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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Moving vortices in anisotropic superconductors

The magnetic field of moving vortices in anisotropic superconductors is considered in the framework of the time-dependent London approach. It is found that, at distances large relative to the core size, the field may change sign that alludes to a nontrivial intervortex interaction which depends on the crystal anisotropy and on the speed and direction of motion. These effects are caused by the electric fields and corresponding normal currents which appear due to the moving vortex magnetic structure. We find that the motion related part of the magnetic field attenuates at large distances as 1/r 3 unlike the exponential decay of the static vortex field. The electric field induced by the vortex motion decreases as 1/r 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

High-Pressure Equation of State for Partially Ionic Solids

Recently, we showed that the cohesive energy of partially ionic solids may be characterized by a two-term energy relationship consisting of a Coulomb term arising from the valence-charge transfer delta Z between the atoms, and a scaled universal energy function E(sup *)(a(sup *)), which accounts for the partially covalent character of the bond and for the repulsion between the atomic cores for small R; a(sup *) is a scaled length. Normalized cohesive-energy curves of alkali halide crystals and of Ti and Ag halide crystals were obtained, and the cohesive-energy-curve parameters were used to generate theoretical equation-of-state (EOS) curves for the Li, Na, K, Cs, and Ag halides. Good agreement was obtained with the experimental isothermal compression curves over a wide pressure range (0-90 kbar). In this paper we verify that the cohesive-energy relationship is valid for divalent partially ionic solids; physically reasonable charge-transfer values (1.80 less than delta Z less than 2.0) are obtained for MgO, CaO, and CaS. Next, EOS curves for LiF, NaF, Nal, CsCl, Csl, MgO, CaO, and CaS are generated in terms of the cohesive-energy parameters. These EOS's yield excellent fits to experimental isothermal-compression data and to shock-wave data to very high pressures (P(sub max)= 250-1350 kbar).

Schlosser, Herbert↗
NASA NTRS1999

Static Magnetic Fields in Semiconductor Floating-Zone Growth

Heat and mass transfer in semiconductor float-zone processing are strongly influenced by convective flows in the zone, originating from sources such as buoyancy convection, thermocapillary (Marangoni) convection, differential rotation, or radio frequency heating. Because semiconductor melts are conducting, flows can be damped by the use of static magnetic fields to influence the interface shape and the segregation of dopants and impurities. An important objective is often the suppression of time-dependent flows and the ensuing dopant striations. In RF-heated Si-FZ - crystals, fields up to O.STesla show some flattening of the interface curvature and a reduction of striation amplitudes. In radiation-heated (small-scale) SI-FZ crystals, fields of 0.2 - 0.5 Tesla already suppress the majority of the dopant striations. The uniformity of the radial segregation is often compromised by using a magnetic field, due to the directional nature of the damping. Transverse fields lead to an asymmetric interface shape and thus require crystal rotation (resulting in rotational dopant striations) to achieve a radially symmetric interface, whereas axial fields introduce a coring effect. A complete suppression of dopant striations and a reduction of the coring to insignificant values, combined with a shift of the axial segregation profile towards a more diffusion-limited case, are possible with axial static fields in excess of 1 Tesla. Strong static magnetic fields, however, can also lead to the appearance of thermoelectromagnetic convection, caused by the interaction of thermoelectric currents with the magnetic field.

Croll, Arne↗
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 OSTI2025

Coaxial Direct Ink Writing of Cholesteric Liquid Crystal Elastomers in 3D Architectures

Abstract Cholesteric liquid crystal elastomers (CLCEs) hold great promise for mechanochromic applications in anti‐counterfeiting, smart textiles, and soft robotics, thanks to the structural color and elasticity. While CLCEs are printed via direct ink writing (DIW) to fabricate free‐standing films, complex 3D structures are not fabricated due to the opposing rheological properties necessary for cholesteric alignment and multilayer stacking. Here, 3D CLCE structures are realized by utilizing coaxial DIW to print a CLC ink within a silicone ink. By tailoring the ink compositions, and thus, the rheological properties, the cholesteric phase rapidly forms without an annealing step, while the silicone shell provides encapsulation and support to the CLCE core, allowing for layer‐by‐layer printing of self‐supported 3D structures. As a demonstration, free‐standing bistable thin‐shell domes are printed. Color changes due to compressive and tensile stresses can be witnessed from the top and bottom of the inverted domes, respectively. When the domes are arranged in an array and inverted, they can snap back to their base state by uniaxial stretching, thereby functioning as mechanical sensors with memory. The additive manufacturing platform enables the rapid fabrication of 3D mechanochromic sensors thereby expanding the realm of potential applications for CLCEs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Observations of xenon spectra on the EAST x-ray crystal spectrometer for high-temperature plasma diagnostics

