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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Mechanism for diamond nucleation and growth on single crystal copper surfaces implanted with carbon

The nucleation and growth of diamond crystals on single-crystal copper surfaces implanted with carbon ions is studied. Microwave plasma-enhanced chemical-vapor deposition is used for diamond growth. The single-crystal copper substrates were implanted either at room or elevated temperature with carbon ions prior to diamond nucleation. This procedure leads to the formation of a graphite film on the copper surface which greatly enhances diamond crystallite nucleation. A simple lattice model is constructed for diamond growth on graphite as 111 line (diamond) parallel to 0001 line (graphite) and 110 line (diamond) parallel to 1 1 -2 0 (graphite).

Ong, T. P.↗
DOE OSTI2023

Understanding hydrogen pressure control of furfural hydrogenation selectivity on a Pd(1 1 1) model catalyst

We investigate the postulate that hydrogen pressure influences the furfural hydrogenation selectivity on palladium to form decarbonylation products at low hydrogen pressures, but 2-methyl furan at higher pressures. This change is caused by co-adsorbed hydrogen changing the orientation of adsorbed furfural; low hydrogen coverages favor flat-lying furfural, higher coverages form tilted species. This was tested for hydrogenation of furfural on a Pd(1 1 1) single crystal. The product distribution agreed with the postulate, with 100% selectivity to furan and tetrahydrofuran for low hydrogen pressures, with 2-methyl furan increasing with hydrogen pressure. The origin of the effect is explored using reflection–absorption infrared spectroscopy. This showed that co-adsorbed hydrogen influenced the orientation in a way predicted by theory. It was also found that other co-adsorbates displayed similar effects implying that a range of molecules in the reaction mixture could have significant effects on the furfural selectivity.

09 BIOMASS FUELS↗
NASA NTRS1979

The origin of KREEP

KREEP is a lunar material having very high concentrations of incompatible elements; its name is an acronym for the incompatibles K, rare-earth elements (REE), and P. Although a few pristine (endogenously igneous) KREEPy samples were returned from the Apollo 15 and 17 sites, most KREEPy samples are polymict breccias. Most models of KREEP petrogenesis have been based on partial melting of a variety of sources. Such models fail to explain the veritable absence of variations in incompatible element patterns over the sampled portion of the moon. We have defined a KREEP component based on the average composition of Apollo 14 breccias having extremely high concentrations of incompatible elements. Normalization of accurate incompatible data for KREEPy samples from the Apollo 12, 14, 15, 16, and 17 sites to this component virtually always shows no resolvable fractionation (e.g., <10% variation in the La/Lu ratio), whereas partial melting models typically produce larger fractionations (±20–25% in La/Lu) from a factor of 2 difference in degree of partial melting. Required is a single major source that could provide KREEP to widely separated locations on the nearside of the moon. The anorthositic crust of the moon is commonly attributed to the flotation of plagioclase on a deep, moon-wide magma ocean. Fractional crystallization of this magma ocean would have produced large enrichments of incompatibles in a residual liquid. No other plausible major source of incompatibles has been proposed. We borrow the German prefix ur—meaning primeval and designate this residual liquid ‘urKREEP.’ We propose that all KREEPy rocks originated by dilution of urKREEP with crustal or mantle materials during assimilation, or zone-refining (pristine samples), or impact-induced brecciation (breccias and melt rocks). The formation of urKREEP cannot be dated precisely. Correction of breccia Rb-Sr model ages for Rb loss or gain during the early intense bombardments yields ages that cluster in the range 4.4–4.5 Gy. This implies that crystallization of the magma ocean was essentially complete at this time and is in general agreement with U-Pb evidence indicating crustal formation at 4.4 Gy. Assuming that the moon had the composition of an H-group chondrite depleted in Fe-Ni and FeS and that half the incompatibles fractionated into materials other than urKREEP, the thickness of a moon-wide urKREEP layer was <2 km. Thorium concentrations determined by gamma ray spectroscopy indicate that about 4% of the incompatibles in an H chondritic moon are now in the outermost kilometer.

