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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spin density wave and van Hove singularity in the kagome metal CeTi 3 Bi 4

Kagome metals with van Hove singularities near the Fermi level can host intriguing quantum phenomena such as chiral loop currents, electronic nematicity, and unconventional superconductivity. However, to our best knowledge, unconventional magnetic states driven by van Hove singularities–like spin-density waves–have not been observed experimentally in kagome metals. Here, we report the magnetic and electronic structure of the layered kagome metal CeTi 3 Bi 4 , where Ti kagome electronic structure interacts with a magnetic sublattice of Ce 3+ J eff = 1/2 moments. Neutron diffraction reveals an incommensurate spin-density wave ground state of the Ce 3+ moments, coexisting with commensurate antiferromagnetic order across most of the temperature-field phase diagram. The commensurate component is preferentially suppressed by thermal fluctuations and magnetic field, yielding a rich phase diagram involving an intermediate single-Q spin-density wave phase. First-principles calculations and angle-resolved photoemission spectroscopy identify van Hove singularities near the Fermi level, with the observed magnetic propagation vectors connecting their high density of states, strongly suggesting a van Hove singularity-assisted spin-density wave. These findings establish kagome metals LnTi 3 Bi 4 as a model platform where the characteristic electronic structure of the kagome lattice plays a pivotal role in magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Precursor of pair-density wave in doping Kitaev spin liquid on the honeycomb lattice

Abstract We study the effects of doping the Kitaev model on the honeycomb lattice where the spins interact via the bond-directional interaction J K , which is known to have a quantum spin liquid as its exact ground state. The effect of hole doping is studied within the t - J K model on a three-leg cylinder using density-matrix renormalization group. Upon light doping, we find that the ground state of the system has a dominant quasi-long-range charge-density-wave correlations but short-range single-particle correlations. In the pairing channel, the even-parity superconducting correlation is dominant with d -wave-like symmetry, which oscillates in sign as a function of separation with a period equal to that of the spin-density wave and two times the charge-density wave. Although these correlations fall rapidly (possibly exponentially) at long distances, this is never-the-less the example where a pair-density wave is the leading instability in the pairing channel on the honeycomb lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Cryo2StructData: A Large Labeled Cryo-EM Density Map Dataset for AI-based Modeling of Protein Structures

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new era of structural biology, enabling the routine determination of large biological molecules and their complexes at atomic resolution. The high-resolution structures of biological macromolecules and their complexes significantly expedite biomedical research and drug discovery. However, automatically and accurately building atomic models from high-resolution cryo-EM density maps is still time-consuming and challenging when template-based models are unavailable. Artificial intelligence (AI) methods such as deep learning trained on limited amount of labeled cryo-EM density maps generate inaccurate atomic models. To address this issue, we created a dataset called Cryo2StructData consisting of 7,600 preprocessed cryo-EM density maps whose voxels are labelled according to their corresponding known atomic structures for training and testing AI methods to build atomic models from cryo-EM density maps. Cryo2StructData is larger than existing, publicly available datasets for training AI methods to build atomic protein structures from cryo-EM density maps. We trained and tested deep learning models on Cryo2StructData to validate its quality showing that it is ready for being used to train and test AI methods for building atomic models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Universal scaling laws and density slopes for dark matter haloes

Smalls scale challenges suggest some missing pieces in our current understanding of dark matter. In this work, a cascade theory for dark matter is proposed to provide extra insights, similar to the cascade phenomenon in hydrodynamic turbulence. The kinetic energy is cascaded in dark matter from small to large scales involves a constant rate $ε_u$ (≈–4.6×10 –7 m 2 / s 3 ). Confirmed by N-body simulations, the energy cascade leads to a two-thirds law for kinetic energy $v^2_r$ on scale $\textit{r}$ such that $v^2_r∝(ε_ur)^{2/3}$. Equivalently, a four-thirds law can be established for mean halo density $ρ_s$ enclosed in the scale radius $r_s$ such that $ρ_s ∝ε^{2/3}_uG^{–1}r^{–4/3}_s$, which was confirmed by galaxy rotation curves. Critical properties of dark matter might be obtained by identifying key constants on relevant scales. First, the largest halo scale $r_l$ can be determined by $–u^3_0/ε_u$, where u0 is the velocity dispersion. Second, the smallest scale rη is dependent on the nature of dark matter. For collisionless dark matter, $r_η∝(–Gℏ/ε_u)^{1/3}$ ≈ 10 –13 m , where ℏ is the Planck constant. An uncertainty principle for momentum and acceleration fluctuations is also postulated. For self-interacting dark matter, $r_η∝ε^2_uG^{–3}(σ/m)^3$, where σ/m is the cross-section of interaction. On halo scale, the energy cascade leads to an asymptotic density slope γ = –4/3 for fully virialized haloes with a vanishing radial flow, which might explain the nearly universal halo density. Based on the continuity equation, halo density is analytically shown to be closely dependent on the radial flow and mass accretion, such that simulated haloes can have different limiting slopes. A modified Einasto density profile is proposed accordingly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Charge density waves and the effects of uniaxial strain on the electronic structure of 2H-NbSe 2

