THE USE OF LANGMUIR PROBES IN LOW DENSITY PLASMA
Rarefied gas dynamics - use of langmuir probe in low density plasma flow
LANGMUIR PROBE↗
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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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Signatures of Velocity-dependent Dark Matter Self-interactions in Milky Way-mass Halos
In this work, we explore the impact of elastic, anisotropic, velocity-dependent dark matter (DM) self-interactions on the host halo and subhalos of Milky Way (MW)--mass systems. We consider a generic self-interacting dark matter (SIDM) model parameterized by the masses of a light mediator and the DM particle. The ratio of these masses, w, sets the velocity scale above which momentum transfer due to DM self-interactions becomes inefficient. We perform high-resolution zoom-in simulations of an MW-mass halo for values of w that span scenarios in which self-interactions either between the host and its subhalos or only within subhalos efficiently transfer momentum, and we study the effects of self-interactions on the host halo and on the abundance, radial distribution, orbital dynamics, and density profiles of subhalos in each case. The abundance and properties of surviving subhalos are consistent with being determined primarily by subhalo--host halo interactions. In particular, subhalos on radial orbits in models with larger values of the cross section at the host halo velocity scale are more susceptible to tidal disruption owing to mass loss from ram pressure stripping caused by self-interactions with the host. This mechanism suppresses the abundance of surviving subhalos relative to collisionless DM simulations, with stronger suppression for larger values of w. Thus, probes of subhalo abundance around MW-mass hosts can be used to place upper limits on the self-interaction cross section at velocity scales of ~200 km s-1, and combining these measurements with the orbital properties and internal dynamics of subhalos may break degeneracies among velocity-dependent SIDM models.
79 ASTRONOMY AND ASTROPHYSICS↗
Tunable noninteracting free-energy density functionals for high-energy-density physics applications
In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nanosecond Structural Dynamics during Electrical Melting of Charge Density Waves in 1T-TaS 2
Electrical control of charge density waves has been of immense interest, as the strong underlying electron-lattice interactions potentially open new, efficient pathways for manipulating their ordering and, consequently, their electronic properties. However, the transition mechanisms are often unclear as electric field, current, carrier injection, heat, and strain can all contribute and play varying roles across length scales and timescales. Here, we provide insight on how electrical stimulation melts the room temperature charge density wave order in 1T-TaS 2 by visualizing the atomic and mesoscopic structural dynamics from quasistatic to nanosecond pulsed melting. Using a newly developed ultrafast electron microscope setup with electrical stimulation, we reveal the order and strain dynamics during voltage pulses as short as 20 ns. The order parameter dynamics across a range of pulse amplitudes and durations support a thermally driven mechanism even for fields as high as 19 kV cm -1 . In addition, time-resolved imaging reveals a heterogeneous, mesoscopic strain response across the flake, including MHz-scale acoustic resonances that emerge during sufficiently short pulsed excitation which may modulate the order. In conclusion, these results suggest that metallic charge density wave phases like studied here may be more robust to electronic switching pathways than insulating ones, motivating further investigations at higher fields and currents in this and other related systems.
36 MATERIALS SCIENCE↗
Bio-Based Phase Change Materials (PCMs) for Thermal Energy Storage (Final Scientific/Technical Report)
The goal of this project is to develop a novel bio-based phase change material (PCM) derived from squid ring teeth (SRT) proteins, and design a prototype heat exchanger based on these bio-based PCMs for energy storage and dynamic heat exchange for building thermal energy storage systems. The PCMs, derived from SRT proteins, will demonstrate room temperature energy storage capacities and switchable thermal conductivities that redefine the current state-of-the-art (SOA) for building thermal energy storage. Further, in a single material and with a single manufacturing processes, our proposed thermal battery will be developed with “on demand” thermal conductivity for rapid charging/discharging but superior insulation during energy storage periods. More specifically, our bio-based PCMs have demonstrated: 1) the potential for increased energy storage capacity (i.e., greater than paraffines at room temperature); 2) tunability in thermal conductivity with the largest thermal conductivity switching ratios for an intrinsic material reported to date, and 3) a 100% recyclable and biodegradable PCM with low volatility and toxicity and scalability in its manufacture for both residential and commercial applications. The already established ability for roll-to-roll processing of these non-toxic, non-flammable SRT composites along with their carbon-neutral manufacturing processes that has been pioneered by our team make this solution a disruptive and impactful technology to redefine the current SOA of energy storage technologies. The outcomes of this effort have been: 1) the identification of new bio-based PCM that establishes a new SOA for thermal conductivity and energy storage density at room temperature and 2) the development of a new experimental technique to measure the energy storage density via latent heat measurements during melting of thin films. This new technique can be applied to thin films (as thin as < 1 micrometer), and represents a novel approach for thin film energy storage density measurements. Dynamic thermal energy storage is the missing technology that will enable a grid- interactive efficient building (GEB). For a “smart” building capable of connecting with the power grid, the media must be inexpensive and possess thermal switching capabilities to control the time-dependent heat flow into (and out of) the PCM on demand. Unique to the material system in this program, programmable SRT-based PCM show improvements as compared to traditionally used PCMs, and thus its technical performance will represent a leap forward for the future GEB concept.