Paul H. Warren↗
NASA NTRS2000

Design and Performance of McRas in SCMs and GEOS I/II GCMs

The design of a prognostic cloud scheme named McRAS (Microphysics of clouds with Relaxed Arakawa-Schubert Scheme) for general circulation models (GCMs) will be discussed. McRAS distinguishes three types of clouds: (1) convective, (2) stratiform, and (3) boundary-layer types. The convective clouds transform and merge into stratiform clouds on an hourly time-scale, while the boundary-layer clouds merge into the stratiform clouds instantly. The cloud condensate converts into precipitation following the auto-conversion equations of Sundqvist that contain a parametric adaptation for the Bergeron-Findeisen process of ice crystal growth and collection of cloud condensate by precipitation. All clouds convect, advect, as well as diffuse both horizontally and vertically with a fully interactive cloud-microphysics throughout the life-cycle of the cloud, while the optical properties of clouds are derived from the statistical distribution of hydrometeors and idealized cloud geometry. An evaluation of McRAS in a single column model (SCM) with the GATE Phase III and 5-ARN CART datasets has shown that together with the rest of the model physics, McRAS can simulate the observed temperature, humidity, and precipitation without many systematic errors. The time history and time mean incloud water and ice distribution, fractional cloudiness, cloud optical thickness, origin of precipitation in the convective anvil and towers, and the convective updraft and downdraft velocities and mass fluxes all show a realistic behavior. Performance of McRAS in GEOS 11 GCM shows several satisfactory features but some of the remaining deficiencies suggest need for additional research involving convective triggers and inhibitors, provision for continuously detraining updraft, a realistic scheme for cumulus gravity wave drag, and refinements to physical conditions for ascertaining cloud detrainment level.

Sud, Yogesh C.↗
DOE OSTI2021

Identifying crystallographic faces of the fluorites urania and thoria with rotational polarized Raman spectroscopy

Crystallite orientation identification is invaluable, but is often limited to small area identification or requires a large area sample. Nondestructive optical methods such as polarized Raman spectroscopy, in contrast, can be used to completely map a variety of sample sizes, but their potential is not yet fully realized. Here, we report a systematic study of polarized Raman scattering of high-quality, hydrothermally grown, single crystals of urania and thoria. The peak intensity variations for as-grown major crystal planes, post-growth polished crystal planes, and a post-growth polished non-crystallographic plane are directly linked to crystallographic orientation and crystal rotation, and agree with computed models. In particular, the parallel polarized peak intensity results are directly correlated with metal–oxygen–metal chains in the fluorite structure and can be used to determine both orientation and rotational alignment of a given crystal face if sufficiently small rotational steps are applied. These results are structure based, being applicable to the larger fluorite phase space, which is useful for optical, semiconductor, nuclear, and solid oxide fuel cell industries. Further, these results suggest that Raman spectroscopy can identify non-crystallographic orientations that are not discernable by traditional means.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Surface magnetism in Fe 3 GeTe 2 van der Waals ferromagnet

The surface magnetization of Fe 3 GeTe 2 was examined by low-energy electron microscopy (LEEM) using an off-normal incidence electron beam. We found that the 180o domain walls are of Bloch type. Temperature-dependent LEEM measurements yield a surface magnetization with a surface critical exponent β1 = 0.79±0.02. This result is consistent with surface magnetism in the 3D semi-infinite Heisenberg (β1 = 0.84±0.01) or Ising (β1 = 0.78±0.02) models, which is distinctly different from the bulk exponent (β = 0.34±0.07). Further, the measurements reveal the power of LEEM with a tilted beam to determine magnetic domain structure in quantum materials, without need for the use of spin-polarized electrons. Single crystal diffraction measurements reveal inversion symmetry-breaking weak peaks and yield space group P-6m2. This Fe site defect-derived loss of inversion symmetry enables the formation of skyrmions in this Fe 3 GeTe 2 crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multimodal synchrotron x-ray diffraction across the superconducting transition of Sr 0.1 Bi 2 Se 3

