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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simulating the non-monotonic strain response of nanoporous multiferroic composites under electric field control

In this work, we simulate and analyze the mechanical response of a class of multiferroic materials consisting of a templated porous nanostructure made out of cobalt ferrite (CFO) partially filled by atomic layer deposition (ALD) with a ferroelectric phase of lead zirconate titanate (PZT). The strain in the device is measured when an electric field is applied for varying ALD thicknesses, displaying a non-monotonic dependence with a maximum strain achieved for a coating thickness of 3 nm. To understand this behavior, we apply finite element modeling to the smallest repeatable unit of the nanoporous template and simulate the mechanical response as a function of PZT coating thickness. We find that this non-monotonic response is caused by the interplay between two driving forces opposing one another. First, increased porosity works toward increasing the strain due to a reduced system stiffness. Second, decreased porosity involves a larger mass fraction of PZT, which drives the electro-mechanical response of the structure, thus leading to a larger strain. The balance between these two driving forces is controlled by the shear coupling at the CFO/PZT interface and the effective PZT cross section along the direction of the applied electric field. Here, our numerical results show that considering a nonlinear piezoelectric response for PZT leads to an improved agreement with the experimental data, consistent with ex situ poling of the nanostructure prior to magnetic measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

AFM-IR and s-SNOM-IR measurements of chemically addressable monolayers on Au nanoparticles

The performance of catalysts depends on their nanoscale properties, and local variations in structure and composition can have a dramatic impact on the catalytic reactivity. Therefore, probing the localized reactivity of catalytic surfaces using high spatial resolution vibrational spectroscopy, such as infrared (IR) nanospectroscopy and tip-enhanced Raman spectroscopy, is essential for mapping their reactivity pattern. Two fundamentally different scanning probe IR nanospectroscopy techniques, namely, scattering-type scanning near-field optical microscopy (sSNOM) and atomic force microscopy-infrared spectroscopy (AFM-IR), provide the capabilities for mapping the reactivity pattern of catalytic surfaces with a spatial resolution of ~20 nm. Herein, we compare these two techniques with regard to their applicability for probing the vibrational signature of reactive molecules on catalytic nanoparticles. For this purpose, we use chemically addressable self-assembled molecules on Au nanoparticles as model systems. We identified significant spectral differences depending on the measurement technique, which originate from the fundamentally different working principles of the applied methods. While AFM-IR spectra provided information from all the molecules that were positioned underneath the tip, the s-SNOM spectra were more orientation-sensitive. Due to its field-enhancement factor, the s-SNOM spectra showed higher vibrational signals for dipoles that were perpendicularly oriented to the surface. The s-SNOM sensitivity to the molecular orientation influenced the amplitude, position, and signal-to-noise ratio of the collected spectra. Ensemble-based IR measurements verified that differences in the localized IR spectra stem from the enhanced sensitivity of s-SNOM measurements to the adsorption geometry of the probed molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Strong-field QED limitations on TeV-class plasma wakefield accelerators

We demonstrate that quantum and classical radiation effects can become non-negligible for TeV-class beams propagating through plasma channels typical of staged plasma accelerators. Although the quantum nonlinearity parameter χ e remains small under currently envisioned experimental conditions, the cumulative influence of radiation over long acceleration distances can lead to significant modifications to the beam’s energy spread, emittance, and polarization. Our analytic models, validated by particle-in-cell simulations, highlight that for standard Gaussian beams, the orbit-induced energy spread dominates over quantum stochastic effects but can be mitigated by tailoring the beam profile, for example, through ring-shaped transverse distributions. In regimes where the radiation reaction approaches the accelerating force, the emittance may be cooled, forming distinctive ring-shaped phase-space structures. Finally, we analyze the influence of the radiation effect on spin transport inside the wakefield. These findings underscore the importance of considering both classical and quantum radiation dynamics in the design and optimization of future high-intensity plasma accelerators.

accelerator↗
DOE OSTI2025

A chain stretch-based gradient-enhanced model for damage and fracture in elastomers