The Xe 44+ 2.7203 Å line, which has been proposed as one of the diagnostic lines for the x-ray imaging crystal spectrometer on ITER, is observed on the EAST tokamak together with its several satellite lines. The observations are made under high electron temperature (T e ) conditions (core T e > 5 keV). Most of the observed xenon lines are identified by comparing the experiment results with the atomic simulation results. The first ion temperature measurements made by the xenon spectra on EAST are also reported in this article. These xenon spectra observations contribute to the justification for using xenon as the diagnostic impurity in x-ray crystal spectrometers in future reactor-scale high-temperature plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Multi-cation perovskites prevent carrier reflection from grain surfaces

The composition of perovskite has been optimized combinatorially such that it often contains six components (A x B y C 1-x-y PbX z Y 3-z ) in state-of-art perovskite solar cells. Questions remain regarding the precise role of each component, and the lack of a mechanistic explanation limits the practical exploration of the large and growing chemical space. Here, aided by transient photoluminescence microscopy, we find that, in perovskite single crystals, carrier diffusivity is in fact independent of composition. In polycrystalline thin films, the different compositions play a crucial role in carrier diffusion. In this work, we report that methylammonium (MA)-based films show a high carrier diffusivity of 0.047 cm 2 s -1 , while MA-free mixed caesium-formamidinium (CsFA) films exhibit an order of magnitude lower diffusivity. Elemental composition studies show that CsFA grains display a graded composition. This curtails electron diffusion in these films, as seen in both vertical carrier transport and surface potential studies. Incorporation of MA leads to a uniform grain core-to-edge composition, giving rise to a diffusivity of 0.034 cm 2 s -1 in CsMAFA films. A model that invokes competing crystallization processes allows us to account for this finding, and suggests further strategies to achieve homogeneous crystallization for the benefit of perovskite optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A thermal-driven graupel generation process to explain dry-season convective vigor over the Amazon

Large-eddy simulations (LESs) are conducted for each day of the intensive observation periods (IOPs) of the Green Ocean Amazon (GoAmazon) field campaign to characterize the updrafts and microphysics within deep convective cores while contrasting those properties between Amazon wet and dry seasons. Mean Doppler velocity (V dop ) values simulated using LESs are compared with 2-year measurements from a radar wind profiler (RWP) as viewed by statistical composites separated according to wet- and dry-season conditions. In the observed RWP and simulated LES V dop composites, we find more intense low-level updraft velocity, vigorous graupel generation, and intense surface rain during the dry periods compared with the wet periods. To investigate coupled updraft–microphysical processes further, single-day golden cases are selected from the wet and dry periods to conduct detailed cumulus thermal tracking analysis. Tracking analysis reveals that simulated dry-season environments generate more droplet-loaded low-level thermals than wet-season environments. This tendency correlates with seasonal contrasts in buoyancy and vertical moisture advection profiles in large-scale forcing. Employing a normalized time series of mean thermal microphysics, the simulated cumulus thermals appear to be the primary generator of cloud droplets. When subsequent thermals penetrate the ice crystal layer, droplets within the thermals interact with entrained ice crystals, which enhances riming in the thermals. This appears to be a production pathway of graupel/hail particles within simulated deep convective cores. In addition, less-diluted dry-case thermals tend to be elevated higher, and graupel grows further during sedimentation after spilling out from thermals. Therefore, greater concentrations of low-level moist thermals likely result in more graupel/hail production and associated dry-season convective vigor.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Polyhydrido Copper Nanoclusters with a Hollow Icosahedral Core: [Cu 30 H 18 {E 2 P(OR) 2 } 12 ] (E=S or Se; R= n Pr, i Pr or i Bu)

