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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In situ X-ray diffraction of silicate liquids and glasses under dynamic and static compression to megabar pressures

Properties of liquid silicates under high-pressure and high-temperature conditions are critical for modeling the dynamics and solidification mechanisms of the magma ocean in the early Earth, as well as for constraining entrainment of melts in the mantle and in the present-day core–mantle boundary. In this paper, we present in situ structural measurements by X-ray diffraction of selected amorphous silicates compressed statically in diamond anvil cells (up to 157 GPa at room temperature) or dynamically by laser-generated shock compression (up to 130 GPa and 6,000 K along the MgSiO 3 glass Hugoniot). The X-ray diffraction patterns of silicate glasses and liquids reveal similar characteristics over a wide pressure and temperature range. Beyond the increase in Si coordination observed at 20 GPa, we find no evidence for major structural changes occurring in the silicate melts studied up to pressures and temperatures exceeding Earth’s core mantle boundary conditions. This result is supported by molecular dynamics calculations. Our findings reinforce the widely used assumption that the silicate glasses studies are appropriate structural analogs for understanding the atomic arrangement of silicate liquids at these high pressures.

58 GEOSCIENCES↗
DOE OSTI2020

Identifying sequence perturbations to an intrinsically disordered protein that determine its phase-separation behavior

Phase separation of intrinsically disordered proteins (IDPs) commonly underlies the formation of membraneless organelles, which compartmentalize molecules intracellularly in the absence of a lipid membrane. Identifying the protein sequence features responsible for IDP phase separation is critical for understanding physiological roles and pathological consequences of biomolecular condensation, as well as for harnessing phase separation for applications in bioinspired materials design. To expand our knowledge of sequence determinants of IDP phase separation, we characterized variants of the intrinsically disordered RGG domain from LAF-1, a model protein involved in phase separation and a key component of P granules. Based on a predictive coarse-grained IDP model, we identified a region of the RGG domain that has high contact probability and is highly conserved between species; deletion of this region significantly disrupts phase separation in vitro and in vivo. We determined the effects of charge patterning on phase behavior through sequence shuffling. We designed sequences with significantly increased phase separation propensity by shuffling the wild-type sequence, which contains well-mixed charged residues, to increase charge segregation. This result indicates the natural sequence is under negative selection to moderate this mode of interaction. We measured the contributions of tyrosine and arginine residues to phase separation experimentally through mutagenesis studies and computationally through direct interrogation of different modes of interaction using all-atom simulations. Finally, we show that despite these sequence perturbations, the RGG-derived condensates remain liquid-like. Together, these studies advance our fundamental understanding of key biophysical principles and sequence features important to phase separation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The structure and crystal chemistry of vernadite in ferromanganese crusts

The structure and crystal chemistry of vernadite in ferromanganese crusts from the Magellan Seamount in the north-west Pacific Ocean have been investigated using synchrotron X-ray diffraction (XRD), X-ray pair distribution function (PDF) and high-resolution transmission electron microscopy (TEM). XRD patterns of vernadite mainly show two strong diffraction peaks at 2.42–2.43 Å and 1.41 Å without or with a broad (001) diffraction peak, indicating thin layer nanophases along the c -direction. TEM images show flat and curved sheet-like nanocrystals with (001) layer thickness of ~7.2 Å and ~9.6 Å, and their interstratified structure. PDF patterns of the vernadite are similar to those from synthetic δ-MnO 2 and defective birnessite, suggesting a phyllomanganate framework. Combined XRD/PDF patterns suggest that vernadite in the outer part is associated with a higher density interlayer species at triple-edge sharing sites. The proportion of the 10 Å phase increases from the outer (young) part to the inner (old) part of the Mn crusts due to aging and sorption of Mn, Co and Ni from ambient seawater. This study suggests that this combined method of synchrotron radiation XRD/PDF and high-resolution TEM is a powerful tool to determine atomic structures of poorly crystallized nano-minerals. The mixture model of vernadite structure will help to understand the partitioning and distribution of trace elements in the ferromanganese crusts.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function

In this study, a method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Jet Substructure in Fireworks Emission from Nonuniform and Rotating Bose-Einstein Condensates

Here, we show that jet emission from a Bose condensate with periodically driven interactions, also known as “Bose fireworks”, contains essential information on the condensate wave function, which is difficult to obtain using standard detection methods. We illustrate the underlying physics with two examples. When condensates acquire phase patterns from external potentials or from vortices, the jets display novel substructure, such as oscillations or spirals, in their correlations. Through a comparison of theory, numerical simulations, and experiments, we show how one can quantitatively extract the phase and the helicity of a condensate from the emission pattern. Our work, demonstrating the strong link between jet emission and the underlying quantum system, bears on the recent emphasis on jet substructure in particle physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spin Reorientation in Antiferromagnetic Layered FePt 5 P