Interplay of superconductivity and density wave orders has been at the forefront of research of correlated electronic phases for a long time. 2H-NbSe 2 is considered to be a prototype system for studying this interplay, where the balance between the two orders was proven to be sensitive to band filling and pressure. However, the origin of charge density wave in this material is still unresolved. Here, by using angle-resolved photoemission spectroscopy, we revisit the charge density wave order and study the effects of uniaxial strain on the electronic structure of 2H-NbSe 2 . Our results indicate previously undetected signatures of charge density waves on the Fermi surface. The application of small amount of uniaxial strain induces substantial changes in the electronic structure and lowers its symmetry. This, and the altered lattice should affect both the charge density wave phase and superconductivity and should be observable in the macroscopic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules

All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby varying charge density) and varying grafting density. Variation in the PE charge density (or degree of ionization) and grafting density leads to massive changes of the properties of the PE molecules (quantified by the changes in the height and the mobility of the PE brushes) as well as the local arrangement and distribution of the brush-supported counterions and water molecules within the brushes. The effect on the counterions is manifested by the corresponding variation of the counterion mobility, counterion concentration, extent of counterion binding to the charged site of the PE brushes, water-in-salt-like structure formation, and counterion-water–oxygen radial distribution function within the PE brushes. On the other hand, the effect on water molecules is manifested by the corresponding variation of water–oxygen–water–oxygen RDF, local water density, water–water and water–PE functional group hydrogen bond networks, static dielectric constant of water molecules, orientational tetrahedral order parameter, and water mobility. Enforcing such varying degree of ionization of weak polyelectrolytes is possible by changing the pH of the surrounding medium. Thus, our results provide insights into the changes in microstructure (at the atomistic level) of weak polyionic brushes at varying pH. Finally, we anticipate that this knowledge will prove to be vital for the efficient design of several nano-scale systems employing PE brushes such as nanomechanical gates, current rectifiers, etc.

42 ENGINEERING↗
DOE OSTI2024

Enhanced power density in zero-vacuum-gap thermophotovoltaic devices

Thermophotovoltaic (TPV) devices, which convert infrared thermal radiation from a hot emitter into electricity, hold great promise for applications in energy storage and waste heat recovery. While recent advancements have developed TPV devices with high efficiency, much less attention has been focused on improving the power density. Current TPV methods face challenges in significantly boosting the power density using emitters at very high temperatures (>2000 °C) or using complex, costly architectures such as near-field TPV. Here, we present the first experimental demonstration of a novel far-field TPV concept called “zero-vacuum-gap TPV” that eliminates the vacuum or gas-filled gap in conventional designs. By incorporating a high-index, infrared-transparent, and thermally insulating fused quartz spacer, we achieved a two-fold increase in power density compared to the far-field counterpart under identical conditions. Notably, in our experiment, the zero-vacuum-gap far-field design transforms a less-optimized, low-power-density far-field device into one with one of the highest power densities reported at moderate temperatures (700–1100 °C). Moreover, our measurements using a graphite emitter surpass the blackbody limit for gap-integrated far-field devices and match the performance of near-field TPV devices with an ultrathin 200-nm gap. Our findings suggest that zero-vacuum-gap TPV offers potential for cost-effective, scalable manufacturing using current technologies. Additionally, our modelling predicts that further power enhancements over one order of magnitude are possible with other spacer materials.

