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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Density Measurements of Various Molten Sodium, Magnesium, Potassium, and Uranium Chloride Salt Compositions Using Neutron Imaging

With an increased interest in the use of molten salts for energy generation, obtaining thermophysical properties of salt mixtures becomes critical for the understanding of salt performance and behavior. Density is one of the significant thermophysical properties of salt systems. This work presents the density measurement of molten chloride salt mixtures using neutron imaging. This work was performed at the Oak Ridge National Laboratory High-Flux Isotope Reactor. Here, resulting densities as a function of temperature for different molten chloride salts from this work were compared with calculated values using Redlich–Kister modeling. Agreement between the calculated and measured values was within 1–10%, with the exception of the ternary UCl 3 –NaCl–KCl salt that showed a 32% discrepancy between several literature reports; however, the results did align well with another neutron radiography article. Analysis of the radiographs suggests that microbubbles in the ternary mixture might have biased the density measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes

In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree–Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller–Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δv, and the interaction strength, U. Notably, we find that, while the DFT AC integrand appears to be convex in the full parameter space, the MP integrand may change curvature twice. Furthermore, we discuss different aspects of the second-order expansion of the correlation energy in each AC, and we demonstrate why the derivative of the λ-dependent density in the MP AC at λ = 0 (i.e., at the HF density) is zero in the model. Concerning the strong-interaction limit of both ACs in the Hubbard dimer setting, we show that the asymptotic value of the MP AC, W ∞ HF , is lower than (or equal to) its DFT analogue, W ∞ KS , if the two are compared at a given density, just like in real space. Furthermore, we also show that this is not always the case if the two quantities are compared at a given external potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn–Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins in a vacuum. Aside from producing unphysical electron densities and total energies, the vanishing of the HOMO–LUMO gap associated with the unphysical charge delocalization leads to an unphysical low-energy spectrum and catastrophic failure of most popular solvers for the KS self-consistent field (SCF) problem. We apply a robust quasi-Newton SCF solver to obtain solutions for some of these difficult cases. The anatomy of the charge delocalization is revealed by the natural deformation orbitals obtained from the density matrix difference between the Hartree–Fock and KS solutions; the charge delocalization not only can occur between charged fragments (such as in zwitterionic polypeptides) but also involves neutral fragments. The vanishing-gap phenomenon and troublesome SCF convergence are both attributed to the unphysical KS Fock operator eigenspectra of molecular fragments (e.g., amino acids or their side chains). Analysis of amino acid pairs suggests that the unphysical charge delocalization can be partially ameliorated by the use of some range-separated hybrid functionals but not by semilocal or standard hybrid functionals. Last, we demonstrate that solutions without the unphysical charge delocalization can be located even for semilocal KS functionals highly prone to such defects, but such solutions have non-Aufbau character and are unstable with respect to mixing of the non-overlapping “frontier” orbitals. Caution should be exercised when unexpectedly small (or vanishing) HOMO–LUMO gaps and atypical SCF convergence patterns (e.g., oscillatory) are observed in KS DFT simulations in any context (bio or otherwise).

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

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
DOE OSTI2023

Mechanism for fluctuating pair density wave

Abstract In weakly coupled BCS superconductors, only electrons within a tiny energy window around the Fermi energy, E F , form Cooper pairs. This may not be the case in strong coupling superconductors such as cuprates, FeSe, SrTiO 3 or cold atom condensates where the pairing scale, E B , becomes comparable or even larger than E F . In cuprates, for example, a plausible candidate for the pseudogap state at low doping is a fluctuating pair density wave, but no microscopic model has yet been found which supports such a state. In this work, we write an analytically solvable model to examine pairing phases in the strongly coupled regime and in the presence of anisotropic interactions. Already for moderate coupling we find an unusual finite temperature phase, below an instability temperature T i , where local pair correlations have non-zero center-of-mass momentum but lack long-range order. At low temperature, this fluctuating pair density wave can condense either to a uniform d -wave superconductor or the widely postulated pair-density wave phase depending on the interaction strength. Our minimal model offers a unified framework to understand the emergence of both fluctuating and long range pair density waves in realistic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phonon mixing in the charge density wave state of ScV6Sn6

