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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study

The iron oxyhydroxide lepidocrocite (g-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest is the ground state and nite temperature magnetic order, and the subsequent impact this has upon crystal properties. The magnetic properties, investigated in this work are governed primarily through superexchange interactions, and have been calculated using density functional theory and cluster expansion methods. Quantication of these exchange terms has facilitated the determination of the ground state magneto-crystalline structure and subsequent calculation of its lattice constants, elastic moduli, cohesive enthalpy, and electronic density of states. Further, using a collinear magnetic conguration model, the magnetic heat capacity versus temperature has been studied and the Neel temperature obtained.

Pope, Daniel J.↗
DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main-group and Transition-Metal Clusters from Bonding and Magnetic Analyses

Synthetic exploration and theoretical characterization of metal clusters are actively developing branches of modern inorganic chemistry. Advances in these areas constantly expand the rich structural diversity of viable species, allowing a detailed study of the fundamental characteristics of bench-stable compounds. In this minireview, we summarize recent achievements in synthesis and computational analyses of main-group and heterometallic clusters containing multiple aromatic/antiaromatic units. These systems range from bare clusters to ligand-decorated aggregates, providing a fundamental understanding of the aromaticity and antiaromaticity concepts in species exhibiting unprecedented shapes and composition. The review gives a comprehensive summary of bonding and magnetic response properties of such systems deciphered from the Adaptive Natural Density Partitioning (AdNDP) approach and induced magnetic field analyses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

A comparison of neural network and fuzzy clustering techniques in segmenting magnetic resonance images of the brain

Magnetic resonance (MR) brain section images are segmented and then synthetically colored to give visual representations of the original data with three approaches: the literal and approximate fuzzy c-means unsupervised clustering algorithms and a supervised computational neural network, a dynamic multilayered perception trained with the cascade correlation learning algorithm. Initial clinical results are presented on both normal volunteers and selected patients with brain tumors surrounded by edema. Supervised and unsupervised segmentation techniques provide broadly similar results. Unsupervised fuzzy algorithms were visually observed to show better segmentation when compared with raw image data for volunteer studies. However, for a more complex segmentation problem with tumor/edema or cerebrospinal fluid boundary, where the tissues have similar MR relaxation behavior, inconsistency in rating among experts was observed.

Hall, Lawrence O.↗
NASA NTRS1973

Analysis of Mossbauer Fe-57 absorption in an F.C.C. Fe-Co-V alloy

Mossbauer Fe-57 absorption spectra of superparamagnetic F.C.C. Fe sub .34 Co sub .52 V sub 14 (Vicalloy II) have been analyzed using a cluster model and magnetic resonance relaxation theory. The number and magnetic moment of the clusters were determined from magnetization data. A least squares fit to the spectrum at 4.2 K gives sub Hhyp = 175. kG, substantially greater than the value 55 kG inferred just from the observed broadening of the single line spectrum. From this broadening an estimate of 40 kG is obtained for the width of the distribution in Hhyp at 4.2 K arising from compositional fluctuations sub and small cluster effects.

Bambakidis, G.↗
NASA NTRS1988

HEAO 1 hard X-ray observation of clusters of galaxies and intracluster magnetic fields

The results of HEAO 1 hard X-ray measurements of three clusters of galaxies, Abell 401, Abell 2255, and Abell 2256 are reported. Nonthermal components were not detected above the level of 10 to the -5th photons/sq cm/s/keV. Comparison of the flux upper limits with theoretical predictions yields lower limits of about 10 to the -7th gauss on the mean value of the intracluster magnetic fields in the central regions of these clusters.

Rephaeli, Yoel↗
DOE OSTI2023

Metallization and spin fluctuations in Cu-doped lead apatite

An electronic structure and magnetic properties analysis of the recently proposed Cu-doped lead apatite is performed. Here, we show that electronic structures of differently Cu-substituted structures are characterized by localized molecular Cu-O bands at or near the Fermi level. The Cu substitutions can happen at both Pb1 and Pb2 sites, leading to metallic and semiconducting systems differently. The electronic systems in these bands are highly unstable magnetically and form clusters of rigidly ferromagnetically coupled magnetic moments on Cu and neighboring oxygen atoms with a total moment of about 1µ B . The ground state of uniformly Cu-doped lead apatite appears to be magnetic and semiconducting. The nonuniform distribution of two Cu atoms at the nearest Pb2 sites leads to an antiferromagnetic semiconducting state with formation energy close to uniformly distributed Cu configurations. The inclusion of quantum spin fluctuations confirms the stability of magnetic Cu-O clusters. Our calculations revealed the absence of the long-range magnetic order between uniformly distributed Cu-O clusters, creating the spin glass type of system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evolution of Structure and Magnetism in FeCl 2 and FeCl 3 : From Clusters to Monolayers