14 SOLAR ENERGY↗
DOE OSTI2024

Delocalization error poisons the density-functional many-body expansion

The many-body expansion is a fragment-based approach to large-scale quantum chemistry that partitions a single monolithic calculation into manageable subsystems. This technique is increasingly being used as a basis for fitting classical force fields to electronic structure data, especially for water and aqueous ions, and for machine learning. Here, we show that the many-body expansion based on semilocal density functional theory affords wild oscillations and runaway error accumulation for ion–water interactions, typified by F − (H 2 O) N with N ≳ 15. We attribute these oscillations to self-interaction error in the density-functional approximation. The effect is minor or negligible in small water clusters, explaining why it has not been noticed previously, but grows to catastrophic proportion in clusters that are only moderately larger. This behavior can be counteracted with hybrid functionals but only if the fraction of exact exchange is ≳50%, whereas modern meta-generalized gradient approximations including ωB97X-V, SCAN, and SCAN0 are insufficient to eliminate divergent behavior. Other mitigation strategies including counterpoise correction, density correction (i.e., exchange–correlation functionals evaluated atop Hartree–Fock densities), and dielectric continuum boundary conditions do little to curtail the problematic oscillations. In contrast, energy-based screening to cull unimportant subsystems can successfully forestall divergent behavior. These results suggest that extreme caution is warranted when the many-body expansion is combined with density functional theory.

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

How galaxies populate halos in extreme density environments: An analysis of the halo occupation distribution in SDSS

Recent works have shown that the properties of galaxy populations in simulated dark matter halos vary with large-scale environments. These results suggest a variation in the halo occupation distribution (HOD) in extreme density environments since the dynamical and astrophysical conditions prevailing in these regions may significantly affect the formation and evolution of their halos and residing galaxies, influencing the mean number of satellite galaxies. To analyse these effects, we identify cosmic voids and future virialised structures (FVS) in the Sloan Digital Sky Server Data Release 12 (SDSS-DR12) and estimate the HOD within these super-structures using group catalogues as dark matter halo proxies. Our goal is to use observational galaxy data to characterise the HOD within cosmic voids and FVS, explore the different properties of these galaxies populations and compare them with the general results outside these super-structures. We use a publicly available observational galaxy catalogue with information on redshifts, positions, magnitudes and other astrophysical features to build a volume complete galaxy sample and identify cosmic voids and FVS. Using a publicly available galaxy group catalogue as a proxy to dark matter halos, we compute the HOD within both types of super-structures for different absolute magnitude thresholds. We also study the dependence on the results on the main void and FVS properties, density and volume. We also analysed the main characteristics of the stellar content of galaxies inside these extreme-density regions such as the mean stellar age and the galaxy light concentration index. In all cases, we compare the results with those derived from the Field sample, defined by objects outside both types of environments. Inside cosmic voids, we find a strong decrease in HOD concerning the Field results. In the most extreme cases, the mean number of satellites fall to ~ 50%. Inside FVS, the HOD shows a significant increase to the Field, with a ~ 40% excess in the mean number of satellites. These results are present for the different galaxy luminosity ranges explored. In both environments, the differences with respect to the Field increases for the extreme values of the density environments. However, we obtain no signs of variations related to intrinsic characteristics of the super-structures, indicating that the effects depend mainly on the density of the large-scale environment. In addition, we find that the cumulative distribution of the mean age of stars of the central galaxy also varies in the different regions, this suggests that the history of the formation of the dark matter halos may be different. Finally, we explore the HOD for the 25% youngest (oldest) galaxies, based on the mean age of their stars. We find that for the low-mass groups the youngest galaxies are only present inside voids and are generally central galaxies. On the other hand, for the high-mass groups the FVS environments show the same increase in the HOD concerning the Field as previously mentioned. We find that cosmic voids lack a significant fraction of galaxies with the oldest stellar population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Energy window stochastic density functional theory

We report that linear scaling density functional theory is important for understanding electronic structure properties of nanometer scale systems. Recently developed stochastic density functional theory can achieve linear or even sublinear scaling for various electronic properties without relying on the sparsity of the density matrix. The basic idea relies on projecting stochastic orbitals onto the occupied space by expanding the Fermi-Dirac operator and repeating this for N χ stochastic orbitals. Often, a large number of stochastic orbitals are required to reduce the statistical fluctuations (which scale as N$-1/2\atop{χ}$) below a tolerable threshold. In this work, we introduce a new stochastic density functional theory that can efficiently reduce the statistical fluctuations for certain observable and can also be integrated with an embedded fragmentation scheme. The approach is based on dividing the occupied space into energy windows and projecting the stochastic orbitals with a single expansion onto all windows simultaneously. This allows for a significant reduction of the noise as illustrated for bulk silicon with a large supercell. Finally, we also provide theoretical analysis to rationalize why the noise can be reduced only for a certain class of ground state properties, such as the forces and electron density.