Here, in the doped topological insulator Sr x Bi 2 ⁢Se 3 , a pronounced in-plane twofold symmetry is observed in electronic properties below the superconducting transition temperature T c ~ 3 K, despite the threefold symmetry of the observed $R\overline{3}m$ space group. The axis of twofold symmetry is nominally pinned to one of three rotationally equivalent crystallographic directions and crystallographic strain has been proposed to be the origin of this pinning. We carried out multimodal synchrotron diffraction and resistivity measurements down to and in magnetic fields up to 45 kG on a single crystal of to probe the effect of superconductivity on the crystallographic distortion. Our results indicate that there is no in-plane crystallographic distortion at the level of 1 x 10 -5 associated with the superconducting transition. These results further support the model that the large twofold in-plane anisotropy of superconducting properties of Sr x Bi 2 ⁢Se 3 is not structural in origin, but electronic, namely, it is caused by a nematic superconducting order parameter of E u symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Evolutionary Diversification of Host-Targeted Bartonella Effectors Proteins Derived from a Conserved FicTA Toxin-Antitoxin Module

Proteins containing a FIC domain catalyze AMPylation and other post-translational modifications (PTMs). In bacteria, they are typically part of FicTA toxin-antitoxin modules that control conserved biochemical processes such as topoisomerase activity, but they have also repeatedly diversified into host-targeted virulence factors. Among these, Bartonella effector proteins (Beps) comprise a particularly diverse ensemble of FIC domains that subvert various host cellular functions. However, no comprehensive comparative analysis has been performed to infer molecular mechanisms underlying the biochemical and functional diversification of FIC domains in the vast Bep family. Here, we used X-ray crystallography, structural modelling, and phylogenetic analyses to unravel the expansion and diversification of Bep repertoires that evolved in parallel in three Bartonella lineages from a single ancestral FicTA toxin-antitoxin module. Our analysis is based on 99 non-redundant Bep sequences and nine crystal structures. Inferred from the conservation of the FIC signature motif that comprises the catalytic histidine and residues involved in substrate binding, about half of them represent AMP transferases. A quarter of Beps show a glutamate in a strategic position in the putative substrate binding pocket that would interfere with triphosphate-nucleotide binding but may allow binding of an AMPylated target for deAMPylation or another substrate to catalyze a distinct PTM. The β-hairpin flap that registers the modifiable target segment to the active site exhibits remarkable structural variability. The corresponding sequences form few well-defined groups that may recognize distinct target proteins. The binding of Beps to promiscuous FicA antitoxins is well conserved, indicating a role of the antitoxin to inhibit enzymatic activity or to serve as a chaperone for the FIC domain before translocation of the Bep into host cells. Taken together, our analysis indicates a remarkable functional plasticity of Beps that is mostly brought about by structural changes in the substrate pocket and the target dock. These findings may guide future structure–function analyses of the highly versatile FIC domains.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1982

Segregation effects during growth of pseudo-binary system with large liquidus-solidus separation

Results are reported for an experimental study of the seeded growth, of PbSnTe single crystals in a vertical Bridgman-Stockbarger (B-S) furnace. Profiles of axial and radial segregation of Sn are presented for crystal growth from melts with aspect ratios of 15 and 6.8; the profiles indicate intense convective mixing. A one-dimensional model of heat and mass transfer in an idealized B-S furnace with diffusion control is used to examine the importance of liquidus-solidus separation in determining growth-rate and composition transients in a pseudobinary system. It is shown that the coupling of heat and mass transfer in a pseudobinary system with a large liquidus-solidus separation causes the transient behavior in a nondilute system to differ markedly from such behavior in a dilute system and that PbSnTe crystals with a reasonable diameter can be grown under nearly convectionless conditions in a microgravity environment.

Bourret, E. D.↗
NASA NTRS2011

Effect of Thin Cirrus Clouds on Dust Optical Depth Retrievals From MODIS Observations

The effect of thin cirrus clouds in retrieving the dust optical depth from MODIS observations is investigated by using a simplified aerosol retrieval algorithm based on the principles of the Deep Blue aerosol property retrieval method. Specifically, the errors of the retrieved dust optical depth due to thin cirrus contamination are quantified through the comparison of two retrievals by assuming dust-only atmospheres and the counterparts with overlapping mineral dust and thin cirrus clouds. To account for the effect of the polarization state of radiation field on radiance simulation, a vector radiative transfer model is used to generate the lookup tables. In the forward radiative transfer simulations involved in generating the lookup tables, the Rayleigh scattering by atmospheric gaseous molecules and the reflection of the surface assumed to be Lambertian are fully taken into account. Additionally, the spheroid model is utilized to account for the nonsphericity of dust particles In computing their optical properties. For simplicity, the single-scattering albedo, scattering phase matrix, and optical depth are specified a priori for thin cirrus clouds assumed to consist of droxtal ice crystals. The present results indicate that the errors in the retrieved dust optical depths due to the contamination of thin cirrus clouds depend on the scattering angle, underlying surface reflectance, and dust optical depth. Under heavy dusty conditions, the absolute errors are comparable to the predescribed optical depths of thin cirrus clouds.

