 fuel feed and an acidic H 2 O 2 oxidant feed. The pH-gradient-enabled microscale bipolar interface (PMBI) facilitates the creation and maintenance of an alkaline environment at the anode and an acidic environment at the cathode for the borohydride oxidation and peroxide reduction reactions. However, given the need to dissociate water at the interface to ensure ionic conduction, PMBI can be efficient only when anion exchange ionomer (AEI) moieties enable fast water transport for autoprotolysis. Herein, a series of polynorbornene-based AEIs with a range of water uptake values are examined to unravel the optimum water uptake required to enable high performance DBFCs. The DBFC with PMBI configuration containing the optimal AEI composition delivers a current density of 302 mA cm –2 at 1.5 V and a peak power density of 580 mW cm –2 at 1 V. This AEI composition exhibits high hydroxide ionic conductivity of 90.7 mS cm –1 at 80 °C with an IEC of 2.01 mequiv g –1 and demonstrates impressive chemical stability by retaining 98.75% of its initial ionic conductivity after immersion into anolyte (3 M KOH and 1.5 M NaBH 4 ) at 70 °C for 536 h.

25 ENERGY STORAGE↗
DOE OSTI2019

Enhancing Au/TiO 2 Catalyst Thermostability and Coking Resistance with Alkyl Phosphonic-Acid Self-Assembled Monolayers

Metal oxide-supported Au catalysts, particularly those with small Au nanoparticles, catalyze a variety of reactions including low-temperature CO oxidation and selective hydrogenation of alkynes. However, the facile nature of Au particle growth at even moderate temperatures poses significant challenges to maintaining catalyst activity under reaction conditions. In this paper, we present a method to reduce the rate of sintering and coke formation in TiO 2 -supported Au catalysts via the deposition of alkyl-phosphonic acid (PA) self-assembled monolayers. After surface modification with PAs, the resultant catalysts exhibited significantly improved resistance to Au sintering. PA deposition strongly suppressed CO oxidation rates, consistent with poisoning of active sites. In contrast, modification with PAs significantly improved the rate of C 2 H 2 hydrogenation on Au/TiO 2 . The enhanced activity was accompanied by a dramatically improved resistance to accumulation of surface carbonaceous species.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Tuning charge and correlation effects for a single molecule on a graphene device

The ability to understand and control the electronic properties of individual molecules in a device environment is crucial for developing future technologies at the nanometre scale and below. Achieving this, however, requires the creation of three-terminal devices that allow single molecules to be both gated and imaged at the atomic scale. We have accomplished this by integrating a graphene field effect transistor with a scanning tunnelling microscope, thus allowing gate-controlled charging and spectroscopic interrogation of individual tetrafluoro-tetracyanoquinodimethane molecules. We observe a non-rigid shift in the molecule’s lowest unoccupied molecular orbital energy (relative to the Dirac point) as a function of gate voltage due to graphene polarization effects. Our results show that electron–electron interactions play an important role in how molecular energy levels align to the graphene Dirac point, and may significantly influence charge transport through individual molecules incorporated in graphene-based nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ microbeam surface X-ray scattering reveals alternating step kinetics during crystal growth

The stacking sequence of hexagonal close-packed and related crystals typically results in steps on vicinal {0001} surfaces that have alternating A and B structures with different growth kinetics. However, because it is difficult to experimentally identify which step has the A or B structure, it has not been possible to determine which has faster adatom attachment kinetics. Here we show that in situ microbeam surface X-ray scattering can determine whether A or B steps have faster kinetics under specific growth conditions. We demonstrate this for organo-metallic vapor phase epitaxy of (0001) GaN. X-ray measurements performed during growth find that the average width of terraces above A steps increases with growth rate, indicating that attachment rate constants are higher for A steps, in contrast to most predictions. Overall, our results have direct implications for understanding the atomic-scale mechanisms of GaN growth and can be applied to a wide variety of related crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Emergent superconductivity in topological-kagome-magnet/metal heterostructures

Itinerant kagome lattice magnets exhibit many novel correlated and topological quantum electronic states with broken time-reversal symmetry. Superconductivity, however, has not been observed in this class of materials, presenting a roadblock in a promising path toward topological superconductivity. Here, we report that novel superconductivity can emerge at the interface of kagome Chern magnet TbMn 6 Sn 6 and metal heterostructures when elemental metallic thin films are deposited on either the top (001) surface or the side surfaces. Superconductivity is also successfully induced and systematically studied by using various types of metallic tips on different TbMn 6 Sn 6 surfaces in point-contact measurements. The anisotropy of the superconducting upper critical field suggests that the emergent superconductivity is quasi-two-dimensional. Remarkably, the interface superconductor couples to the magnetic order of the kagome metal and exhibits a hysteretic magnetoresistance in the superconducting states. Taking into account the spin-orbit coupling, the observed interface superconductivity can be a surprising and more realistic realization of the p-wave topological superconductors theoretically proposed for two-dimensional semiconductors proximity-coupled to s-wave superconductors and insulating ferromagnets. Our findings of robust superconductivity in topological-Chern-magnet/metal heterostructures offer a new direction for investigating spin-triplet pairing and topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Thermally driven surface phase separation in intermetallic alloys