In this work, we address one of the most fundamental questions in cluster science─how do the structure and properties evolve from clusters to crystals? Using density functional theory (DFT), we focus our study on the evolution of structure and magnetism in iron-chloride systems, from clusters to monolayers. The choice of this system is motivated by the recent experimental confirmation of one of the author’s earlier theoretical prediction that the FeCl 2 cluster is magnetic with a spin magnetic moment of 4 μ B localized at the Fe site, while its dimer, Fe 2 Cl 4 , is antiferromagnetic. Similarly, FeCl 3 cluster is magnetic with a total spin magnetic moment of 5 μ B , with 4 μ B localized at the Fe site and 1 μ B distributed over the Cl sites. The dimer clusters Fe 2 Cl 4 and Fe 2 Cl 6 have an antiferromagnetic ground state, and upon Li-functionalization, both can be magnetically transformed from antiferromagnetic to ferromagnetic states. In contrast, FeCl 2 and FeCl 3 monolayers exhibit different magnetic ground states in their periodic forms: FeCl 2 is ferromagnetic (FM), but in FeCl 3 , the antiferromagnetic (AFM) and FM states are energetically nearly degenerate. Such a difference arises due to the different chemical coordination of the Fe atoms with the Cl atoms, caused by their different oxidation states, which is +2 in FeCl 2 and +3 in FeCl 3 , respectively. Interestingly, Li-functionalization allows both FeCl 3 and FeCl 2 monolayers to be ferromagnetic. Our study highlights that several, but not all, electronic and magnetic characteristics of isolated clusters are preserved in the extended periodic structures. This systematic investigation of iron-halide clusters is expected to inspire further experimental and theoretical exploration into the magnetism of other transition metal halides.

cluster chemistry↗
NASA NTRS1984

The influence of containerless undercooling and rapid solid-state quenching on the superconductive and magnetic properties of some clustering alloy systems

The properties of clustering alloy systems and the manner in which they are influenced by rapid quenching from a containerless undercooled melt are discussed. It was postulated that rapid quenching under such conditions would result in highly disordered metastable alloys, and furthermore, that alloys in such conditions would possess physical properties characteristically different from those of alloys in the annealed equilibrium state. The scope of the program is essentially to gauge the influence of containerless undercooling on the submicrostructure of clustering-type alloys, using certain physical properties as diagnostic tools. Microstructures and macrostructures were to be examined using optical- and scanning-electron microscopy.

Collings, E. W.↗
NASA NTRS1985

The Influence of Containerless Undercooling and Rapid Solid-State Quenching on the Superconductive and Magnetic Properties of Some Clustering Alloy Systems

The potential of the 100-meter drop-tube for producing materials with new and important properties by their rapid solidification containerless undercooling was investigated. Materials produced exhibit evidence of very rapid quenching. The importance of rapid quenching in producing materials of considerable scientific and technological interest is emphasized. It is indicated that containerless undercooling, using at first a drop tube and eventually a space-shuttle-serviced orbiting laboratory, will provide another powerful approach for rapid quenching. A special advantage of the drop tube is that the microgravity condition is imposed ballistically; it is therefore possible to obtain either spherical samples by allowing solidification to take place in flight, or splats by allowing the sample material while still in undercooled liquid form to impact a stationary quench plate.

Collings, E. W.↗
NASA NTRS2003

Cluster electric current density measurements within a magnetic flux rope in the plasma sheet

On August 22, 2001 all 4 Cluster spacecraft nearly simultaneously penetrated a magnetic flux rope in the tail. The flux rope encounter took place in the central plasma sheet, Beta(sub i) approx. 1-2, near the leading edge of a bursty bulk flow. The "time-of-flight" of the flux rope across the 4 spacecraft yielded V(sub x) approx. 700 km/s and a diameter of approx.1 R(sub e). The speed at which the flux rope moved over the spacecraft is in close agreement with the Cluster plasma measurements. The magnetic field profiles measured at each spacecraft were first modeled separately using the Lepping-Burlaga force-free flux rope model. The results indicated that the center of the flux rope passed northward (above) s/c 3, but southward (below) of s/c 1, 2 and 4. The peak electric currents along the central axis of the flux rope predicted by these single-s/c models were approx.15-19 nA/sq m. The 4-spacecraft Cluster magnetic field measurements provide a second means to determine the electric current density without any assumption regarding flux rope structure. The current profile determined using the curlometer technique was qualitatively similar to those determined by modeling the individual spacecraft magnetic field observations and yielded a peak current density of 17 nA/m2 near the central axis of the rope. However, the curlometer results also showed that the flux rope was not force-free with the component of the current density perpendicular to the magnetic field exceeding the parallel component over the forward half of the rope, perhaps due to the pressure gradients generated by the collision of the BBF with the inner magnetosphere. Hence, while the single-spacecraft models are very successful in fitting flux rope magnetic field and current variations, they do not provide a stringent test of the force-free condition.