Feng, Qian↗
DOE OSTI2022

Ferroelectric incommensurate spin crystals

Ferroics, especially ferromagnets, can form complextopological spin structures such as vortices and skyrmions when subjected to particular electrical and mechanical boundary conditions. Simple vortex-like, electric-dipole-based topological structures have been observed in dedicated ferroelectric systems, especially ferroelectric-insulator superlattices such as PbTiO 3 /SrTiO 3 , which was later shown to be a model system owing to its high depolarizing field. To date, the electric dipole equivalent of ordered magnetic spin lattices driven by the Dzyaloshinskii-Moriya interaction (DMi) has not been experimentally observed. Here we examine a domain structure in a single PbTiO 3 epitaxial layer sandwiched between SrRuO 3 electrodes. In this work, we observe periodic clockwise and anticlockwise ferroelectric vortices that are modulated by a second ordering along their toroidal core. The resulting topology, supported by calculations, is a labyrinth-like pattern with two orthogonal periodic modulations that form an incommensurate polar crystal that provides a ferroelectric analogue to the recently discovered incommensurate spin crystals in ferromagnetic materials. These findings further blur the border between emergent ferromagnetic and ferroelectrictopologies, clearing the way for experimental realization of further electric counterparts of magnetic DMi-driven phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe 2 bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe 2 for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local measurement of bulk thermal diffusivity using photothermal radiometry

Here, an experimental methodology using photothermal radiometry is developed for the accurate measurement of bulk thermal diffusivity of nuclear fuels and materials irradiated to high doses. Under these conditions, nuclear fuels, such as uranium oxide, and moderator materials, such as graphite, become friable, which requires characterization techniques that can accommodate irregularly shaped fragments. Photothermal radiometry, a good candidate for this application, involves locally heating a sample by using a laser and measuring the temperature field by monitoring blackbody radiation. The interaction volume for this study, less than a millimeter, is carefully chosen to sample a statistically significant number of large-scale structural features, such as pores and gas filled bubbles, and is small enough that the sample fragments can be treated as a thermal half-space. The thermal diffusivity standards considered in this study cover a range of thermal diffusivities representative of both fresh and spent nuclear fuels. We also consider a sample having a porous microstructure representative of large-scale structures found in materials irradiated to high doses. Our measurement methodology circumvents complex thermal wave models that address optical diffraction, nonlinear transfer function associated with blackbody radiation, and finite sample size effects. Consequently, the large measurement uncertainty associated with modeling these effects can be avoided. While the emphasis here is on nuclear fuels and materials, this measurement approach is well suited to measure thermal transport in a variety of technologically important materials associated with advanced synthesis techniques. Examples range from small, exotic single crystals grown using hydrothermal growth techniques to additively manufactured components having complex geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electro-physical properties of surface-barrier diodes on low-resistance n-Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 crystals

The electro-physical properties of Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 n-type conductivity single crystals with relatively low resistivity were studied. The determined resistivity of semiconductor single crystals Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 n-type conductivity is equal to ρ≈2 Ω-cm at 293K. The activation energy of dark conductivity, measured from the temperature dependence of the resistivity of the In/Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 /In structure, is equal to ΔE≈0.11eV. From optical measurements of the absorption coefficient from the energy of photons in the region of large α, the band-gap width of the single crystal was found, which is equal to E g =1.53eV. Diode structures of Ni/Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 /In obtained by vacuum sputtering of Ni on the surface of a single crystal n-Cd 0.96 Mn 0.04 Te 0.96 Se 0.04 were manufactured and studied. Here, the rectification coefficient at a voltage of U=1V is equal to 10 8 . Within the framework of the Sah-Noys-Shockley carrier generation-recombination model, a quantitative match of the experimental measurements of the volt-ampere characteristics with the calculation was achieved.

