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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effect of atom substitutions on the magnetic properties in Ce 2 Fe 17 : Toward permanent magnet applications

Due to the rapidly developing technologies and huge market demand, there has been increasing interest internationally in exploring permanent magnet formulations in addition to the well-known Nd 2 Fe 14 B and SmCo 5 /Sm 2 Co 17 . Given Fe's low materials cost and generally high magnetization, Fe-rich rare earth binaries such as Ce 2 Fe 17 comprise a rich “hunting ground” for such new materials. While this compound suffers from a low ordering point and is a heli magnet, these difficulties are easily remedied by the substitution of appropriate amounts of cobalt for Fe, with room-temperature saturation magnetization as high as 1.5 T. In this work, we try to switch the all-important magnetic anisotropy from planar to uniaxial behavior in Ce 2 Fe 17 via 18 h - and 6 c -type atom substitutions with Si, Ir, and numerous other atoms. The uniaxial magnetocrystalline anisotropy is successfully achieved in the 6 c -site-substituted Ce 2 Fe 15 Ir 2 systems, along with large magnetization. We find that iridium substitution, in particular, induces a substantial uniaxial anisotropy of 11.25 MJ/m 3 , which is comparable to most of the current rare earth permanent magnets. Although the iridium substitution is costly, the finding of Ir-triggered uniaxial magnetic anisotropy indicates the potential of Ce–Fe-based alloys for permanent magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and magnetic transitions in the planar antiferromagnet Ba 4 Ir 3 O 10

We report the structural and magnetic ground state properties of the monoclinic compound barium iridium oxide Ba 4 Ir 3 O 10 using a combination of resonant x-ray scattering, magnetometry, and thermodynamic techniques. Magnetic susceptibility exhibits a pronounced antiferromagnetic transition at T N ≈ 25 K, a weaker anomaly at T S ≈ 142 K, and strong magnetic anisotropy at all temperatures. Resonant elastic x-ray scattering experiments reveal a second order structural phase transition at T S and a magnetic transition at T N . Both structural and magnetic superlattice peaks are observed at L = half integer values. The magnetization anomaly at T S implies the presence of magnetoelastic coupling, which conceivably facilitates the symmetry lowering. Mean field critical scattering is observed above T S . The magnetic structure of the antiferromagnetic ground state is discussed based on the measured magnetic superlattice peak intensity. Furthermore, our study not only presents essential information for understanding the intertwined structural and magnetic properties in Ba 4 Ir 3 O 10 but also highlights the necessary ingredients for exploring novel ground states with octahedra trimers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electronic and vibrational properties of bulk Cr 2 Ge 2 Te 6 from first-principles calculations

Here we use density functional theory based ab initio calculations to investigate the structural, vibrational, magnetic, and electronic properties of the layered ferromagnet Cr 2 Ge 2 Te 6 (CGT) that has attracted attention for potential spintronic applications. We optimize the structure for a fixed c/a ratio. Our results are in excellent agreement with experimental data on structure, phonons, and electronic properties. The use of van der Waals interactions and relativistic spin-orbit coupling yields accurate lattice constants and interlayer distances. Simultaneously, the adopted theoretical methods lead to a rigorous description of the vibrational normal modes, as well as the valence bands, that are in excellent agreement with Raman spectroscopy and angle-resolved photoemission spectroscopy spectra, respectively. The magnetic moment is slightly overestimated, and the magnetic anisotropy has the correct sign but is greater in magnitude than that in experiment. We find that inclusion of the on-site Coulomb repulsion on Cr−3d orbitals worsens agreement with experiment, in contrast to previous studies. Our results provide a path toward ab initio analysis of magnetic heterostructures based on CGT.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Cold dark matter and degree-scale cosmic microwave background anisotropy statistics after COBE

We conduct a Monte Carlo simulation of the cosmic microwave background (CMB) anisotropy in the UCSB South Pole 1991 degree-scale experiment. We examine cold dark matter cosmology with large-scale structure seeded by the Harrison-Zel'dovich hierarchy of Gaussian-distributed primordial inhomogeneities normalized to the COBE-DMR measurement of large-angle CMB anisotropy. We find it statistically implausible (in the sense of low cumulative probability F lower than 5 percent, of not measuring a cosmological delta-T/T signal) that the degree-scale cosmological CMB anisotropy predicted in such models could have escaped a detection at the level of sensitivity achieved in the South Pole 1991 experiment.