FePt 5 P, a substitutional variant of the anti-CeCoIn 5 structure type in the space group P4/mmm, was synthesized by a high-temperature solid-state method and structurally characterized by X-ray diffraction. FePt 5 P contains layers of FePt 12 clusters formed by magnetically active Fe and heavy Pt with strong spin-orbit coupling (SOC); the layers are separated by P atoms. The various Fe–Pt distances in FePt 12 clusters generate complex magnetic orders in FePt 5 P. According to temperature-dependent magnetic and specific heat measurements, FePt 5 P shows a stripe-type antiferromagnetic order at T N ≈ 90 K, which is also confirmed by resistivity measurements. Furthermore, a spin reorientation occurs at ~74 and ~68 K in and out of the ab plane based on the specific heat measurements. The temperature-dependent neutron powder diffraction patterns demonstrate the antiferromagnetic order in FePt 5 P, and the spins orientate up to 58.4° with respect to the c axis at 10 K. First-principles calculations of FePt 5 P show the band splitting at the Fermi level by strong SOC and the s–d hybridization between P and Fe/Pt electrons enhances the structural stability and affects the magnetic ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Bonding similarities and differences between Y–Sb–Te and Sc–Sb–Te phase-change memory materials

The scandium (Sc) – alloyed Sb 2 Te 3 phase-change alloy has recently been found to enable ultrafast crystal nucleation due to the formation of Sc-stabilized octahedral motifs in the amorphous phase, rendering cache-type phase-change memory feasible. When yttrium (Y) is added, however, non-octahedral bonding patterns form in the amorphous Sb 2 Te 3 -based network even though Y has a valence electron configuration similar to that of Sc and also forms perfect octahedral bonding environments with tellurium in the YTe crystal. Here we elucidate the origin of this difference between Sc and Y, by carrying out thorough ab initio simulations and orbital-based bonding analyses on amorphous Y–Sb–Te and Sc–Sb–Te compounds. We also demonstrate how the smooth overlap of atomic positions (SOAP) similarity kernel can be used to quantify the structural similarity of local motifs in the amorphous phase with respect to various crystalline yttrium and scandium tellurides, both in the nearest-neighbor shell and beyond. We discover that the bonding contrast of Y- and Sc-centered structural motifs in amorphous Sb 2 Te 3 stems from their parent crystals at high Te concentrations. The larger atomic radius of Y and the weaker charge transfer when bonded with Te is found to allow more Te neighbors and cause a more open bonding environment, leading to higher coordination numbers and non-octahedral environments. We discuss the implications of the different local environments for practical applications in memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Derived crystal structure of martensitic materials by solid–solid phase transformation

A mathematical description of crystal structure is proposed consisting of two parts: the underlying translational periodicity and the distinct atomic positions up to the symmetry operations in the unit cell, consistent with the International Tables for Crystallography. By the Cauchy–Born hypothesis, such a description can be integrated with the theory of continuum mechanics to calculate a derived crystal structure produced by solid–solid phase transformation. In addition, the expressions for the orientation relationship between the parent lattice and the derived lattice are generalized. Additionally, the derived structure rationalizes the lattice parameters and the general equivalent atomic positions that assist the indexing process of X-ray diffraction analysis for low-symmetry martensitic materials undergoing phase transformation. The analysis is demonstrated in a CuAlMn shape memory alloy. From its austenite phase (L2 1 face-centered cubic structure), it is identified that the derived martensitic structure has orthorhombic symmetry Pmmn with the derived lattice parameters a d = 4.36491, b d = 5.40865 and c d = 4.2402 Å, by which the complicated X-ray Laue diffraction pattern can be well indexed, and the orientation relationship can be verified.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vortex Flow and Cavitation in Liquid Injection: A Comparison between High-Fidelity CFD Simulations and Experimental Visualizations on Transparent Nozzle Replicas

Experimental instantaneous shadowgraph visualizations on transparent glass nozzle replicas of high-pressure fuel injectors have been used to validate a novel in-house high-fidelity LES-VOF multiphase solver, to study the evolution of vortex flow and fuel cavitation. Both experiments and simulations capture the formation of an unsteady vapor structure inside the nozzle volume, which is referred to as 'string-cavitation'; strings are found at the core of the recirculation zones. Furthermore, high-fidelity simulations provide a very detailed insight into the vortex generation in the injector nozzle; strings appear within the time scales that are relevant for fast injection events (on the order of 0.1 milliseconds) and, for the problem under consideration, their generation seems mostly related to the flow pattern in the sac. It is also shown that vortexes interact, merge till they disrupt and favor the temporary inception of shear cavitation.