Abstract Kagomé metals are widely recognized, versatile platforms for exploring topological properties, unconventional electronic correlations, magnetic frustration, and superconductivity. In the R V 6 Sn 6 family of materials ( R = Sc, Y, Lu), ScV 6 Sn 6 hosts an unusual charge density wave ground state as well as structural similarities with the A V 3 Sb 5 system ( A = K, Cs, Rb). In this work, we combine Raman scattering spectroscopy with first-principles lattice dynamics calculations to reveal phonon mixing processes in the charge density wave state of ScV 6 Sn 6 . In the low temperature phase, we find at least four new peaks in the vicinity of the V-containing totally symmetric mode near 240 cm −1 suggesting that the density wave acts to mix modes of P 6/ m m m and $$R\bar{3}m$$ R 3 ¯ m symmetry - a result that we quantify by projecting phonons of the high symmetry state onto those of the lower symmetry structure. We also test the stability of the short-range ordered density wave state under compression and propose that both physical and chemical pressure quench the effect. We discuss these findings in terms of symmetry and the structure-property trends that can be unraveled in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Negative differential resistance observed on the charge density wave of a transition metal dichalcogenide

Charge density waves and negative differential resistance are seemingly unconnected physical phenomena. The former is an ordered quantum fluid of electrons, intensely investigated for its relation with superconductivity, while the latter receives much attention for its potential applications in electronics. Here we show that these two phenomena can not only coexist but also that the localized electronic states of the charge density wave are essential to induce negative differential resistance in a transition metal dichalcogenide, 1T-TaS 2 . Using scanning tunneling microscopy and spectroscopy, we report the observation of negative differential resistance in the commensurate charge density wave state of 1T-TaS 2 . The observed phenomenon is explained by the interplay of interlayer and intra-layer tunneling with the participation of the atomically localized states of the charge density wave maxima and minima. Here, we demonstrate that lattice defects can locally affect the coupling between the layers and are therefore a mechanism to realize NDR in these materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Variation of the external quantum efficiency with temperature and current density in red, blue, and deep ultraviolet light-emitting diodes

The temperature-dependent external quantum efficiencies (EQEs) were investigated for a 620 nm AlGaInP red light-emitting diodes (LEDs), a 450 nm GaInN blue LED, and a 285 nm AlGaN deep-ultraviolet (DUV) LED. We observed distinct differences in the variation of the EQE with temperature and current density for the three types of LEDs. Whereas the EQE of the AlGaInP red LED increases as temperature decreases below room temperature, the EQEs of GaInN blue and AlGaN DUV LEDs decrease for the same change in temperature in a low-current density regime. The free carrier concentration, as determined from the dopant ionization energy, shows a strong material-system-specific dependence, leading to different degrees of asymmetry in carrier concentration for the three types of LEDs. We attribute the EQE variation of the red, blue, and DUV LEDs to the different degrees of asymmetry in carrier concentration, which can be exacerbated at cryogenic temperatures. As for the EQE variation with temperature in a high-current density regime, the efficiency droop for the AlGaInP red and GaInN blue LEDs becomes more apparent as temperature decreases, due to the deterioration of the asymmetry in carrier concentration. However, the EQE of the AlGaN DUV LED initially decreases, then reaches an EQE minimum point, and then increases again due to the field-ionization of acceptors by the Poole-Frenkel effect. The results elucidate that carrier transport phenomena allow for the understanding of the droop phenomenon across different material systems, temperatures, and current densities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

The theoretical description of methane dissociating on metal surfaces is a current frontier in the field of gas-surface dynamics. Dynamical models that aim at achieving a highly accurate description of this reaction rely on potential energy surfaces based on density functional theory calculations at the generalized gradient approximation. We focus here on the effect that the exchange-correlation functional has on the reactivity of methane on a metal surface, using CHD{sub 3} + Pt(111) as a test case. We present new ab initio molecular dynamics calculations performed with various density functionals, looking also at functionals that account for the van der Waals (vdW) interaction. While searching for a semi-empirical specific reaction parameter density functional for this system, we find that the use of a weighted average of the PBE and the RPBE exchange functionals together with a vdW-corrected correlation functional leads to an improved agreement with quantum state-resolved experimental data for the sticking probability, compared to previous PBE calculations. With this semi-empirical density functional, we have also investigated the surface temperature dependence of the methane dissociation reaction and the influence of the rotational alignment on the reactivity, and compared our results with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Dependence of optimal initial density on laser parameters for multi-keV x-ray radiators generated by nanosecond laser-produced underdense plasma