Gorski, Krzysztof M.↗
NASA NTRS1983

The (an)isotropy of the X-ray sky

An assessment is made of the extent to which the study of the isotropy of the X-ray sky has contributed to the present understanding of the structure of the universe at moderate redshifts. It is, of course, the anisotropic character of the sky flux that is valuable in this context. Although it is not currently possible to undertake measurements with the precision and small solid angles that are typically achieved in the microwave range, the comparatively crude limits from the X-ray fluctuations place limits on the largest scale structure of the universe. After indicating the nature of measurements made, with the HEAO 1 A-2 experiment, of the X-ray sky and its anisotropies, it is shown how these place limits on the origin of the X-ray sky and on any large scale structure of the universe.

Shafer, R. A.↗
DOE OSTI2025

Aligning the Induced Anisotropy of Isotropic Nanoparticles with Liquid Crystals

Thermotropic liquid crystals (LCs) present opportunities for synergistic interactions with ligand-functionalized nanoparticles (NPs). Understanding the dynamics and structures of ligand-coated NPs in an anisotropic LC environment allows for better design and control of versatile LC-NP hybrid materials. Here, simulations and experiments yield direct evidence that cyanobiphenyl LCs induce anisotropy in the biphenylalkyl ligand shells of spherical NPs. The ellipsoidal NP aligns with the LC director. Magnetic fields can dictate the directional ordering of mesogens and consequently allow control of the orientation of the nonmagnetic NPs. Further, controlling the alignment and deformation advances the design and engineering of these hybrid nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Anisotropy and shear-velocity heterogeneities in the upper mantle

Long-period surface waves are used to map lateral heterogeneities of velocity and anisotropy in the upper mantle. The dispersion curves are expanded in spherical harmonics up to degree 6 and inverted to find the depth structure. The data are corrected for the effect of surface layers and both Love and Rayleigh waves are used. Shear wave velocity and shear polarization anisotropy can be resolved down to a depth of about 450 km. The shear wave velocity distribution to 200 km depth correlates with surface tectonics, except in a few anomalous regions. Below that depth the correlation vanishes. Cold subducted material shows up weakly at 350 km as fast S-wave anomalies. In the transition region a large scale pattern appears with fast mantle in the South-Atlantic. S-anisotropy at 200 km can resolve uprising or downwelling currents under some ridges and subduction zones. The Pacific shows a NW-SE fabric.

Nataf, H.-C.↗
DOE OSTI2026

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of charge-density-wave pattern on the superconducting gap in Vanadium-based kagome superconductors

Kagome metals AV 3 Sb 5 (A = K, Rb, Cs) provide a compelling platform to explore the interplay between superconductivity (SC) and charge-density-wave (CDW) orders. While distinct CDW orders have been identified in K/RbV 3 Sb 5 versus CsV 3 Sb 5 , their influence on the SC order parameter remains unresolved. Here, we investigate low-energy quasiparticle excitations in AV 3 Sb 5 , uncovering a striking difference in SC gap anisotropy: K/RbV 3 Sb 5 exhibit fully gapped, nearly isotropic s-wave states, in contrast to the strongly anisotropic SC gap in CsV 3 Sb 5 . Impurity scattering introduced via electron irradiation in K/RbV 3 Sb 5 has a minimal impact on low-energy excitations, and it induces an increase in the SC transition temperature T c , consistent with more isotropic s-wave SC competing with CDW order. Our theoretical analysis attributes the observed SC gap anisotropy differences to distinct CDW modulation patterns: the star-of-David structure unique to CsV 3 Sb 5 preserves van Hove singularities near the Fermi level, promoting anisotropic s-wave SC with enhanced T c via bond-order fluctuations. These findings establish a systematic framework for understanding the interplay between SC and CDW orders in AV 3 Sb 5 , driven by electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Roles of non-axisymmetric perturbations in free drift vertical displacement events on EAST

Abstract The safe operation of most tokamaks, especially the large ones, relies on the feedback control of vertical displacement events (VDEs). However, most of these feedback control systems are based on axisymmetric VDE models. In this study, we use NIMROD simulations to study the role of non-axisymmetric perturbations in free drift vertical displacement events on EAST. The high- n modes in the non-axisymmetric VDE grow first, which drives the formation of high- n magnetic island chains. Subsequently, the magnetic island chains grow and overlap with each other, leading to the destruction of the magnetic flux surface, which induces a minor disruption and accelerates the start of the following major disruption. The magnetic island and the stochastic magnetic field allow the toroidally non-axisymmetric poloidal plasma current to jet towards the hoop force direction, forming finger-like and filamentary structures. Such a plasma current non-axisymmetry strongly depends on the anisotropy in the thermal transport coefficients.