Intermetallic compounds are widely recognized for their high-temperature phase stability and resistance to composition and structural changes. However, we reveal athermally activated bulk-to-surface mass exchange mechanism that drives surface phase separation, resulting in the formation of surface precipitates with distinct composition andstructure from the bulk matrix. Using the archetypal β-NiAl system, we show that asymmetries in vacancy formation energies between Ni and Al atoms induce preferential Ni segregation to the surface, forming Ni-rich γ'-Ni 3 Al precipitates. By integrating in-situ electron microscopy, synchrotron X-ray absorption spectroscopy and first-principles computational modeling, we establish a direct mechanistic connection between bulk thermal defect dynamics, surface compositional evolution, and phase segregation behavior. This bulk-surface coupling mechanism can be a driver of surface phase separation in multicomponent alloys under thermal stress. In conclusion, these results refine the thermodynamic boundaries of intermetallic stability and provide insights into managingthe performance and durability of intermetallic alloys for demanding high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Visualizing discrete Fermi surfaces and possible nodal-line to Weyl state evolution in ZrSiTe

Topological nodal line semimetals (TNLSMs) represent a quantum state of topological matter. When the crystal/time-reversal symmetry is broken, a nodal line state is expected to evolve into a Dirac semimetal, a Weyl semimetal, or other topological phases according to theoretical studies. Here, we report scanning tunneling microscopy (STM) based quasiparticle interference (QPI) measurements performed on the surface of TNLSM ZrSiTe single crystal. A discrete Fermi surface with multiple electron/hole pockets and the impurity-induced inter-/intra- pockets scatterings are directly visualized from QPI patterns. Moreover, the degenerated Dirac points at X point evolve into the pairs of Weyl nodes when Fe atoms are deposited, suggesting a possible phase transition from the nodal line to the Weyl state. The calculated band structures and the Weyl points by applying Zeeman splitting energies along x-direction, further confirm the existence of Weyl points in the Fe-doped ZrSiTe induced by the broken of time-reversal symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optical creation of a supercrystal with three-dimensional nanoscale periodicity

Stimulation with ultrafast light pulses can realize and manipulate states of matter with emergent structural, electronic and magnetic phenomena. However, these non-equilibrium phases are often transient and the challenge is to stabilize them as persistent states. Here, we show that atomic-scale PbTiO 3 /SrTiO 3 superlattices, counterpoising strain and polarization states in alternate layers, are converted by sub-picosecond optical pulses to a supercrystal phase. This phase persists indefinitely under ambient conditions, has not been created via equilibrium routes, and can be erased by heating. X-ray scattering and microscopy show this unusual phase consists of a coherent three-dimensional structure with polar, strain and charge-ordering periodicities of up to 30 nm. By adjusting only dielectric properties, the phase-field model describes this emergent phase as a photo-induced charge-stabilized supercrystal formed from a two-phase equilibrium state. Furthermore our results demonstrate opportunities for light-activated pathways to thermally inaccessible and emergent metastable states.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Observing crystal nucleation in four dimensions using atomic electron tomography

Nucleation plays a critical role in many physical and biological phenomena that range from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a challenging process to study in experiments, especially in the early stage when several atoms or molecules start to form a new phase from a parent phase. A number of experimental and computational methods have been used to investigate nucleation processes, but experimental determination of the three-dimensional atomic structure and the dynamics of early stage nuclei has been unachievable. Here we use atomic electron tomography to study early stage nucleation in four dimensions (4D: that is, including time) at atomic resolution. Using FePt nanoparticles as a model system, we find that early stage nuclei are irregularly shaped, each has a core of one to a few atoms with the maximum order parameter, and the order parameter gradient points from the core to the boundary of the nucleus. We capture the structure and dynamics of the same nuclei undergoing growth, fluctuation, dissolution, merging and/or division, which are regulated by the order parameter distribution and its gradient. These experimental observations are corroborated by molecular dynamics simulations of heterogeneous and homogeneous nucleation in liquid–solid phase transitions of Pt. Our experimental and molecular dynamics results differ from classical nucleation theory, indicating that a theory beyond this is needed to describe early stage nucleation at the atomic scale. Looking forward, we anticipate that the reported approach will open the door to the study of many fundamental problems in materials science, nanoscience, condensed matter physics and chemistry, such as phase transition, atomic diffusion, grain boundary dynamics, interface motion, defect dynamics and surface reconstruction with 4D atomic resolution.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

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