Similar to quasi-brittle materials, it has been recently shown that elastomers can exhibit a macroscopically diffuse damage zone that accompanies the fracture process. In this study, we introduce a stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm of the phase field method for fracture, where a sharp crack is numerically approximated in a diffuse manner. Capturing fracture localization and diffuse damage in our approach is achieved by considering nonlocal effects that encompass network topology, heterogeneity, and imperfections. These considerations motivate the use of a statistical damage function dependent upon the nonlocal deformation state. From this model, fracture toughness is realized as an output. While GED models have been classically utilized for damage modeling of structural engineering materials (e.g., concrete), they face challenges when trying to capture the cascade from damage to fracture, often leading to damage zone broadening (de Borst and Verhoosel, 2016). This deficiency contributed to the popularity of the phase-field method over the GED model for elastomers and other quasi-brittle materials. Other groups have proceeded with damage-based GED formulations that prove identical to the phase-field method (Lorentz et al., 2012), but these inherit the aforementioned limitations. To address this issue in a thermodynamically consistent framework, we implement two modeling features (a nonlocal driving force bound and a simple relaxation function) specifically designed to capture the evolution of a physically meaningful damage field and the simultaneous localization of fracture, thereby overcoming a longstanding obstacle in the development of these nonlocal strain- or stretch-based approaches. Here, we discuss several numerical examples to understand the features of the approach at the limit of incompressibility, and compare them to the phase-field method as a benchmark for the macroscopic response and fracture energy predictions.

Elastomers↗
DOE OSTI2020

Application of Quantum Computing to Biochemical Systems: A Look to the Future

Chemistry is considered as one of the more promising applications to science of near-term quantum computing. Recent work in transitioning classical algorithms to a quantum computer has led to great strides in improving quantum algorithms and illustrating their quantum advantage. Because of the limitations of near-term quantum computers, the most effective strategies split the work over classical and quantum computers. There is a proven set of methods in computational chemistry and materials physics that has used this same idea of splitting a complex physical system into parts that are treated at different levels of theory to obtain solutions for the complete physical system for which a brute force solution with a single method is not feasible. These methods are variously known as embedding, multi-scale, and fragment techniques and methods. We review these methods and then propose the embedding approach as a method for describing complex biochemical systems, with the parts not only treated with different levels of theory, but computed with hybrid classical and quantum algorithms. Such strategies are critical if one wants to expand the focus to biochemical molecules that contain active regions that cannot be properly explained with traditional algorithms on classical computers. While we do not solve this problem here, we provide an overview of where the field is going to enable such problems to be tackled in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hierarchical Reinforcement Learning of a Short-Range Bond-Order Potential for Silica: Analytic Embedding of Coordination with Classical Efficiency

Reinforcement learning (RL) has recently emerged as a data-efficient strategy to parametrize short-range interatomic potentials. Building on our past RL optimization of pairwise silica models, we extend the framework to a bond-order (Tersoff-type) potential that provides an analytic embedding of local coordination through a three-body term. A hierarchical RL workflow combining continuous-action Monte Carlo Tree Search and property-based rewards efficiently explores the 26-dimensional parameter space, sequentially optimizing lattice parameters, densities, angles, and cohesive energies of 21 silica polymorphs. The resulting models, Q-Tersoff and ML-Tersoff, reproduce the energetic ordering of low-energy phases and capture the angular correlations and amorphous structure factors of silica with improved fidelity over pairwise force fields, while remaining orders of magnitude faster than high-dimensional machine-learned potentials. Both models underperform for elastic constants and high-energy frameworks, delineating the limits of the current analytic form. The approach establishes a general and interpretable route to angle-aware, short-range potentials that bridge physics-based and machine-learned descriptions of silicate materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic charge propagation upon a 3D artificial spin-ice

Magnetic charge propagation in spin-ice materials has yielded a paradigm-shift in science, allowing the symmetry between electricity and magnetism to be studied. Recent work is now suggesting the spin-ice surface may be important in mediating the ordering and associated phase space in such materials. Here, we detail a 3D artificial spin-ice, which captures the exact geometry of bulk systems, allowing magnetic charge dynamics to be directly visualized upon the surface. Using magnetic force microscopy, we observe vastly different magnetic charge dynamics along two principal directions. For a field applied along the surface termination, local energetics force magnetic charges to nucleate over a larger characteristic distance, reducing their magnetic Coulomb interaction and producing uncorrelated monopoles. In contrast, applying a field transverse to the surface termination yields highly correlated monopole-antimonopole pairs. Detailed simulations suggest it is the difference in effective chemical potential as well as the energy landscape experienced during dynamics that yields the striking differences in monopole transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Yang-Lee edge singularity triggered entanglement transition