Physics↗
DOE OSTI2021

Nature of the ferromagnetic-antiferromagnetic transition in Y 1- x La x TiO 3

In this work, we explore the magnetically ordered ground state of the isovalently substituted Mott insulator Y 1- x La x TiO 3 for x≤ 0.3 via single-crystal growth, magnetometry, neutron diffraction, x-ray magnetic circular dichroism, muon spin rotation, and small-angle neutron scattering (SANS). We find that the decrease in the magnetic transition temperature on approaching the ferromagnetic-antiferromagnetic phase boundary at the La concentration xc ≈ 0.3 is accompanied by a strong suppression of both bulk and local ordered magnetic moments, along with a volume wise separation into magnetically ordered and paramagnetic regions. The thermal phase transition does not show conventional second-order behavior since neither a clear signature of dynamic critical behavior nor a power-law divergence of the magnetic correlation length is found for the studied substitution range; this finding becomes increasingly obvious with increasing La substitution. We find no evidence for a spin-glass phase. Finally, from SANS and magnetometry measurements, we discern a crossover from easy-axis to easy-plane magnetocrystalline anisotropy with increasing La substitution. These results indicate complex changes in magnetic structure upon approaching the phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Static and dynamical properties of the spin-$\frac{5}{2}$ nearly ideal triangular lattice antiferromagnet $\mathrm{Ba_3}$ $\mathrm{MnSb_2}$ $\mathrm{O_9}$

Here, we study the ground state and spin excitations in Ba 3 MnSb 2 O 9 , an easy-plane S = 5/2 triangular lattice antiferromagnet. By combining single-crystal neutron scattering, electric spin resonance (ESR), and spin wave calculations, we determine the frustrated quasi-two-dimensional spin Hamiltonian parameters describing the material. While the material has a slight monoclinic structural distortion, which could allow for isosceles-triangular exchanges and biaxial anisotropy by symmetry, we observe no deviation from the behavior expected for spin waves in the in-plane $120$° state. Even the easy-plane anisotropy is so small that it can only be detected by ESR in our study. In conjunction with the quasi-two-dimensionality, our study establishes that Ba 3 MnSb 2 O 9 is a nearly ideal triangular lattice antiferromagnet with the quasiclassical spin S = 5/2, which suggests that it has the potential for an experimental study of Z- or Z 2 -vortex excitations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

The Great Wall in the CfA survey - Its origin and imprint on the microwave background radiation

The paper models the evolution of the Great Wall (GW) after recombination and the influence of its time-dependent gravitational potential on the MBR. It is shown that within the framework of the Zel'dovich approximation the (pre)GW region can be treated as an ellipsoid. The GW is approximated as an oblate ellipsoid that started at recombination with an almost spherical shape, but with initial density contrast, delta-i, much smaller than it had to be in the spherical model in order to reach the observed density contrast of beta-f of 5. The resultant delta-i is compatible with the rms value of delta-rho/rho on the GW scale at recombination for models with the n less than 0 power spectrum of the primordial density field. It is shown that the time-dependent potential of the GW will induce a detectable fluctuation in MBR. The possibility of similar structures located at higher redshifts producing measurable and perhaps dominant statistical MBR anisotropies by this effect is also discussed.

Atrio-Barandela, F.↗
NASA NTRS2011

First Lunar Wake Passage of ARTEMIS: Discrimination of Wake Effects and Solar Wind Fluctuations by 3D Hybrid Simulations

The spacecraft P1 of the new ARTEMIS (Acceleration, Reconnection, Turbulence, and Electrodynamics of the Moon's Interaction with the Sun) mission passed the lunar wake for the first time on February 13, 2010. We present magnetic field and plasma data of this event and results of 3D hybrid simulations. As the solar wind magnetic field was highly dynamic during the passage, a simulation with stationary solar wind input cannot distinguish whether distortions were caused by these solar wind variations or by the lunar wake; therefore, a dynamic real-time simulation of the flyby has been performed. The input values of this simulation are taken from NASA OMNI data and adapted to the P1 data, resulting in a good agreement between simulation and measurements. Combined with the stationary simulation showing non-transient lunar wake structures, a separation of solar wind and wake effects is achieved. An anisotropy in the magnitude of the plasma bulk flow velocity caused by a non-vanishing magnetic field component parallel to the solar wind flow and perturbations created by counterstreaming ions in the lunar wake are observed in data and simulations. The simulations help to interpret the data granting us the opportunity to examine the entire lunar plasma environment and, thus, extending the possibilities of measurements alone: A comparison of a simulation cross section to theoretical predictions of MHD wave propagation shows that all three basic MHD modes are present in the lunar wake and that their expansion governs the lunar wake refilling process.

