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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Bistability in a self-assembling system confined by elastic walls: Exact results in a one-dimensional lattice model

The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk. Exact and asymptotic expressions for the local density and for the effective potential between the confining surfaces are obtained for a one-dimensional lattice model introduced by J. Pȩkalski et al. [J. Chem. Phys. 138, 144903 (2013)]. The simple asymptotic formulas are shown to be in good quantitative agreement with exact results for slits containing at least 5 layers. We observe that the incommensurability of the system size and the average distance between the clusters or layers in the bulk leads to structural deformations that are different for different values of the chemical potential μ. The change of the type of defects is reflected in the dependence of density on μ that has a shape characteristic for phase transitions. Our results may help to avoid misinterpretation of the change of the type of defects as a phase transition in simulations of inhomogeneous systems. Finally, we show that a system confined by soft elastic walls may exhibit bistability such that two system sizes that differ approximately by the average distance between the clusters or layers are almost equally probable. This may happen when the equilibrium separation between the soft boundaries of an empty slit corresponds to the largest stress in the confined self-assembling system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The melting point of lithium: an orbital-free first-principles molecular dynamics study

The melting point of liquid lithium near zero pressure is studied with large-scale orbital-free first-principles molecular dynamics (OF-FPMD) in the isobaric-isothermal ensemble. Here, we adopt the Wang-Govind-Carter (WGC) functional as our kinetic energy density functional (KEDF) and construct a bulk-derived local pseudopotential (BLPS) for Li. Our simulations employ both the ‘heat-until-melts’ method and the coexistence method. We predict 465 K as an upper bound of the melting point of Li from the ‘heat-until-melts’ method, while we predict 434 K as the melting point of Li from the coexistence method. These values compare well with an experimental melting point of 453 K at zero pressure. Furthermore, we calculate a few important properties of liquid Li including the diffusion coefficients, pair distribution functions, static structure factors, and compressibilities of Li at 470 K and 725 K in the canonical ensemble. This theoretically-obtained results show good agreement with known experimental results, suggesting that OF-FPMD using a non-local KEDF and a BLPS is capable of accurately describing liquid metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Wave excitation by inhomogeneous suprathermal electron beams

Wave excitation by an inhomogeneous suprathermal electron beam in a homogeneous magnetized plasma is studied. Not only is the beam density nonuniform, but the beam electrons possess a sheared bulk velocity. The general dispersion equation encompassing both electrostatic and electromagnetic effects is derived. Particular attention is given to the whistler mode. It is established that the density-gradient and velocity-shear effects are important for waves with frequencies close to the lower-hybrid resonance frequency.

Freund, H. P.↗
DOE OSTI2018

Interaction between laser radiation and metallic powder of 316L austenitic steel during selective laser melting

Highlights: • Single and multiple tracks on a loose bulk powder substrate were generated. • Understanding of the microstructure development during SLM was achieved. • Single tracks reveal a nearly symmetrical crystallography with elongated grains. • Multiple tracks show elongated grains perpendicular to the build direction. - Abstract: During selective laser melting (SLM), a complex heat state develops that leads to a characteristic crystallography and microstructure of the processed materials. Depending on the geometry of the processed part, most scan tracks of a new layer, so-called hatches, are located above a dense substrate or already solidified structures whereas others are located above loose powder. This is, inter alia, the case for overhanging structures. Attributable to the lower thermal conductivity of loose powder, temperature gradients and cooling rates of the melt pool differentiate in these areas, resulting in a different microstructural build-up. In this work, the microstructure and the crystallographic orientation of grade 316L austenitic stainless steel processed by SLM was investigated to understand the interaction between the laser radiation and the metallic powder during SLM-processing and to investigate the remelting of a track on a previous SLM-densified track. Single and multiple tracks on a loose bulk powder substrate, as well as single tracks on a dense substrate plate, were generated. A parameter study revealed that high energy densities are necessary to build continuous tracks on a loose bulk powder substrate. In addition, the amount of adhered particles, which are sintered on the fully melted and solidified tracks, is determined in comparison to the melted powder because the sintered particles strongly influence the surface roughness. To understand the microstructure development and, particularly, the influence of adjacent hatches during SLM-processing, investigations on the resulting microstructure and crystallographic orientation of a single track and two connected multiple tracks were carried out. During SLM processing of the tracks, the substrate plate and the solidified structures influence the temperature gradient and cooling rate of the melt pool, thus directionally solidified and elongated grains occur. Furthermore, the solidification is characterized by an epitaxial growth due to a distinct thermal gradient between the melt pool and the surrounding elements.