Slavin, J. A.↗
DOE OSTI2023

Relationship between magnetoresistance behavior and magnetic states in intercalated compounds Fe x TiS 2

Here, temperature and field-dependent neutron powder diffraction (NPD) measurements have been performed to reveal the nature of the unusual evolution of the magnetoresistance behavior with increasing Fe content in the intercalated compounds Fe x TiS 2 (with x=0.25,0.33,0.50,0.55) synthesized by solid-phase reaction method with prolonged homogenization heat treatment. As derived from neutron diffraction measurements, both the Fe 0.25 TiS 2 and the Fe 0.50 TiS 2 compound exhibit an antiferromagnetic (AFM) order below their respective Néel temperatures T N ≈52 K and T N ≈140K, which results in the presence of a large magnetoresistance accompanying the field-induced phase transition from AFM to the ferromagnetic (FM) state. At low temperatures, this AFM-FM transition is irreversible, confirmed by the irreversibility of changes in the NPD patterns and the presence of remnant magnetoresistance. In contrast, Fe 0.33 TiS 2 shows short-range magnetic order at T f ≈44 K due to a triangular network of intercalated Fe atoms and frustrations of exchange interactions with a field-induced FM alignment of Fe magnetic moments in an applied magnetic field as revealed by NPD measurements. The field-induced transformations of the cluster glass magnetic state in this compound lead to a significant decrease in electrical resistivity. According to NPD data, a reduced impact of an external magnetic field on the electrical resistivity of the compound Fe 0.55 TiS 2 can be ascribed to the presence of ferromagnetic or ferrimagnetic order in compounds with the Fe concentrations above x=0.50. The results obtained indicate that the distribution of the Fe atoms, along with their concentration in Fe x TiS 2 layered compounds, plays a decisive role in the formation of the magnetic state and the behavior of the magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding the Existence of a Na 2 Dimer in a High-Spin State

The recent observation of a high-spin Na 2 dimer formed on the surface of liquid helium nanodroplets raises some fundamental questions, as the ground state of Na 2 is known to have zero spin. Is it protected against spontaneous dissociation? What is its binding energy and interatomic distance? Is it stable at a higher temperature? Using calculations based on density functional theory (with and without long-range interaction) and coupled cluster methods, CCSD(T), we show that the bonding in the high-spin Na 2 dimer is governed by van der Waals interaction with binding energy (bond length) varying between −0.030 eV (5.108 Å) and −0.192 eV (4.231 Å), depending on the computational method used. Thus, the experimental method used by Kresin and coworkers can be very useful to study larger metastable high-spin clusters such as Li 4 which was predicted in 1985 to have a tetrahedral structure carrying a magnetic moment of 2 μ B , while its ground state is planar and nonmagnetic.

Basis sets↗
DOE OSTI2023

Generation of Near-Equipartition Magnetic Fields in Turbulent Collisionless Plasmas

The mechanisms that generate “seed” magnetic fields in our Universe and that amplify them throughout cosmic time remain poorly understood. By means of fully kinetic particle-in-cell simulations of turbulent, initially unmagnetized plasmas, here we study the genesis of magnetic fields via the Weibel instability and follow their dynamo growth up to near-equipartition levels. In the kinematic stage of the dynamo, we find that the rms magnetic field strength grows exponentially with rate γ B ≃0.4⁢u rms /L, where L/2⁢π is the driving scale and u rms is the rms turbulent velocity. In the saturated stage, the magnetic field energy reaches about half of the turbulent kinetic energy. Here, magnetic field growth is balanced by dissipation via reconnection, as revealed by the appearance of plasmoid chains. At saturation, the integral-scale wave number of the magnetic spectrum approaches k int ≃12⁢π/L. Our results show that turbulence—induced by, e.g., the gravitational buildup of galaxies and galaxy clusters—can magnetize collisionless plasmas with large-scale near-equipartition fields.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Vortex attraction and the formation of sunspots

A downdraft vortex ring in a stratified atmosphere exhibits universal attraction for nearby vertical magnetic flux bundles. It is speculated that the magnetic fields emerging through the surface of the sun are individually encircled by one or more subsurface vortex rings, providing an important part of the observed clustering of magnetic fibrils to form pores and sunspots.

Parker, E. N.↗