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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Temperature-induced hexagonal–orthorhombic phase transition in lutetium ferrite nanoparticles

The x-ray diffraction, Raman, and infrared spectroscopies and magnetic measurements were used to explore the correlated changes of the structure, lattice dynamics, and magnetic properties of the LuFeO3 nanoparticles, which appear in dependence on their sintering temperature. We revealed a gradual substitution of the hexagonal phase by the orthorhombic phase in the nanoparticles, with sintering temperature increasing from 700 to 1100 °C. The origin and stability of the hexagonal phase in the LuFeO3 nanoparticles are of the special interest, because the nanoparticles in the phase can be a room-temperature multiferroic with a weak ferromagnetic and pronounced structural and ferroelectric long-range ordering. The antiferromagnetic and nonpolar orthorhombic phase is more stable in the bulk LuFeO3. To define the ranges of the hexagonal phase stability, we determine the bulk and interface energy densities of different phases from the comparison of the Gibbs model with experimental results. Using effective parameters of the Gibbs model, we predict the influence of size effects and temperature on the structural and polar properties of the LuFeO3 nanoparticles. Analysis of the obtained results shows that the combination of the x-ray diffraction, Raman and infrared spectroscopies, magnetic measurements, and theoretical modeling of structural and polar properties allows us to establish the interplay between the phase composition, lattice dynamics, and multiferroic properties of the LuFeO3 nanoparticles prepared under different conditions.

Materials Science↗
DOE OSTI2015

X-ray Raman scattering study of MgSiO₃ glass at high pressure: Implication for triclustered MgSiO₃ melt in Earth's mantle

Silicate melts at the top of the transition zone and the core-mantle boundary have significant influences on the dynamics and properties of Earth's interior. MgSiO 3 -rich silicate melts were among the primary components of the magma ocean and thus played essential roles in the chemical differentiation of the early Earth. Diverse macroscopic properties of silicate melts in Earth's interior, such as density, viscosity, and crystal-melt partitioning, depend on their electronic and short-range local structures at high pressures and temperatures. Despite essential roles of silicate melts in many geophysical and geodynamic problems, little is known about their nature under the conditions of Earth's interior, including the densification mechanisms and the atomistic origins of the macroscopic properties at high pressures. Here, we have probed local electronic structures of MgSiO 3 glass (as a precursor to Mg-silicate melts), using high-pressure x-ray Raman spectroscopy up to 39 GPa, in which high-pressure oxygen K-edge features suggest the formation of tricluster oxygens (oxygen coordinated with three Si frameworks; [3] O) between 12 and 20 GPa. Our results indicate that the densification in MgSiO 3 melt is thus likely to be accompanied with the formation of triculster, in addition to a reduction in nonbridging oxygens. The pressure-induced increase in the fraction of oxygen triclusters >20 GPa would result in enhanced density, viscosity, and crystal-melt partitioning, and reduced element diffusivity in the MgSiO 3 melt toward deeper part of the Earth's lower mantle.

Lee, Sung Keun↗
DOE OSTI2024

Adaptive nonequilibrium design of actin-based metamaterials: Fundamental and practical limits of control

The adaptive and surprising emergent properties of biological materials self-assembled in far-from-equilibrium environments serve as an inspiration for efforts to design nanomaterials. In particular, controlling the conditions of self-assembly can modulate material properties, but there is no systematic understanding of either how to parameterize external control or how controllable a given material can be. Here, we demonstrate that branched actin networks can be encoded with metamaterial properties by dynamically controlling the applied force under which they grow and that the protocols can be selected using multi-task reinforcement learning. These actin networks have tunable responses over a large dynamic range depending on the chosen external protocol, providing a pathway to encoding “memory” within these structures. Interestingly, we obtain a bound that relates the dissipation rate and the rate of “encoding” that gives insight into the constraints on control—both physical and information theoretical. Taken together, these results emphasize the utility and necessity of nonequilibrium control for designing self-assembled nanostructures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Hα LINE PROFILE ASYMMETRIES AND THE CHROMOSPHERIC FLARE VELOCITY FIELD