36 MATERIALS SCIENCE↗
DOE OSTI2012

WHAT GOVERNS THE BULK VELOCITY OF THE JET COMPONENTS IN ACTIVE GALACTIC NUCLEI?

We use a sample of radio-loud active galactic nuclei (AGNs) with measured black hole masses to explore the jet formation mechanisms in these sources. Based on Koenigl's inhomogeneous jet model, the jet parameters, such as the bulk motion Lorentz factor, magnetic field strength, and electron density in the jet, can be estimated with the very long baseline interferometry and X-ray data.. We find a significant correlation between black hole mass and the bulk Lorentz factor of the jet components for this sample, while no significant correlation is present between the bulk Lorentz factor and the Eddington ratio. The massive black holes will be spun up through accretion, as the black holes acquire mass and angular momentum simultaneously through accretion. Recent investigation indeed suggested that most supermassive black holes in elliptical galaxies have on average higher spins than the black holes in spiral galaxies, where random, small accretion episodes (e.g., tidally disrupted stars, accretion of molecular clouds) might have played a more important role. If this is true, then the correlation between black hole mass and the bulk Lorentz factor of the jet components found in this work implies that the motion velocity of the jet components is probably governed by the black hole spin. No correlation is found between the magnetic field strength at 10R {sub S} (R {sub S} = 2GM/c {sup 2} is the Schwarzschild radius) in the jets and the bulk Lorentz factor of the jet components for this sample. This is consistent with the black hole spin scenario, i.e., the faster moving jets are magnetically accelerated by the magnetic fields threading the horizon of more rapidly rotating black holes. The results imply that the Blandford-Znajek mechanism may dominate over the Blandford-Payne mechanism for the jet acceleration, at least in these radio-loud AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantitative insights into the dislocation source behavior of twin boundaries suggest a new dislocation source mechanism

Pop-in statistics from nanoindentation with spherical indenters are used to determine the stress required to activate dislocation sources in twin boundaries (TBs) in copper and its alloys. The TB source activation stress is smaller than that needed for bulk single crystals, irrespective of the indenter size, dislocation density and stacking fault energy. Because an array of pre-existing Frank partial dislocations is present at a TB, we propose that dislocation emission from the TB occurs by the Frank partials splitting into Shockley partials moving along the TB plane and perfect lattice dislocations, both of which are mobile. The proposed mechanism is supported by recent high resolution transmission electron microscopy images in deformed nanotwinned (NT) metals and may help to explain some of the superior properties of nanotwinned metals (e.g. high strength and good ductility), as well as the process of detwinning by the collective formation and motion of Shockley partial dislocations along TBs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

Bastnasite is a fluoro-carbonate mineral that is the largest source of rare earth elements such as Y, La, and Ce. With increasing demand for REE in many emerging technologies, there is an urgent need for improving the efficiency of ore beneficiation by froth flotation. In order to design improved flotation agents that can selectively bind to the mineral surface, a fundamental understanding of the bulk and surface properties of bastnäsite is essential. Density functional theory calculations using the PBEsol exchange correlation functional and the DFT-D3 dispersion correction reveal that the most stable form of La-bastnäsite is isomorphic to the structure of Ce-bastnäsite belonging to the $P\bar{62}c$ space group, while the Inorganic Crystal Structure Database structure in the $P\bar{62}m$ space group is ca. 11.3 kJ/mol higher in energy per LaFCO 3 formula unit. We report powder X-ray diffraction measurements on synthetic of La-bastnäsite to support these theoretical findings. Six different surfaces are studied by DFT, namely [$10\bar{10}$], [0001], [$10\bar{11}$], [$10\bar{12}$], [$10\bar{14}$] and [$11\bar{22}$]. Among these, the [$10\bar{10}$] surface is the most stable with a surface energy of 0.73 J/m 2 in vacuum and 0.45 J/m 2 in aqueous solution. We predicted the shape of a La-bastnäsite nanoparticle via thermodynamic Wulff construction to be a hexagonal prism with [$10\bar{10}$] and [0001] facets, chiseled at its ends by the [$10\bar{11}$] and [$10\bar{12}$] facets. The average surface energy of the nanoparticle in the gas phase is estimated to be 0.86 J/m 2 , in good agreement with a value of 1.11 J/m 2 measured by calorimetry. The calculated adsorption energy of a water molecule varies widely with the surface plane and specific adsorption sites on a given surface. Moreover, the first layer of water molecules is predicted to adsorb strongly on the La-bastnäsite surface, in agreement with water adsorption calorimetry experiments. Our work provides an important step towards a detailed atomistic understanding of the bastnäsite water interface and designing collector molecules that can bind specifically to bastnäsite.