Here we show that a class of $\mathscr{PT}$ symmetric non-Hermitian Hamiltonians realizing the Yang-Lee edge singularity exhibits an entanglement transition in the long-time steady state evolved under the Hamiltonian. Such a transition is induced by a level crossing triggered by the critical point associated with the Yang-Lee singularity and hence is first order in nature. At the transition, the entanglement entropy of the steady state jumps discontinuously from a volume-law to an area-law scaling. We exemplify this mechanism using a one-dimensional transverse field Ising model with additional imaginary fields, as well as the spin-1 Blume-Capel model and the three-state Potts model. We further make a connection to the forced-measurement induced entanglement transition in a Floquet nonunitary circuit subject to continuous measurements followed by post-selections. Our results demonstrate a new mechanism for entanglement transitions in non-Hermitian systems harboring a critical point.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Small-scale properties from exascale computations of turbulence on a $\mathbf{32\,768^3}$ periodic cube

To study the physics of small-scale properties of homogeneous isotropic turbulence at increasingly high Reynolds numbers, direct numerical simulation results have been obtained for forced isotropic turbulence at Taylor-scale Reynolds number R λ = 2500 on a 32 768 3 three-dimensional periodic domain using a GPU pseudo-spectral code on a 1.1 exaflop GPU supercomputer (Frontier). These simulations employ the multi-resolution independent simulation (MRIS) technique (Yeung & Ravikumar 2020, Phys. Rev. Fluids, vol. 5, 110517) where ensemble averaging is performed over multiple short segments initiated from velocity fields at modest resolution, and subsequently taken to higher resolution in both space and time. Reynolds numbers are increased by reducing the viscosity with the large-scale forcing parameters unchanged. Although MRIS segments at the highest resolution for each Reynolds number last for only a few Kolmogorov time scales, small-scale physics in the dissipation range is well captured – for instance, in the probability density functions and higher moments of the dissipation rate and enstrophy density, which appear to show monotonic trends persisting well beyond the Reynolds number range in prior works in the literature. Attainment of range of length and time scales consistent with classical scaling also reinforces the potential utility of the present high-resolution data for studies of short-time-scale turbulence physics at high Reynolds numbers where full-length simulations spanning many large-eddy time scales are still not accessible. A single snapshot of the 32 768 3 data is publicly available for further analyses via the Johns Hopkins Turbulence Database.

intermittency↗
DOE OSTI2021

Logarithmic profile of temperature in sheared and unstably stratified atmospheric boundary layers

The impact of buoyancy on the mean velocity, temperature, and scalar concentration profiles in the lower atmosphere is typically investigated within the framework of Monin-Obukhov similarity theory (MOST). MOST is the theoretical foundation for parametrizing surface-atmosphere exchanges in nearly all weather, climate, and hydrological models.According to MOST, the classic logarithmic profiles of mean velocity and temperature break down as the buoyancy effects become important. However, recent studies on turbulent Rayleigh-Bénard convection and natural convection along vertical walls suggest that the mean temperature in the near-surface region still follows a logarithmic profile.Motivated by these new results, we study the mean potential temperature profile in sheared and unstably stratified atmospheric boundary layers using direct numerical simulations and field observations. We find that the mean potential temperature profile remains logarithmic across a wide range of stability parameters, which characterizes the relative importance of buoyancy versus shear effects. Compared to MOST, our results suggest that the buoyancy force does not modify the logarithmic nature of the mean potential temperature profile, but instead modulates its slope, which is no longer universal and differs from 1/κ,whereκisthe von Kármán constant. Furthermore, this study provides another perspective on scalar turbulence in the atmospheric boundary layer

58 GEOSCIENCES↗
DOE OSTI2020

On the origin of ground-state vacuum-field catalysis: Equilibrium consideration

Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this “vacuum-field catalysis” remains largely unclear. Generally, modifications of thermal reactions in the ground electronic states can be caused by equilibrium or non-equilibrium effects. The former are associated with modifications of the reactant equilibrium distribution as expressed by the transition state theory of chemical reaction rates, while the latter stem from the dynamics of reaching and leaving transition state configurations. In this work, we examine how VSC can affect chemical reactions rates in a cavity environment according to transition state theory. Our approach is to examine the effect of coupling to cavity mode(s) on the potential of mean force (PMF) associated with the reaction coordinate. Within the context of classical nuclei and classical photons and also assuming no charge overlap between molecules, we find that while the PMF can be affected by the cavity environment, this effect is negligible for the usual micron-length cavities used to examine VSC situations.