Although atomically precise polyhydrido copper nanoclusters are of prime interest for a variety of applications, they have so far remained scarce. Here, we describe the synthesis of a dithiophosphate-protected copper(I) hydride-rich nanocluster (NC), [Cu 30 H 18 {S 2 P(O n Pr) 2 } 12 ] ( 1 H ), fully characterized by various spectroscopic methods and single-crystal X-ray diffraction. The X-ray structure of 1 H reveals an unprecedented central Cu 12 hollow icosahedron. Six faces of this icosahedron are capped by Cu 3 triangles, the whole Cu 30 core being wrapped by twelve dithiophosphate ligands and the whole cluster has ideal S 6 symmetry. The locations of the 18 hydrides in 1 H were ascertained by a single-crystal neutron diffraction study. They are composed of three types: capping μ 3 -H, interstitial μ 4 -H (seesaw) and μ 5 -H ligands (square pyramidal), in good agreement with the DFT simulations. The numbers of hydrides and ligand resonances in the 1 H NMR spectrum of 1 H are in line with their coordination environment in the solid state, retaining the S 6 symmetry in solution. Furthermore, two new Se-protected polyhydrido copper nanoclusters, [Cu 30 H 18 {Se 2 P(OR) 2 } 12 ] ( 2 H : R= i Pr 3 H : R= i Bu) were synthesized from their sulfur relative 1 H via ligand displacement reaction and their X-ray structures feature the exceptional case where both the NC shape and size are fully conserved during the course of ligand exchange. DFT and TD-DFT calculations allow understanding the bonding and optical properties of clusters 1 H – 3 H . In addition, the reaction of 1 H with [Pd(PPh 3 ) 2 Cl 2 ] in the presence of terminal alkynes led to the formation of new bimetallic Cu–Pd alloy clusters [PdCu 14 H 2 {S 2 P(O n Pr) 2 } 6 (C≡CR) 6 ] ( 4 : R=Ph; 5 : R = C 6 H 4 F).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Role of Amorphous Chains in Nanoplastic Formation from Semicrystalline Polymers

Semicrystalline polymers, e.g., polyethylene terephthalate (PET), release micro- (100 nm to 1 mm) and nanoplastics (up to 100 nm) [MNPL] when they are degraded under quiescent conditions. However, the exact molecular mechanisms leading to material fragmentation into MNPL are unknown. Here, we monitor the evolution of chain molecular weight and the MNPL production kinetics during hydrolysis of PET pellets. We find that only ~0.6% of the amorphous phase ester bonds are hydrolyzed at the onset of MNPL release. Then, by combining a random scission model with measured amorphous spacings, we estimate that only ~15% of the stress transmitters in the amorphous phase, namely, bridges and entangled loops, have failed by this point. Thus, spontaneous fragmentation of the semicrystalline nanostructure occurs despite significant intercrystalline connectivity. We resolve this apparent contradiction by proposing that fragmentation can only occur when progressive tie-chain scission causes the material to undergo the ductile/brittle transition. Mechanistically, we speculate that the internal stresses responsible for material fragmentation are caused by processing (i.e., residual stresses) and/or sample densification induced by chemi-crystallization. We discuss additional factors that may affect our analysis and thus require further investigation, such as skin-core effects, preferential degradation of stress transmitters and/or recrystallization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Grain Size-Dependent Crystal Plasticity Constitutive Model for Polycrystal Materials

A new method to introduce grain size-dependence in classical crystal plasticity constitutive model is developed by considering the resistance to dislocation motion in the grain boundary influence region as equivalent to that of a work hardening. A general framework for the size-dependent constitutive model is derived by implementing this method on a core and mantle model. The work hardening, equivalent to grain boundary effect, is realized by introducing a fictitious, pre-existing, plastic strain grain boundary influence region (mantle) following the principles of classical crystal plasticity. This fictitious plastic strain, in effect, increases the yield strength and decreases the initial hardening coefficient of the grain. With the thickness of grain boundary influence region and the distribution of introduced plastic strain remaining the same, the grain boundary effect increased as the grain size becomes smaller. A simplified model that considers the grain boundary effect on a grain average sense is also developed under this general framework. Implementation of this general framework to the specific cases of crystal plasticity constitutive models is demonstrated by considering the case of power law flow rule and hyperbolic-secant hardening rule. Finally, the grain size-dependent constitutive model is validated by comparing the predicted stress-strain behavior of polycrystal samples with different average grain sizes under uniaxial loading with the experimental results.