3-phase LES-VOF solver↗
DOE OSTI2022

Phase evolution of U-Zr system in a thermal cycling neutron diffraction experiment: as-cast U-35Zr and U-50Zr

Here, phase evolution of as-cast U-35 wt% Zr and U-50 wt% Zr alloys during thermal cycling (303–1073 K) was investigated using in-situ neutron diffraction. Analysis was performed using Rietveld crystal and microstructure refinements from time-of-flight neutron diffraction data, with a focus on evolution of lattice parameter, atom ordering, unit cell volume, and weight fractions during the thermal cycling. Disordered δ-UZr 2 and residual γ-(U,Zr) phase are retained in the field of δ of the U-Zr equilibrium phase diagram for the U-50Zr sample, and in the field between δ and α-U for the U-35Zr sample. The α phase that is present in the reported phase diagrams of U-Zr was not observed in the diffraction patterns. The evolutions of lattice parameter and unit cell volume of δ and γ are affected by both thermal expansion and chemistry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Numerical simulation study of impurity B transport during real-time B powder injection in EAST

To understand the beneficial effects of impurity boron (B) on the plasma, the transport of B species in both atomic and ionic states in the edge plasma and the ensuing evolution of the background plasma are simulated during real-time B powder injection by using two-dimensional fluid code SOLPS-ITER. The initial background plasma profiles for the simulation are reconstructed based on an EAST upper-single null discharge (shot No. 70601). With the injection rate of B atoms, 4.0 × 10 21 atoms/s, the simulation shows that effective charge number is less than 1.1 at the inner boundary R - R sep = -5.2 cm (background plasma density, 5.1 × 10 19 m -3 ) at the outer mid-plane indicating that the B impurity does not have much influence on the energy confinement. The present work finds that the impurity B exhibits very specific features in the edge plasma, mostly present in the narrow region just outside the separatrix. The particular distribution pattern can reduce the heat flux greatly, leading to the divertor detachment. The divertor detachment can be achieved easily under an injection rate of B powder in a reasonable range. This study suggests that the impurity B has a promising potential application in future tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles

We report density functional theory calculations aimed at predicting thermodynamically stable structures for ferrihydrite across a range of possible compositions determined by the amount of structural water. Based on an assumed formula unit of Fe5O8H + nH2O, we performed ab initio calculations with evolutionary searching to find the lowest enthalpy structures as a function of the water content up to n = 2. This is the most exhaustive search for the ferrihydrite structure conducted so far; more than 5000 unique configurations were generated and evaluated over five states of hydration. Among them, the Michel akdaliate model was generated, along with several energetically comparable new structures at higher states of hydration. However, a direct comparison between calculated and experimental pair distribution function and X-ray diffraction patterns for the 50 lowest energy structures shows that none beyond the Michel model could be associated with ferrihydrite. Nevertheless, this energetically comparable structure set provides a novel basis for analyzing and understanding the effects of hydration and magnetism on the topology of ferrihydrite, from which we conclude that any tetrahedral Fe should be viewed as a metastable structural defect, created either as a result of the rapid kinetics of crystal growth or to accommodate a local magnetic stress between neighboring Fe atoms.

composition, density functional theory, ferrihydri↗
DOE OSTI2023

Bottom-up synthesis of mesoscale nanomeshes of graphene nanoribbons on germanium

The synthesis of functional graphene nanostructures on Ge(001) provides an attractive route toward integrating graphene-based electronic devices onto complementary metal oxide semiconductor-compatible platforms. In this study, we leverage the phenomenon of the anisotropic growth of graphene nanoribbons from rationally placed graphene nanoseeds and their rotational self-alignment during chemical vapor deposition to synthesize mesoscale graphene nanomeshes over areas spanning several hundred square micrometers. Lithographically patterned nanoseeds are defined on a Ge(001) surface at pitches ranging from 50 to 100 nm, which serve as starting sites for subsequent nanoribbon growth. Rotational self-alignment of the nanoseeds followed by anisotropic growth kinetics causes the resulting nanoribbons to be oriented along each of the equivalent, orthogonal Ge < 110 > directions with equal probability. As the nanoribbons grow, they fuse, creating a continuous nanomesh. In contrast to nanomesh synthesis via top-down approaches, this technique yields nanomeshes with atomically faceted edges and covalently bonded junctions, which are important for maximizing charge transport properties. Additionally, we simulate the electrical characteristics of nanomeshes synthesized from different initial nanoseed-sizes, size-polydispersities, pitches, and device channel lengths to identify a parameter-space for acceptable on/off ratios and on-conductance in semiconductor electronics. The simulations show that decreasing seed diameter and pitch are critical to increasing nanomesh on/off ratio and on-conductance, respectively. With further refinements in lithography, nanomeshes obtained via seeded synthesis and anisotropic growth are likely to have superior electronic properties with tremendous potential in a multitude of applications, such as radio frequency communications, sensing, thin-film electronics, and plasmonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Synthesis, Characterization, and Reactivity of Ethynyl- and Propynyl-Terminated Si(111) Surfaces