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

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Van der Waals Interface Hosting Two Groups of Magnetic Skyrmions

Multiple magnetic skyrmion phases add an additional degree of freedom for skyrmion-based ultrahigh-density spin memory devices. Extending the field to 2D van der Waals magnets is a rewarding challenge, where the realizable degree of freedoms (e.g., thickness, twist angle, and electrical gating) and high skyrmion density result in intriguing new properties and enhanced functionality. In this work, a van der Waals interface, formed by two 2D ferromagnets Cr 2 Ge 2 Te 6 and Fe 3 GeTe 2 with a Curie temperature of ≈65 and ≈205 K, respectively, hosting two groups of magnetic skyrmions, is reported. Two sets of topological Hall effect signals are observed below 6s0 K when Cr 2 Ge 2 Te 6 is magnetically ordered. These two groups of skyrmions are directly imaged using magnetic force microscopy, and supported by micromagnetic simulations. Interestingly, the magnetic skyrmions persist in the heterostructure with zero applied magnetic field. The results are promising for the realization of skyrmionic devices based on van der Waals heterostructures hosting multiple skyrmion phases.

2D magnetism↗
DOE OSTI2021

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. Finally, we propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Towards Full ‘Galilei General Relativity’: Gravitational Kinematics in Bargmann Spacetimes

Because of the strict separation of mass and energy in Galilei physics, a Galilei-invariant tensor formalism is most at home in a 5-dimensional extended spacetime associated with the Bargmann-Galilei (traditionally ‘Bargmann’) group, a central extension of the Galilei group that explicitly exhibits the transformation properties of kinetic energy. While not necessary for a tensor formalism fully embodying Poincaré physics, a similar central extension of the Poincaré group to the Bargmann-Poincaré group may illuminate a path towards a strong-field ‘Galilei general relativity’. Here the Bargmann metric is generalized to curved spacetime by extending the usual 1+3 (traditionally ‘3+1’) formalism of general relativity on 4-dimensional spacetime to a 1+3+1 formalism, whose spacetime kinematics is shown to be consistent with that of the usual 1+3 formalism. On Bargmann spacetime, tensor laws governing the motion of an elementary classical material particle and the dynamics of a simple fluid reference the foliation of spacetime in a manner that partially reverts the Einstein perspective (accelerated fiducial observers, and geodesic material particles and fluid elements) to a Newton-like perspective (geodesic fiducial observers, and accelerated material particles and fluid elements subject to a gravitational force).

Cardall, Christian [ORNL] (ORCID:000000020086105X)↗
DOE OSTI2020

Effect of finite ion mass on relativistic self-induced transparency of plasma layers with a sharp boundary

We consider the effect of ion mobility on the threshold of relativistic self-induced transparency under irradiation of thin plasma layers by circularly polarised laser radiation. An analytical model of the motion of ions during the removal of electrons from the layer surface by the ponderomotive force of laser radiation is constructed. The model is used to analyse the motion of probe electrons in the resulting electromagnetic field. It is shown that the higher the ion mobility and the longer the laser pulse, the more stable the plasma layer to longitudinal perturbations of a finite value and the higher the threshold of self-induced transparency. These conclusions are verified by one-dimensional numerical simulation of a complete system of kinetic equations for plasma and Maxwell’s equations. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Light-induced magnetization from magnonic rectification

Rectification describes the conversion of an oscillating field or current into a quasi-static one and the most basic example of a rectifier is an AC/DC converter in electronics. This principle can be translated to nonlinear light-matter interactions, where optical rectification converts the oscillating electric field component of light into a quasi-static polarization and phononic rectification converts a lattice vibration into a quasi-static structural distortion. Here, we present a rectification mechanism for magnetism that we call magnonic rectification, where a spin precession is converted into a quasi-static magnetization through the force exerted by a coupled chiral phonon mode. The transiently induced magnetic state resembles that of a canted antiferromagnet, opening an avenue toward creating dynamical spin configurations that are not accessible in equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Generation of megatesla magnetic fields by intense-laser-driven microtube implosions

A microtube implosion driven by ultraintense laser pulses is used to produce ultrahigh magnetic fields. Due to the laser-produced hot electrons with energies of mega-electron volts, cold ions in the inner wall surface implode towards the central axis. By pre-seeding uniform magnetic fields on the kilotesla order, the Lorenz force induces the Larmor gyromotion of the imploding ions and electrons. Due to the resultant collective motion of relativistic charged particles around the central axis, strong spin current densities of ~ peta-ampere/cm 2 are produced with a few tens of nm size, generating megatesla-order magnetic fields. The underlying physics and important scaling are revealed by particle simulations and a simple analytical model. The concept holds promise to open new frontiers in many branches of fundamental physics and applications in terms of ultrahigh magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