Grain Size↗
NASA NTRS1988

Compositional study of a suite of samples from the 28-t Armanty (Xinjiang) iron meteorite

Neutron activation analysis of 15 samples from widely separated locations on the surface of the 28-t Armanty (Xinjiang) group-IIIE iron meteorite showed no compositional variations attributable to magmatic fractionation processes such as fractional crystallization. The homogeneity contrasts with that observed in the Cape York IIIAB iron, in keeping with the idea that the latter is an exceptional case. From the maximum compositional gradients the radius of the IIIE core is estimated at greater than 1 km. One sample taken from a surface formed by fracture associated with its fall to Earth is slightly anomalous in composition. It is suggested that this region is near the border between two parental gamma crystals and has a high content of minor phases.

Wasson, John T.↗
DOE OSTI2021

First-principles calculations for understanding microstructures and mechanical properties of co-sputtered Al alloys

Recent experimental studies show that co-sputtering solutes with Al, together, can refine columnar grain size around few tens of nanometers and promote the formation and enhance the stability of planar defects such as stacking faults (SFs) and grain boundaries (GBs) in Al alloys. These crystal defects and fine columnar grains result in high strength, enhanced strain hardening and thermal stability of Al alloys. Using first-principles density-functional theory (DFT) calculations, we studied the role of eleven solutes in tailoring kinetics and energetics of adatoms and clusters on Al {111} surface, stable and unstable stacking fault energies, and kinetic energy barriers for the migration of defects. The calculations show that most solutes can effectively refine columnar grain size by decreasing the diffusivity of adatoms and surface clusters. These solutes do not necessarily decrease the stacking fault energy of Al alloys, but reduce the formation energy of faulted surface clusters and increase the energy barriers for the recovery of faulted surface clusters. Correspondingly, the formation of SFs is kinetically promoted during sputtering. Furthermore, solutes are segregated into the core of Shockley partial dislocations and play a pinning effect on SFs, SF arrays and twin boundaries, enhancing the thermal stability of these crystal defects. These findings provide insights into the design of high-strength Al alloys for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Autoregulation of the LIM kinases by their PDZ domain

LIM domain kinases (LIMK) are important regulators of actin cytoskeletal remodeling. These protein kinases phosphorylate the actin depolymerizing factor cofilin to suppress filament severing, and are key nodes between Rho GTPase cascades and actin. The two mammalian LIMKs, LIMK1 and LIMK2, contain consecutive LIM domains and a PDZ domain upstream of the C-terminal kinase domain. The roles of the N-terminal regions are not fully understood, and the function of the PDZ domain remains elusive. Here, we determine the 2.0 Å crystal structure of the PDZ domain of LIMK2 and reveal features not previously observed in PDZ domains including a core-facing arginine residue located at the second position of the ‘x-Φ-G-Φ’ motif, and that the expected peptide binding cleft is shallow and poorly conserved. We find a distal extended surface to be highly conserved, and when LIMK1 was ectopically expressed in yeast we find targeted mutagenesis of this surface decreases growth, implying increased LIMK activity. PDZ domain LIMK1 mutants expressed in yeast are hyperphosphorylated and show elevated activity in vitro. This surface in both LIMK1 and LIMK2 is critical for autoregulation independent of activation loop phosphorylation. Overall, our study demonstrates the functional importance of the PDZ domain to autoregulation of LIMKs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Meteoritic basalts

The objectives were to: explain the abundances of siderophile elements in the SNC meteorite suite, of putative Martian origin; discover the magmatic origins and possibly magma compositions behind the Nakhla meteorite, one of the SNC meteorites; and a re-evaluation of the petrology of Angra dos Reis, a unique meteorite linked to the earliest planetary bodies of the solar nebula. A re-evaluation of its petrography showed that the accepted scenario for its origin, as a cumulate igneous rock, was not consistent with the meteorite's textures (Treiman). More likely is that the meteorite represents a prophyritic igneous rock, originally with magma dominant. Studies of the Nakhla meteorite, of possible Martian origin, although difficult, were successful. It became necessary to reject the basic categorization of Nakhla: that is was a cumulate igneous rock. Detailed studies of the chemical zoning of Nakhlas' minerals, coupled with the failure of experimental studies to yield expected results, forced the conclusion that Nakhla is not a cumulate rock in the usual sense: a rock composed of igneous crystals and intercrystal magma. Study of the siderophile element abundances in the SNC meteorite groups involved trying to find reasonable core formation processes and parameters that would reproduce the observed abundances. Modelling was successful, and delimited a range of models which overlap with those reasonable from geophysical constraints.