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

The effect of areal density asymmetries on scattered neutron spectra in ICF implosions

Scattered neutron spectroscopy is a diagnostic technique commonly used to measure areal density in inertial confinement fusion experiments. Deleterious areal density asymmetries modify the shape of the scattered neutron spectrum. In this work, a novel analysis is developed, which can be used to fit the shape change. This will allow experimental scattered neutron spectroscopy to directly infer the amplitude and mode of the areal density asymmetries, with little sensitivity to confounding factors that affect other diagnostics for areal density. The model is tested on spectra produced by a neutron transport calculation with both isotropic and anisotropic primary fusion neutron sources. Multiple lines of sight are required to infer the areal density distribution over the whole sphere—we investigate the error propagation and optimal detector arrangement associated with the inference of mode 1 asymmetries.

Crilly, A. J. (ORCID:0000000204299332)↗
DOE OSTI2021

Impact of areal-density asymmetries on the loss of confinement and ignition threshold in inertial confinement fusion capsules

In inertial confinement fusion implosion experiments, variations in the shell areal density reduce the shell’s inertia to confine the core pressure. Distorted capsules with large areal-density modulations decompress faster than uniform capsules in the disassembly phase. A simple 3-D analytic hot-spot model is derived to include the effects of low-mode areal-density modulations in the ignition criterion. The generalized 3-D ignition criterion for low modes is shown to depend on both the harmonic mean and the arithmetic mean of the areal density. Here, the “thin spots” in the shell are shown to dominate the loss of confinement as reflected by the harmonic mean definition of areal densities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Ponderomotive force driven density modifications parallel to B on the LAPD

The ponderomotive force has previously been identified as a possible driver of observed density modifications close to radio frequency actuators during operation. This nonlinear force redistributes density in regions of gradients in the magnitude of an oscillating electric field and describes the influence of the fast time scale RF wave dynamics on slow time scale plasma transport. Depletion of the saturation current (a proxy for the density) measured at the Large Plasma Device (LAPD) was 30–35% during ion cyclotron range of frequencies operation. A coupled 1D plasma transport and cold plasma frequency domain wave solver was developed to self-consistently describe ponderomotive effects and was used to compare with results obtained from the LAPD experiment. The scaled current density driver for the wave model yielded an RF B field in close agreement with two components of the experimental data. However, the 1D parallel model did not accurately reproduce the amplitude or spatial distribution observed in experimental measurements of By. Within the limitations of the 1D model, initial simulation results showed that the ponderomotive force depleted up to 8% for high power (1 MW) and around 1% for the experimental power of 120 kW. This could suggest that the ponderomotive force is not the main driver of density modification for the LAPD experiments presented in this paper. Higher fidelity tools of at least 2D will be required to give a more realistic description of the RF E fields and the effect of the ponderomotive force on the LAPD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Shock initiation of low density polymer bonded explosive LX-14: A study of two morphologies

A series of six shock initiation experiments have been carried out on low density LX-14 powder in order to simulate a shock insult on the heavily damage polymer bonded explosive, LX-14. Two distinct morphologies were studied (tap density molding powder and machined swarf), both at the same density of 0.942 g/cm 3 , or 50.1% theoretical maximum density. The purpose of these experiments was to provide data to help make an assessment of the effects that damage has on the material sensitivity to a planar shock. This was achieved primarily by providing shock sensitivity data in the form of a Pop plot, and also reactants equation of state data, which aids in the determination of input conditions for both the experiments performed in this work and also future experiments of this material type. The experiments were of a cut-back format, consisting of four sample heights on each shot and diagnosed with optical velocimetry. The experiments were carried out at the Technical Area 40 Chamber 9 gas gun facility at the Los Alamos National Laboratory, where the LX-14 targets were subjected to Al 6061 and Oxygen Free High Conductivity copper impactors launched to velocities up to 2.14 km/s. Time corrected reactive growth wave profiles are presented in this paper along with the derivation of the following Hugoniot parameters for this explosive, where the molding powder and machine swarf are represented by the following linear equations, respectively, U s = 1.64 (±0.64)u p + 2.25 (±0.49) and U s = 0.87 (±.0.60)u p + 4.08 (±0.49). The results show that the steady increase in shock sensitivity with increasing void fraction reaches an inflection point beyond which the shock sensitivity begins to decease. This inflection point lies between 65% and 50% of the theoretical maximum density of the LX-14. In both cases, the damaged LX-14 was not as sensitive as expected, with a relative shock sensitivity of the molding powder being less than the pressed LX-14, and the machined swarf having a shock sensitivity that is comparable to pressed LX-14.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Thermal activation of low-density Ga implanted in Ge

The nuclear spins of low-density implanted Ga atoms in Ge are interesting candidates for solid state-based qubits. To date, activation studies of implanted Ga in Ge have focused on high densities. Here, we extend activation studies into the low-density regime. We use spreading resistance profiling and secondary ion mass spectrometry to derive electrical activation of Ga ions implanted into Ge as a function of the rapid thermal anneal temperature and implant density. We show that for our implant conditions, the activation is best for anneal temperatures between 400 and 650 °C with a maximum activation of 69% at the highest fluence. Below 400 °C, remaining implant damage results in defects that act as superfluous carriers, and above 650 °C, surface roughening and loss of Ga ions are observed. The activation increased monotonically from 10% to 69% as the implant fluence increased from 6×1010 to 6×1012 cm−2. The results provide thermal anneal conditions to be used for initial studies of using low-density Ga atoms in Ge as nuclear spin qubits.