25 ENERGY STORAGE↗
Multiplicative noise and the diffusion of conserved densities
Stochastic fluid dynamics governs the long time tails of hydrodynamic correlation functions, and the critical slowing down of relaxation phenomena in the vicinity of a critical point in the phase diagram. In this work we study the role of multiplicative noise in stochastic fluid dynamics. Multiplicative noise arises from the dependence of transport coefficients, such as the diffusion constants for charge and momentum, on fluctuating hydrodynamic variables. We study long time tails and relaxation in the diffusion of a conserved density (model B), and a conserved density coupled to the transverse momentum density (model H). Careful attention is paid to fluctuation-dissipation relations. We observe that multiplicative noise contributes at the same order as non-linear interactions in model B, but is a higher order correction to the relaxation of a scalar density and the tail of the stress tensor correlation function in model H.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Phase Modeling of the TRAPPIST-1 Planetary Atmospheres
Transiting compact multiplanet systems provide many unique opportunities to characterize the planets, including studies of size distributions, mean densities, orbital dynamics, and atmospheric compositions. The relatively short orbital periods in these systems ensure that events requiring specific orbital locations of the planets (such as primary transit and secondary eclipse points) occur with high frequency. The orbital motion and associated phase variations of the planets provide a means to constrain the atmospheric compositions through measurement of their albedos. Here we describe the expected phase variations of the TRAPPIST-1 system and times of superior conjunction when the summation of phase effects produce maximum amplitudes. We also describe the infrared flux emitted by the TRAPPIST-1 planets and the influence on the overall phase amplitudes. We further present the results from using the global circulation model ROCKE-3D to model the atmospheres of TRAPPIST-1e and TRAPPIST-1f assuming modern Earth and Archean atmospheric compositions. These simulations are used to calculate predicted phase curves for both reflected light and thermal emission components. We discuss the detectability of these signatures and the future prospects for similar studies of phase variations for relatively faint M stars.
79 ASTRONOMY AND ASTROPHYSICS↗
Measurement of the dynamic charge susceptibility near the charge density wave transition in ErTe 3
A charge density wave (CDW) is a phase of matter characterized by a periodic modulation of valence electron density coupled with lattice distortion. Its formation is closely tied to the dynamical charge susceptibility, χ(q, ω) , which reflects the collective electron dynamics of the material. Despite decades of study, χ(q, ω) near a CDW transition has never been measured at nonzero momentum, q, with meV energy resolution. Here, we investigate the canonical CDW transition in ErTe 3 using momentum-resolved electron energy loss spectroscopy, a technique uniquely sensitive to valence band charge excitations. Unlike phonons, which soften via the Kohn anomaly, we find the electronic excitations exhibit purely relaxational dynamics well described by a diffusive model, with the diffusivity peaking just below the critical temperature, T C1 . Additionally, we report for the first time a divergence in the real part of χ(q, ω) in the static limit (ω → 0), a long-predicted hallmark of CDWs. Unexpectedly, this divergence occurs as T → 0, with only a weak thermodynamic signature at T = T C1 . Our study necessitates a reexamination of the traditional description of CDW formation in quantum materials.
M-EELS↗
Tetragonal Kondo Insulator EuCd 2 Sb 2 Discovered via High Pressure High Temperature Synthesis
Abstract Magnetic and electronic properties of quantum materials heavily rely on the crystal structure even in the same chemical compositions. In this study, it is demonstrated that a layered tetragonal EuCd 2 Sb 2 structure can be obtained by treating bulk trigonal EuCd 2 Sb 2 under high pressure (6 GPa) and high temperature (600 °C). Magnetization measurements of the newly formed layered tetragonal EuCd 2 Sb 2 confirm an antiferromagnetic ordering with Neel temperature ( T N ) around 16 K, which is significantly higher than that ( T N ≈ 7 K) of trigonal EuCd 2 Sb 2 , consistent with heat capacity measurements. Moreover, bad metal behavior is observed in the temperature dependence of the electrical resistivity and the resistivity shows a dramatic increase around the Neel temperature. Electronic structure calculations with local density approximation dynamic mean–field theory (LDA+DMFT) show that this material is strongly correlated with well‐formed large magnetic moments, due to Hund's coupling, which is known to dramatically suppress the Kondo scale.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
An Exact Expression for Multidimensional Spectroscopy of a Spin‐Boson Hamiltonian
Multidimensional coherent spectroscopy is a powerful tool to characterize nonlinear optical response functions. Typically, multidimensional spectra are interpreted via a perturbative framework that straightforwardly provides intuition into the density matrix dynamics that give rise to specific spectral features. When the goal is to characterize system coupling to a thermal bath however, the perturbative formalism becomes unwieldy and yields less intuition. Here, an approach developed by Vagov et al. is extended to provide an exact expression for multidimensional spectra of a spin-boson Hamiltonian up to arbitrary order of electric field interaction. Furthermore, the utility of this expression is demonstrated by modeling polaron formation and coherent exciton-phonon coupling in quantum dots, which strongly agree with experiment.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Formation of pyrophosphates across grain boundaries induces the formation of mismatched but oriented interfaces in silver phosphate polypods