The asymmetries observed in the line profiles of solar flares can provide important diagnostics of the properties and dynamics of the flaring atmosphere. In this paper the evolution of the Hα and Ca ii λ8542 lines are studied using high spatial, temporal, and spectral resolution ground-based observations of an M1.1 flare obtained with the Swedish 1 m Solar Telescope. The temporal evolution of the Hα line profiles from the flare kernel shows excess emission in the red wing (red asymmetry) before flare maximum and excess in the blue wing (blue asymmetry) after maximum. However, the Ca ii λ8542 line does not follow the same pattern, showing only a weak red asymmetry during the flare. RADYN simulations are used to synthesize spectral line profiles for the flaring atmosphere, and good agreement is found with the observations. We show that the red asymmetry observed in Hα is not necessarily associated with plasma downflows, and the blue asymmetry may not be related to plasma upflows. Indeed, we conclude that the steep velocity gradients in the flaring chromosphere modify the wavelength of the central reversal in the Hα line profile. The shift in the wavelength of maximum opacity to shorter and longer wavelengths generates the red and blue asymmetries, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Physics Opportunity with an Electron-Ion Collider

Understanding the emergence of nucleons and nuclei and their interactions from the properties and dynamics of quarks and gluons in Quantum Chromodynamics (QCD) is a fundamental and compelling goal of nuclear science. A high-energy, high-luminosity polarized electron-ion collider (EIC) will be needed to explore and advance many aspects of QCD studies in the gluon dominated regions in nucleon and nuclei. The federal Nuclear Science Advisory Committee unanimously approved a high-energy electro-ion collider to explore a new frontier in physics research. In fact, the committee calls the collider the country's next "highest priority" in new facility construction, and is one of four main recommendations contained in its 2015 Long Range Plan for Nuclear Science. Two proposals for the EIC are being considered in the U.S.: one each at Jefferson Laboratory (JLab) and at Brookhaven National Laboratory (BNL). An overview of the physics opportunities an EIC presents to the nuclear science community in future decades is presented.

Rossi, Patrizia↗
DOE OSTI2020

Impact of disorder on dynamics and ordering in the honeycomb-lattice iridate Na 2 IrO 3

Kitaev's honeycomb spin-liquid model and its proposed realization in materials such as α-RuCl 3 , Li 2 IrO 3 , and Na 2 IrO 3 continue to present open questions about how the dynamics of a spin liquid are modified in the presence of non-Kitaev interactions as well as the presence of inhomogeneities. Here we use 23 Na nuclear magnetic resonance to probe both static and dynamical magnetic properties in single-crystal Na 2 IrO 3 . We find that the NMR shift follows the bulk susceptibility above 30 K but deviates from it below; moreover below T N the spectra show a broad distribution of internal magnetic fields. Both of these results provide evidence for inequivalent magnetic sites at low temperature, suggesting inhomogeneities are important for the magnetism. The spin-lattice relaxation rate is isotropic and diverges at T N , suggesting that the Kitaev cubic axes may control the critical quantum spin fluctuations. Finally, in the ordered state, we observe gapless excitations, which may arise from site substitution, emergent defects from milder disorder, or possibly be associated with nearby quantum paramagnetic states distinct from the Kitaev spin liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Kinetically constrained freezing transition in a dipole-conserving system

Here, we study a stochastic lattice gas of particles in one dimension with strictly finite-range interactions that respect the fractonlike conservation laws of total charge and dipole moment. As the charge density is varied, the connectivity of the system's charge configurations under the dynamics changes qualitatively. We find two distinct phases: Near half filling the system thermalizes subdiffusively, with almost all configurations belonging to a single dynamically connected sector. As the charge density is tuned away from half filling there is a phase transition to a frozen phase, where locally active finite bubbles cannot exchange particles and the system fails to thermalize. The two phases exemplify what has recently been referred to as weak and strong Hilbert space fragmentation, respectively. We study the static and dynamic scaling properties of this weak-to-strong fragmentation phase transition in a kinetically constrained classical Markov circuit model, obtaining some conjectured exact critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Distinguishing the gapped and Weyl semimetal scenario in ZrTe 5 : insights from an effective two-band model