Treiman, Allan H.↗
NASA NTRS1993

An alternative representation of the ice canopy for calculating microwave brightness temperatures over a thunderstorm

Passive microwave brightness temperatures (TBs) at 92 and 183 GHz from an aircraft thunderstorm overflight are compared with values calculated from radar-derived hydrometeor profiles and a modified proximity sounding. Two methods for modeling particles in the ice canopy are contrasted. The first is a 'traditional' approach employing Marshall-Palmer ice spheres. The second, or 'alternative', method partitions 20 percent of the ice water content into a Marshall-Palmer component for graupel and hail, and 80 percent into a modified gamma spherical particle size distribution function representing ice crystals. Results from the alternative approach are superior to those from the traditional method in the anvil and mature convective core. In the decaying convective region, the traditional approach yields better agreement with observed magnitudes. Neither method, however, matches the geometry of the observed TB depression associated with the decaying convective core. This is likely due to the presence of graupel, which is not detected as a special signature in radar reflectivity, but does diminish TBs through scattering. Brightness temperatures at the relatively high microwave frequencies considered are shown to be very sensitive to the ice-particle size distribution.

Muller, Bradley M.↗
NASA NTRS2007

Liquidus Phases of the Richardson H5 Chondrite at High Pressures and Temperatures

Part of early mantle evolution may include a magma ocean, where core formation began before the proto-Earth reached half of its present radius. Temperatures were high and bombardment and accretion were still occurring, suggesting that the proto-Earth consisted of a core and an at least partially liquid mantle, the magma ocean. As the Earth accreted, pressure near the core increased and the magma ocean decreased in volume and became shallower as it began to cool and solidify. As crystals settled, or floated, the composition of the magma ocean could change significantly and begin to crystallize different minerals from the residual liquid. Therefore, the mantle may be stratified following the P-T phase diagram for the bulk silicate Earth. To understand mantle evolution, it is necessary to know liquidus phase relations at high pressures and temperatures. In order to model the evolution of the magma ocean, high pressure and temperature experiments have been conducted to simulate the crystallization process using a range of materials that most likely resemble the bulk composition of the early Earth.

Channon, M.↗
NASA NTRS2017

Examining the Possibility of Carbon as a Light Element in the Core of Mercury

Results from the MErcury Surface, Space ENvironment, GEochemistry and Ranging (MESSENGER) spacecraft have shown elevated abundances of C on the surface of Mercury. Peplowski et al. used GRS data from MESSENGER to show an average northern hemisphere abundance of C on the planet of 0 to 4.1 wt% C at the three-sigma detection limit. Confirmation of C on the planet prompts many questions regarding the role of C during the differentiation and evolution of Mercury. The elevated abundances of both S and C on Mercury's surface, coupled with the low abundances of iron, suggest that the oxygen fugacity of the planet is several log10 units below the Iron-Wustite buffer. These observations spark questions about the bulk composition of Mercury's core. This experimental study seeks to understand the impact of C as a light element on potential mercurian core compositions. In order to address this question, experiments were conducted at 1 GPa and a variety of temperatures (700 - 1500 C) on metal compositions ranging from Si5Fe95 to Si22Fe78, possibly representative of the mercurian core. All starting metals were completely enclosed in a graphite capsule to ensure C saturation at a given set of run conditions. All elements, including C, were analyzed using electron probe microanalysis. Precautions were taken to ensure accurate measurements of C with this technique including using the LDE2 crystal, the cold finger on the microprobe to minimize contamination and increase the vacuum, and an instrument with no oil based pumps. Based on the superliquidus experimental results in the present study, as Fe-rich cores become more Si-rich, the C content of that core composition will decrease. Furthermore, although C concentration at graphite saturation (CCGS) varies from a liquid to a solid, temperature does not seem to play a substantial role in CCGS, at least at 1 GPa.

Vander Kaaden, Kathleen↗