36 MATERIALS SCIENCE↗
DOE OSTI2012

DERIVING PLASMA DENSITIES AND ELEMENTAL ABUNDANCES FROM SERTS DIFFERENTIAL EMISSION MEASURE ANALYSIS

We use high-resolution spectral emission line data obtained by the SERTS instrument during three rocket flights to demonstrate a new approach for constraining electron densities of solar active region plasma. We apply differential emission measure (DEM) forward-fitting techniques to characterize the multithermal solar plasma producing the observed EUV spectra, with constraints on the high-temperature plasma from the Yohkoh Soft X-ray Telescope. In this iterative process, we compare line intensities predicted by an input source distribution to observed line intensities for multiple iron ion species, and search a broad range of densities to optimize {chi}{sup 2} simultaneously for the many available density-sensitive lines. This produces a density weighted by the DEM, which appears to be useful for characterizing the bulk of the emitting plasma over a significant range of temperature. This 'DEM-weighted density' technique is complementary to the use of density-sensitive line ratios and less affected by uncertainties in atomic data and ionization fraction for any specific line. Once the DEM shape and the DEM-weighted density have been established from the iron lines, the relative elemental abundances can be determined for other lines in the spectrum. We have also identified spectral lines in the SERTS wavelength range that may be problematic.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

Deriving Plasma Densities and Elemental Abundances from SERTS Differential Emission Measure Analysis

We use high-resolution spectral emission line data obtained by the SERTS instrument during three rocket flights to demonstrate a new approach for constraining electron densities of solar active region plasma.We apply differential emission measure (DEM) forward-fitting techniques to characterize the multithermal solar plasma producing the observed EUV spectra, with constraints on the high-temperature plasma from the Yohkoh Soft X-ray Telescope. In this iterative process, we compare line intensities predicted by an input source distribution to observed line intensities for multiple iron ion species, and search a broad range of densities to optimize chi-square simultaneously for the many available density-sensitive lines. This produces a density weighted by the DEM, which appears to be useful for characterizing the bulk of the emitting plasma over a significant range of temperature. This "DEM-weighted density" technique is complementary to the use of density-sensitive line ratios and less affected by uncertainties in atomic data and ionization fraction for any specific line. Once the DEM shape and the DEM-weighted density have been established from the iron lines, the relative elemental abundances can be determined for other lines in the spectrum. We have also identified spectral lines in the SERTS wavelength range that may be problematic

corona↗
DOE OSTI2017

Elastic Anomaly and Polyamorphic Transition in (La, Ce)-based Bulk Metallic Glass under Pressure

In this paper, we discovered that in association with the polyamorphism of La 32 Ce 32 Al 16 Ni 5 Cu 15 bulk metallic glass, the acoustic velocities, measured up to 12.3 GPa using ultrasonic interferometry, exhibit velocity minima at 1.8 GPa for P wave and 3.2 GPa for S wave. The low and high density amorphous states are distinguished by their distinct pressure derivatives of the bulk and shear moduli. The elasticity, permanent densification, and polyamorphic transition are interpreted by the topological rearrangement of solute-centered clusters in medium-range order (MRO) mediated by the 4f electron delocalization of Ce under pressure. The precisely measured acoustic wave travel times which were used to derive the velocities and densities provided unprecedented data to document the evolution of the bulk and shear elastic moduli associated with a polyamorphic transition in La 32 Ce 32 Al 16 Ni 5 Cu 15 bulk metallic glass and can shed new light on the mechanisms of polyamorphism and structural evolution in metallic glasses under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular dynamics simulation of the effect of cooling rate on the structure and properties of lithium disilicate glass

The effects of cooling rate on the structure and properties of lithium disilicate (LS2) glass are investigated using molecular dynamics (MD) computer simulations. The evolution of structural features such as pair distribution function, bond angle distribution, and Li coordination distribution are determined, and correlated with dynamic and static properties to elucidate the effects of cooling rate. The density, elastic moduli, and diffusion coefficient are found to be highly sensitive to cooling rate, whereas the Si pair distribution function and bond angle distribution are weakly affected by the cooling rate. Additionally, the changes of Si-O-Si bond angle and Li coordination number suggest the formation of Li cluster at lower cooling rates. Furthermore, by comparing results from other simulations and reported experiments, we confirm that the increase of cooling rate leads to an increase of conductivity and a decrease of density. Finally, at very high cooling rates, we find that all the atoms in LS2-glass do not relax simultaneously, but do so in two distinct configurations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Two-stage spin transition of iron in FeAl-bearing phase D at lower mantle