Foster, Natalie D. (ORCID:0000000235712054)↗
DOE OSTI2022

High-energy-density plasma in femtosecond-laser-irradiated nanowire-array targets for nuclear reactions

In this work, the high-energy-density plasmas (HEDP) evolved from joule-class-femtosecond-laser-irradiated nanowire-array (NWA) targets were numerically and experimentally studied. The results of particle-in-cell simulations indicate that ions accelerated in the sheath field around the surfaces of the nanowires are eventually confined in a plasma, contributing most to the high energy densities. The protons emitted from the front surfaces of the NWA targets provide rich information about the interactions that occur. We give the electron and ion energy densities for broad target parameter ranges. The ion energy densities from NWA targets were found to be an order of magnitude higher than those from planar targets, and the volume of the HEDP was several-fold greater. At optimal target parameters, 8% of the laser energy can be converted to confined protons, and this results in ion energy densities at the GJ/cm 3 level. In the experiments, the measured energy of the emitted protons reached 4 MeV, and the changes in energy with the NWA’s parameters were found to fit the simulation results well. Experimental measurements of neutrons from 2 H(d,n) 3 He fusion with a yield of (24 ± 18) × 10 6 /J from deuterated polyethylene NWA targets also confirmed these results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Two-dimensional spin systems in PECVD-grown diamond with tunable density and long coherence for enhanced quantum sensing and simulation

Systems of spins engineered with tunable density and reduced dimensionality enable a number of advancements in quantum sensing and simulation. Defects in diamond, such as nitrogen-vacancy (NV) centers and substitutional nitrogen (P1 centers), are particularly promising solid-state platforms to explore. However, the ability to controllably create coherent, two-dimensional spin systems and characterize their properties, such as density, depth confinement, and coherence, is an outstanding materials challenge. We present a refined approach to engineer dense (≳1 ppm ∙ nm), 2D nitrogen, and NV layers in diamond using delta-doping during plasma-enhanced chemical vapor deposition epitaxial growth. We employ both traditional materials techniques, e.g., secondary ion mass spectrometry, alongside NV spin decoherence-based measurements to characterize the density and dimensionality of the P1 and NV layers. We find P1 densities of 5–10 ppm ∙ nm, NV densities between 1 and 3.5 ppm ∙ nm tuned via electron irradiation dosage, and depth confinement of the spin layer down to 1.6 nm. We also observe high (up to 0.74) ratios of NV to P1 centers and reproducibly long NV coherence times, dominated by dipolar interactions with the engineered P1 and NV spin baths.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing local electron temperature and density inside a sheared flow stabilized Z-pinch using portable optical Thomson scattering

We report the first optical Thomson scattering measurements inside a high electron temperature (≳1 keV) and moderate electron density (mid 10 16 cm –3 ) plasma. This diagnostic has been built to provide critical plasma parameters, such as electron temperature and density, for Advanced Research Projects Agency-Energy-supported fusion-energy concepts. It uses an 8 J laser at 532 nm in 1.5 ns to measure the high frequency feature of the Thomson scattering profile at 17 locations along the probe axis. It is able to measure electron density from 5 × 10 17 cm –3 to several 10 19 cm –3 and electron temperatures from tens of eV to several keV. Here, in this paper, we describe the design, deployment, and analysis on the sheared flow stabilized Z-pinch machine at Zap Energy named FuZE. The probe beam is aimed at an axial distance of 20 cm from the central electrode and is timed within the temporal envelope of neutron emission. The high temperature and moderate density plasmas generated on FuZE lie in an unconventional regime for Thomson scattering as they are between tokamaks and laser-produced plasmas. We described the analysis considerations in this regime, show that the electron density was below 5 × 10 16 cm –3 at all times during these measurements, and present a sample shot where the inferred electron temperature varied from 167 ± 16 eV to 700 ± 85 eV over 1.6 cm.

47 OTHER INSTRUMENTATION↗