The interfaces and their misfit defects determine the materials properties for a wide range of applications, such as electronic devices, photocatalysis, and mechanical engineering, etc. However, current understanding of atomic interfacial structures is limited. Here we discover a special interfacial structure, mismatched but oriented interface via two distinct facets. Transmission and scanning electron microscopy results suggest that, in Ag 3 PO 4 polypods structures, interfaces of {1 0 0} and {1 1 0}, ({1 0 0}/(1 1 0}), {1 0 0}/{1 1 1}, {1 1 0}/{1 1 1}, and {1 0 0}/{1 0 0}, etc., have a certain orientation relationship, corresponding to the energy minima and coincident site lattice of interfacial atoms as demonstrated by molecular dynamics simulations. Density functional theory demonstrates that the formation of pyrophosphate and/or phosphates rotation to bond across the interface compensate the lattice mismatch at the interfaces, as well as deformations of Ag-O bonds. Furthermore, our work opens up a new avenue for a much wider range of interfacial structures, allow for a higher diversity of structures, and shine light on tailoring crystal structures, morphologies, and the resulting properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Transient uncertainty quantification and Global Sensitivity Analysis of the open-source Molten Chloride Reactor Experiment (MCRE) using GP-PCA surrogate models
Uncertainties in the thermophysical properties of molten salts impact both the steady-state and transient behavior of Molten Salt Reactors (MSRs). In this work, we aim to quantify the influence of such uncertainties on the transient operation of the Molten Chloride Reactor Experiment (MCRE), utilizing the open-source specifications provided for this reactor. Seven representative transient scenarios are considered. For each scenario, we evaluate the impact of thermophysical property uncertainties on four key multiphysics model output variables of interest (VoIs): maximum power density, maximum fuel temperature, maximum reflector temperature, and average fuel velocity magnitude. In addition, we perform a Global Sensitivity Analysis (GSA) by computing Sobol’ indices for the uncertain input parameters to determine their contribution to the variability of each VoI. Conducting GSA is computationally intensive due to the large number of required evaluations of the high-fidelity multiphysics model. To mitigate this cost, we develop a surrogate modeling framework that combines Gaussian Process (GP) regression with Principal Component Analysis (PCA), enabling efficient sample generation for the GSA. Our results show that for energy-related VoIs, thermal conductivity is the dominant contributor to uncertainty. In contrast, for flow-related VoIs, density and dynamic viscosity are the primary sources of uncertainty. The specific heat of the fuel salt was found to play a secondary role in the transient analyses.
42 - ENGINEERING↗
Electronic and thermal properties of the phase-change memory material, Ge 2 Sb 2 Te 5 , and results from spatially resolved transport calculations
Here, we report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material amorphous Ge 2 Sb 2 Te 5 . Using realistic structural models of Konstantinou et al., (2019), we analyze the topology, electronic states, and lattice dynamics with density functional methods, including hybrid-functional calculations and machine-learned interatomic potentials. The Kohn–Sham orbitals near the Fermi level display a strong electron–phonon coupling, and exhibit large energy fluctuations at room temperature. The conduction tail states exhibit larger phonon-induced fluctuations than the valence tail states. To resolve transport at the atomic scale, we employ space-projected electronic conductivity and site-projected thermal conductivity methods. Local analysis of heat transport highlights the role of filamentary networks dominated by Te, with Sb and Ge making progressively smaller contributions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics
NMR is usually performed at magnetic fields of 1 T and above to obtain sufficient sensitivity and spectral dispersion to identify chemicals based on chemical shifts and J couplings. At lower fields, the advent of hyperpolarization technologies and sensitive detectors can address sensitivity concerns. However, it remains disputed whether spectral signatures at zero and ultra-low fields are sufficient for chemical identification. Here, we report an all–electron DFT-based batch calculation of J-coupling constants, which are used to generate J coupling NMR spectra at zero field and 6.5 mT for over 200 small molecules. In the developed computational tool chain, we first used the all-electron FHI-aims code to calculate the molecular J couplings and chemical shifts. We then fed the calculated NMR parameters into the NMR simulation package SPINACH to simulate both heteronuclear J coupling spectra at zero-field, and homonuclear J coupling spectra as spin-lock induced crossing (SLIC) spectra at ultra-low field (6.5 mT). The resulting spectra demonstrate that zero and ultra-low field NMR spectra can represent unique identifiers of chemical structure for small molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