In this work, we study the static and dynamic transport properties of a low-energy two-band model proposed previously in Martino et al. [PRL 122, 217402 (2019)], with an anisotropic in-plane linear momentum dependence and a parabolic out-of-plane dispersion. The model is extended to include a negative band gap, which leads to the emergence of a Weyl semimetal (WSM) state, as opposed to the gapped semimetal (GSM) state when the band gap is positive. Furthermore, we calculate and compare the zero- and finite-frequency transport properties of the GSM and WSM cases. The DC properties that are calculated for the GSM and WSM cases are Drude spectral weight, mobility, and resistivity. We determine their dependence on the Fermi energy and crystal direction. The in- and out-of-plane optical conductivities are calculated in the limit of the vanishing interband relaxation rate for both semimetals. The main common features are an ω 1/2 in-plane and ω 3/2 out-of-plane frequency dependence of the optical conductivity. We seek particular features related to the charge transport that could unambiguously point to one ground state over the other, based on the comparison with the experiment. Differences between the WSM and GSM are in principle possible only at extremely low carrier concentrations and at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Anticollinear order and degeneracy lifting in square lattice antiferromagnet LaSrCrO 4

In this work, we report the static and dynamic magnetic properties of LaSrCrO 4 , a seemingly canonical spin-3/2 square-lattice antiferromagnet that exhibits frustration between magnetic layers—owing to their AB stacking—and offers a rare testbed to investigate accidental-degeneracy lifting in magnetism. Neutron diffraction experiments on single-crystal samples uncover a remarkable anticollinear magnetic order below T N = 170 K characterized by a Néel arrangement of the spins within each layer and an orthogonal arrangement between adjacent layers. To understand the origin of this unusual magnetic structure, we analyze the spin-wave excitation spectrum by means of inelastic neutron scattering and bulk measurements. A spectral gap of 0.5 meV, along with a spin-flop transition at 3.2 T, reflect the energy scale associated with the degeneracy-lifting. A minimal model to explain these observations requires both a positive biquadratic interlayer exchange and dipolar interactions, both of which are on the order of 10 –4 meV, only a few parts per million of the dominant exchange interaction J 1 ≈11 meV. These results provide direct evidence for the selection of a noncollinear magnetic structure by the combined effect of two distinct degeneracy lifting interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum magnetism in the frustrated square lattice oxyhalides YbBi 2 IO 4 and YbBi 2 ClO 4

Square-lattice systems offer a direct route for realizing two-dimensional (2D) quantum magnetism with frustration induced by competing interactions. In this work, the square lattice materials YbBi 2 IO 4 and YbBi 2 ClO 4 were investigated using a combination of magnetization and specific-heat measurements on polycrystalline samples. Specific-heat measurements provide evidence for long-range magnetic order below $T$ N = 0.21 K (0.25 K) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). On the other hand, a rather broad maximum is found in the temperature-dependent magnetic susceptibility, located at $T$ max = 0.33 K (0.38 K) in YbBi 2 IO 4 (YbBi 2 ClO 4 ), consistent with the quasi-2D magnetism expected for the large separation between the magnetic layers. Estimation of the magnetic entropy supports the expected Kramers' doublet ground state for Yb 3+ and the observed paramagnetic behavior is consistent with a well-isolated doublet. Roughly two-thirds of the entropy is consumed above $T$ N , due to a combination of the quasi-2D behavior and magnetic frustration. The impact of frustration is examined from the viewpoint of a simplified $J$ 1 -$J$ 2 square lattice model, which is frustrated for antiferromagnetic interactions. Specifically, a high-temperature series expansion analysis of the temperature-dependent specific-heat and magnetization data yields $J$ 2 /$J$ 1 = 0.30 (=0.23) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). In conclusion, this simplified analysis suggests strong frustration that should promote significant quantum fluctuations in these compounds, and thus motivates future work on the static and dynamic magnetic properties of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic fluctuations in the itinerant ferromagnet LaCrGe 3 studied by La 139 NMR

LaCrGe 3 is an itinerant ferromagnet with a Curie temperature of T C = 85 K and exhibits an avoided ferromagnetic quantum critical point under pressure through a modulated antiferromagnetic phase as well as tricritical wing structure in its temperature-pressure-magnetic field ( T – p – H ) phase diagram. In order to understand the static and dynamical magnetic properties of LaCrGe 3 , we carried out La 139 nuclear magnetic resonance (NMR) measurements. Based on the analysis of NMR data, using the self-consistent-renormalization (SCR) theory, the spin fluctuations in the paramagnetic state are revealed to be isotropic ferromagnetic and three dimensional (3D) in nature. Furthermore, the system is found to follow the generalized Rhodes-Wohlfarth relation which is expected in 3D itinerant ferromagnetic systems. As compared to other similar itinerant ferromagnets, the Cr 3 d electrons and their spin fluctuations are characterized to have a relatively high degree of localization in real space.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Densities and momentum distributions in A ≤ 12 nuclei from chiral effective field theory interactions