Ethynyl- and propynyl-terminated Si(111) surfaces synthesized with a two-step halogenation/alkylation method have been characterized by transmission infrared spectroscopy (TIRS), high-resolution electron energy-loss spectroscopy (HREELS), X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), atomic-force microscopy (AFM), electrochemical scanning–tunneling microscopy (EC-STM) and measurements of surface recombination velocities ( S ). For the ethynyl-terminated Si(111) surface, TIRS revealed signals corresponding to ethynyl ≡C–H and C≡C stretching oriented perpendicular to the surface, HREELS revealed a Si–C stretching signal, and XPS data showed the presence of C bound to Si with a fractional monolayer (ML) coverage (Φ) of Φ Si–CCH = 0.63 ± 0.08 ML. The ethynyl-terminated surfaces were also partially terminated by Si–OH groups (Φ Si–OH = 0.35 ± 0.03 ML) with limited formation of Si 3+ and Si 4+ oxides. For the propynyl-terminated Si(111) surface, TIRS revealed the presence of a (C–H) CH 3 symmetric bending, or “umbrella,” peak oriented perpendicular to the surface, while HREELS revealed signals corresponding to Si–C and C≡C stretching, and XPS showed C bound to Si with Φ Si–CCCH 3 = 1.05 ± 0.06 ML. The LEED patterns were consistent with a (1 × 1) surface unit cell for both surfaces, but room-temperature EC-STM indicated that the surfaces did not exhibit long-range ordering. HCC–Si(111) and CH 3 CC–Si(111) surfaces yielded S values of (3.5 ± 0.1) × 10 3 and (5 ± 1) × 10 2 cm s –1 , respectively, after 581 h exposure to air. These determinations are consistent with the covalent binding of ethynyl and propynyl groups, respectively, to the Si(111) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Role of Y-Al oxides during extended recovery process of a ferritic ODS alloy

The microstructural stability of Y-Al oxides during the recrystallization of Fe-Cr-Al oxide dispersion strengthened alloy is studied in this work. The goal is to determine the specific distribution pattern of oxides depending where they are located: in the matrix or at the grain boundaries. It was concluded that those located at the grain boundaries yielded a faster coarsening than the ones in the matrix, although no significant differences in composition and/or crystal structure were observed. However, the recrystallization heat treatment leads to the dissolution of the Y 2 O 3 and its combination with Al to form the YAlO 3 perovskite oxide particles process, mainly located at the grain boundaries. Lastly, atom probe tomography analysis revealed a significant Ti build-up at the grain boundaries that might affect subsequent migration during recrystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mott Electrons in an Artificial Graphenelike Crystal of Rare-Earth Nickelate S.

Deterministic control over the periodic geometrical arrangement of the constituent atoms is the backbone of the material properties, which, along with the interactions, define the electronic and magnetic ground state. Following this notion, a bilayer of a prototypical rare-earth nickelate, NdNiO3, combined with a dielectric spacer, LaAlO3, has been layered along the pseudocubic [111] direction. The resulting artificial graphenelike Mott crystal with magnetic 3d electrons has antiferromagnetic correlations. In addition, a combination of resonant X-ray linear dichroism measurements and ab initio calculations reveal the presence of an ordered orbital pattern, which is unattainable in either bulk nickelates or nickelate based heterostructures grown along the [001] direction. These findings highlight another promising venue towards designing new quantum many-body states by virtue of geometrical engineering.

Middey, Srimanta↗
DOE OSTI2015

Patterned graphene ablation and two-photon functionalization by picosecond laser pulses in ambient conditions

Direct laser writing is a technology with excellent prospects for mask-less processing of carbon-based nanomaterials, because of the wide range of photoinduced reactions that can be performed on large surfaces with submicron resolution. In this paper, we demonstrate the use of picoseconds laser pulses for one-step ablation and functionalization of graphene. Varying the parameters of power, pulse frequency, and speed, we demonstrated the ablation down to 2 μm width and up to mm-long lines as well as functionalization with spatial resolution less than 1 μm with linear speeds in the range of 1 m/s. Raman and atomic-force microscopy studies were used to indicate the difference in modified graphene states and correlation to the changes in optical properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