Hydrous magnesium silicate phase D plays a key role in the transport of water from the upper to the lower mantle via subducted slabs. Here we report pressure dependence hyperfine and lattice parameters of FeAl-bearing phase D up to megabar pressures using synchrotron nuclear forward scattering and X-ray diffraction in a diamond anvil cell at room temperature. We report FeAl-bearing phase D undergoes a two-stage high-spin to low-spin transition of iron for Fe 2+ at 37–41 GPa and for Fe 3+ at 64–68 GPa. These transitions are accompanied by an increase in density and a significant softening in the bulk modulus and bulk velocity at their respective pressure range. The occurrence of the dense low-spin FeAl-bearing phase D with relatively high velocity anisotropies in deep-subducted slabs can potentially contribute to small-scale seismic heterogeneities in the middle-lower mantle beneath the circum-Pacific area.

58 GEOSCIENCES↗
DOE OSTI2014

Causality & holographic entanglement entropy

We identify conditions for the entanglement entropy as a function of spatial region to be compatible with causality in an arbitrary relativistic quantum field theory. We then prove that the covariant holographic entanglement entropy prescription (which relates entanglement entropy of a given spatial region on the boundary to the area of a certain extremal surface in the bulk) obeys these conditions, as long as the bulk obeys the null energy condition. While necessary for the validity of the prescription, this consistency requirement is quite nontrivial from the bulk standpoint, and therefore provides important additional evidence for the prescription. In the process, we introduce a codimension-zero bulk region, named the entanglement wedge, naturally associated with the given boundary spatial region. We propose that the entanglement wedge is the most natural bulk region corresponding to the boundary reduced density matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A study of damage-free in-situ etching of GaN in metalorganic chemical vapor deposition (MOCVD) by tertiarybutylchloride (TBCl)

This paper reports a study of the effect of NH 3 flow rate and reactor temperature on the tertiarybutylchloride (TBCl) etching of patterned GaN-on-sapphire templates. It is found that a reduced NH 3 flow rate and an elevated reactor temperature can eliminate islands or dots on the surface, while at the same time, enhance the etching around dislocations. TBCl etching was also performed on planar bulk GaN templates with much lower dislocation density. We find an atomically flat and layer-by-layer etching behavior within the region free of dislocations. Surface kinetics analysis reveals a short diffusion length of etching products. Room-temperature photoluminescence (PL) and x-ray photoelectron spectroscopy (XPS) measurements confirm that TBCl etching is capable of removing the damage and impurities induced by plasma etching without introducing additional damage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hydrogen trapping and storage in the group IVB-VIB transition metal carbides

The transition metal carbides have been known to act as traps for hydrogen in steels as well as potential materials for hydrogen storage. Despite numerous experimental and a few theoretical studies, what impacts hydrogen trapping and storage in the transition metal carbides is not well understood. In this work, we use density functional theory to systematically investigate the bulk trapping and storage capabilities of the transition metal carbides. We specifically examine how trapping and storage changes with the transition metal, from the group IVB to group VIB, carbon concentration, and structure. Our results demonstrate a strong correlation between the trap energy and the number of valence electrons in the transition metal, suggesting that the group IVB transition metal carbides are the best carbides for trapping and storage. Hydrogen preferentially sits at octahedral interstices, e.g., the carbon vacancies, in the structure except in certain cases near the Me 2 C concentration when tetrahedral interstices, devoid of nearest neighbor carbon, can become more favorable. Our results further demonstrate that the lower the carbon concentration, the more hydrogen the transition metal carbide can store. These results demonstrate which carbides will act as the best traps for hydrogen.

08 HYDROGEN↗
DOE OSTI2018

Atomic rearrangement from disordered to ordered Pd-Fe nanocatalysts with trace amount of Pt decoration for efficient electrocatalysis

The structure-activity relationship between the ORR performance and the surface electronic structure of Pd is constructed and the ORR performance are rationally modified via the structural transition from disordered face centered cubic phase (fcc, D-PdFe/C) to ordered intermetallic tetragonal phase (fct, O-PdFe/C). When the small amount of Pt atoms decorated on O-PdFe/C surface forming O-PdFe@Pt/C core-shell structure, the sublayer of Pd and Fe atoms may cause the lattice contraction of surface Pt and then weak the bonding energy on O-PdFe@Pt/C catalyst relative to bulk Pt/C, which is further illustrated by density functional theory (DFT) calculation. The weakened oxygen affinity results in the enhancement of ORR performance on O-PdFe@Pt/C. Here, for a practical application, the well-constructed O-PdFe@Pt/C exhibits higher voltage and peak power density than D-PdFe@Pt/C and Pt/C when applied as the air-breathing cathode material in Zn-air battery.

25 ENERGY STORAGE↗