Current and future electron and neutrino scattering experiments will be greatly aided by a better understanding of the role played by short-range correlations in nuclei. Two-body physics, including nucleon-nucleon correlations and two-body electroweak currents, is required to explain the body of experimental data for both static and dynamical nuclear properties. In this work, we focus on examining nucleon-nucleon correlations from a chiral effective field theory perspective and provide a comprehensive set of new variational Monte Carlo calculations of one- and two-body densities and momentum distributions based on the Norfolk many-body nuclear Hamiltonians for A ≤ 12 systems. Here, online access to detailed tables and figures is available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Interplay between parity-time symmetry, supersymmetry, and nonlinearity: An analytically tractable case example

In the present work, we combine the notion of parity-time (PT) symmetry with that of supersymmetry (SUSY) for a prototypical case example with a complex potential that is related by SUSY to the so-called Pöschl-Teller potential which is real. Not only are we able to identify and numerically confirm the eigenvalues of the relevant problem, but we also show that the corresponding nonlinear problem, in the presence of an arbitrary power-law nonlinearity, has an exact bright soliton solution that can be analytically identified and has intriguing stability properties, such as an oscillatory instability, which is absent for the corresponding solution of the regular nonlinear Schrödinger equation with arbitrary power-law nonlinearity. The spectral properties and dynamical implications of this instability are examined. Furthermore, we believe that these findings may pave the way toward initiating a fruitful interplay between the notions of PT symmetry, supersymmetric partner potentials, and nonlinear interactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗
DOE OSTI2014

Quantum and classical correlations in electron-nuclear spin echo

The quantum properties of dynamic correlations in a system of an electron spin surrounded by nuclear spins under the conditions of free induction decay and electron spin echo have been studied. Analytical results for the time evolution of mutual information, classical part of correlations, and quantum part characterized by quantum discord have been obtained within the central-spin model in the high-temperature approximation. The same formulas describe discord in both free induction decay and spin echo although the time and magnetic field dependences are different because of difference in the parameters entering into the formulas. Changes in discord in the presence of the nuclear polarization β{sub I} in addition to the electron polarization β{sub S} have been calculated. It has been shown that the method of reduction of the density matrix to a two-spin electron-nuclear system provides a qualitatively correct description of pair correlations playing the main role at β{sub S} ≈ β{sub I} and small times. At large times, such correlations decay and multispin correlations ensuring nonzero mutual information and zero quantum discord become dominant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Dealing with Measurement Uncertainties as Nuisance Parameters in Bayesian Model Calibration

In the presence of model discrepancy, the calibration of physics-based models for physical parameter inference is a challenging problem. Lack of identifiability between calibration parameters and model discrepancy requires additional identifiability constraints to be placed on the model discrepancy to obtain unique physical parameter estimates. If these assumptions are violated, the inference for the calibration parameters can be systematically biased. In many applications, such as in dynamic material property experiments, many of the calibration inputs refer to measurement uncertainties. Here, we develop a metric for identifying overfitting of these measurement uncertainties, propose a prior capable of reducing this overfitting, and show how this leads to a diagnostic tool for validation of physical parameter inference. The approach is demonstrated for a benchmark example and applied for a material property application to perform inference on the equation of state parameters of tantalum.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The structure of the nucleon: Elastic electromagnetic form factors

Precise proton and neutron form factor measurements at Jefferson Lab, using spin observables, have recently made a significant contribution to the unraveling of the internal structure of the nucleon. Accurate experimental measurements of the nucleon form factors are a test-bed for understanding how the nucleon's static properties and dynamical behavior emerge from QCD, the theory of the strong interactions between quarks. There has been enormous theoretical progress, since the publication of the Jefferson Lab proton form factor ratio data, aiming at reevaluating the picture of the nucleon. We will review the experimental and theoretical developments in this field and discuss the outlook for the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