(Cd,Mn)(Te,Se)↗
NASA NTRS2014

Behavior of Particle Depots in Molten Silicon During Float-Zone Growth in Strong Static Magnetic Fields

In the photovoltaics industry, the largest market share is represented by solar cells made from multicrystalline silicon, which is grown by directional solidification. During the growth process, the silicon melt is in contact with the silicon nitride coated crucible walls and the furnace atmosphere which contains carbon monoxide. The dissolution of the crucible coating, the carbon bearing gas, and the carbon already present in the feedstock, lead to the precipitation of silicon carbide, and silicon nitride, at later stages of the growth process. The precipitation of Si3N4 and SiC particles of up to several hundred micrometers in diameter leads to severe problems during the wire sawing process for wafering the ingots. Furthermore the growth of the silicon grains can be negatively influenced by the presence of particles, which act as nucleation sources and lead to a grit structure of small grains and are sources for dislocations. If doped with Nitrogen from the dissolved crucible coating, SiC is a semi conductive material, and can act as a shunt, short circuiting parts of the solar cell. For these reasons, the incorporation of such particles needs to be avoided. In this contribution we performed model experiments in which the transport of intentionally added SiC particles and their interaction with the solid-liquid interface during float zone growth of silicon in strong steady magnetic fields was investigated. SiC particles of 7μm and 60μm size are placed in single crystal silicon [100] and [111] rods of 8mm diameter. This is achieved by drilling a hole of 2mm diameter, filling in the particles and closing the hole by melting the surface of the rod until a film of silicon covers the hole. The samples are processed under a vacuum of 1x10(exp -5) mbar or better, to prevent gas inclusions. An oxide layer to suppress Marangoni convection is applied by wet oxidation. Experiments without and with static magnetic field are carried out to investigate the influence of melt convection on the distribution of particles and their incorporation into the crystal. The field strengths applied by a superconducting magnet are 1T, 3T, 4.5T, and 5T. The increase in field strength dampens the melt flow, and so this study provides comparative data to the crystal growth experiment to be carried out onboard the sounding rocket mission TEXUS 51, where purely diffusive growth condition will be achieved under microgravity conditions.

Jauss, T.↗
DOE OSTI2023

Micro-beam bending of FCC bicrystals: A comparison between defect dynamics simulations and experiments

To understand the role of the grain boundary (GB) in plasticity at small scale, a concurrently coupled mesoscale plasticity model was developed to simulate micro-bending of bicrystalline micron-sized beams. By coupling dislocation dynamics (DD) with a finite element model (FEM), a novel defect dynamics model provides the means to investigate intricate interactions between dislocations and GBs under various loading conditions. Our simulations of micro-bending agree well with corresponding micro-bending experiments, and they show that mechanical response of bicrystals could have not only hardening but also softening depending on the characters of the GB. In addition, changing the location of the GB in the microbeams results in different mechanical responses; GBs located at the neutral plane show softening compared to single crystals, while inclined GBs located halfway along the length of the beam show little effect. In conclusion, simulation results could provide a clear picture on detailed dislocation-GB interactions, and quantitative resolved shear stress analysis supplemented by dislocation density distribution is used to analyze the mechanical response of bicrystalline samples.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Informed unsupervised machine learning analysis of dislocation microstructure from high-resolution differential aperture X-ray structural microscopy data

This study leverages high-resolution differential-aperture X-ray structural microscopy (DAXM) to probe the local dislocation structure in deformed 304L-stainless steel at small strain, by measuring the lattice rotation and deviatoric elastic strain with a sub-micron resolution. For a single grain in a polycrystalline specimen, the measured lattice rotation field over the measured volume exhibited a multimodal distribution while the deviatoric elastic strain showed a single-mode distribution. An unsupervised Cauchy mixture machine learning model was developed to resolve the multimodal distribution of the lattice rotation. By mapping the lattice rotation data associated with each Cauchy peak in the model back onto the measured volume, we identify contiguous regions of the crystal rotated near the average values corresponding to the peaks of the overall rotation distribution. These regions represent the grain subdivision in the microstructure. Finally, the dislocation density tensor was also computed and its norm was laid over the rotation field to detect the subgrain boundaries. This step provided a validation of the Cauchy mixture model for the analysis of the lattice rotation distribution. The current study highlights the integration of advanced X-ray microscopy techniques with data-driven analysis methods to uncover detailed microstructure scales in deformed crystals.

Machine learning; Lattice rotation; High-energy X-↗