Wiehle, S.↗
DOE OSTI2022

Physical Models from Physical Templates Using Biocompatible Liquid Crystal Elastomers as Morphologically Programmable Inks For 3D Printing

Advanced manufacturing has received considerable attention as a tool for the fabrication of cell scaffolds however, finding ideal biocompatible and biodegradable materials that fit the correct parameters for 3D printing and guide cells to align remain a challenge. Herein, a photocrosslinkable smectic-A (Sm-A) liquid crystal elastomer (LCE) designed for 3D printing is presented, that promotes cell proliferation but most importantly induces cell anisotropy. The LCE-based bio-ink allows the 3D duplication of a highly complex brain structure generated from an animal model. Vascular tissue models are generated from fluorescently stained mouse tissue spatially imaged using confocal microscopy and subsequently processed to create a digital 3D model suitable for printing. The 3D structure is reproduced using a Digital Light Processing (DLP) stereolithography (SLA) desktop 3D printer. Synchrotron Small-Angle X-ray Diffraction (SAXD) data reveal a strong alignment of the LCE layering within the struts of the printed 3D scaffold. The resultant anisotropy of the LCE struts is then shown to direct cell growth. This study offers a simple approach to produce model tissues built within hours that promote cellular alignment.

3D cell culture↗
DOE OSTI2024

Designing multicomponent hydrides with potential high T c superconductivity

While hydrogen-rich materials have been demonstrated to exhibit high T c superconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm$\overline{3}$ m RH 3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH 11 X 3 Y] is based on a Pm$\overline{3}$m structure showing moderately high T c , where the T c estimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH 11 ) 2 X 6 YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing T c . The third class [(R 1 H 11 )(R 2 H 11 )X 6 YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both T c and the structural stability of complex hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments [plus supplemental information]

Here, we present an experimentally parametrized molecular dynamics study of single-molecule and collective orientational relaxation in neat benzonitrile through the analysis of the reorientational anisotropy and polarizability anisotropy time-correlation function (PA-TCF). The simulations show that the PA-TCF is dominated by collective reorientation after 20 ps. Collective reorientation is found to be slower than single-molecule reorientation by a factor of 1.67, consistent with recent experiments. The simulations provide direct evidence of local antiparallel benzonitrile configurations. These structures, which have been the center of some debate, are responsible for the slower rate of collective vs. single-molecule reorientation in the liquid. Further structural analysis indicates that significant Coulombic interactions between the nitrile group and hydrogen atoms on adjacent molecules play a role in the formation of the antiparallel structures. The single-molecule dynamics reflected in the anisotropy are complex and consist of a ballistic regime, restricted angular diffusion, and spatially anisotropic free diffusion. The principal components of the rotational diffusion tensor are independently obtained and shown to reproduce the free diffusion regime of the anisotropy for each principal axis according to the predictions of a previous theory.

14 SOLAR ENERGY↗
DOE OSTI2020

The relation between lignin sequence and its 3D structure

Background: Lignin, the second most abundant biopolymer on earth, plays a major structural role in plants, conferring mechanical strength and regulating water conduction. Understanding the three-dimensional structure of lignin is important for fundamental reasons as well as engineering plants towards lignin valorization. Lignin lacks a specific primary sequence, making its average chemical composition the focus of most recent studies. However, it remains unclear whether the 3D structure of lignin molecules depends on their sequence. Methods: In this work, we performed all-atom molecular dynamics simulation of three S/G-lignin molecules with the same average composition but different sequence. Results: A detailed statistical analysis of the radius of gyration and relative shape anisotropy reveals that the lignin sequence has no statistically significant effect on the global three-dimensional structure. We found however, that homopolymers of C-lignin with the same molecular weight have smaller radii of gyration than S/G-lignin. We attribute this to lower hydroxyl content of C-lignin, which makes it more compact and rigid. Conclusions: The 3D structure of lignin is influenced by the overall content of monomeric units and interunit linkages and not by its precise primary sequence. General Significance: Lignin is assumed to not have a well-defined primary structure. The results presented here demonstrate there are no significant differences in the global 3D structure of lignin molecules with the same average composition but different primary sequence.

59 BASIC BIOLOGICAL SCIENCES↗