Efficient multi-keV x-ray sources can be produced using nanosecond laser pulse-heated middle-Z underdense plasmas generated using gas or foam. Previous experimental results show that an optimal initial target density exists for efficient multi-keV x-ray emission at which the laser ionization wave is supersonic. Here we explore the influence of the laser intensity and the pulse duration on this optimal initial target density via a one-dimensional radiation hydrodynamic simulation. The simulation shows that the optimal initial density is sensitive to both the laser intensity and the pulse duration. However, the speed of the supersonic ionization wave at the end of the laser irradiation is always maintained at 1.5 to 1.7 times that of the ion acoustic wave under the optimal initial density conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Concrete density estimation by rebound hammer method

Concrete is the most common and cheap material for radiation shielding. Compressive strength is the main parameter checked for determining concrete quality. However, for shielding purposes density is the parameter that needs to be considered. X- and -gamma radiations are effectively absorbed by a material with high atomic number and high density such as concrete. The high strength normally implies to higher density in concrete but this is not always true. This paper explains and discusses the correlation between rebound hammer testing and density for concrete containing hematite aggregates. A comparison is also made with normal concrete i.e. concrete containing crushed granite.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

A coarse-grain force field for RDX: Density dependent and energy conserving

We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Properties of density of modes in one dimensional magnetized plasma photonic crystals

The electromagnetic density of modes in a finite one dimensional magnetized plasma photonic crystal is computed using Wigner time approach. Structural parameters are varied to observe its effect on the density of modes. It is found that cyclotron frequency, collision frequency, incident angle, dielectric constant of constituent material, and filling factor of plasma strongly influence the value of density of modes on the band gap edges and in the mid frequency. It is observed that the value of density of modes at the left edge of the band gap is always higher than those at the right edge and in the midpoint of the band gap.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Measurement of plasma density in the discharge maintained in a nonuniform gas flow by a high-power terahertz-wave gyrotron

We performed measurements of plasma density in a “point-like” discharge, which is generated in a nonuniform flow of a gas (argon) under the action of high-power terahertz gyrotron radiation with a frequency of 0.67 THz, a power of 40 kW, and a pulse duration of 20 μs. The nonuniform flow was produced by injecting the gas to the vacuum chamber through a small hole (0.14 mm in diameter) under a background pressure at a level of 0.01 Torr. The discharge developed and was localized only in a small region of space (about 1 mm) near the gas injection hole, where the pressure was high (close to the atmospheric one) and the breakdown conditions (the “point-like” discharge) were fulfilled. The density of electrons in the discharge was measured by observing the Stark broadening of the atomic radiation line H{sub α} of hydrogen (656.3 nm) which was present in the discharge as a minor admixture. The plasma density in the discharge was equal to about 2 × 10{sup 16} cm{sup −3}, which exceeds the cut-off density for a frequency of 0.67 THz used to maintain the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Resonant transducers for solid-state plasma density modulation

We have developed transducers capable of modulating the plasma density and plasma density gradients in indium antimonide. These transducers make use of piezoelectric drivers to excite acoustic pressure resonance at 3λ/2, generating large amplitude standing waves and plasma density modulations. The plasma density has been directly measured using a laser diagnostic. A layered media model shows good agreement with the experimental measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Is the bulk mode conversion important in high density helicon plasma?

In a high-density helicon plasma production process, a contribution of Trivelpiece-Gould (TG) wave for surface power deposition is widely accepted. The TG wave can be excited either due to an abrupt density gradient near the plasma edge (surface conversion) or due to linear mode conversion from the helicon wave in a density gradient in the bulk region (bulk mode conversion). By numerically solving the boundary value problem of linear coupling between the helicon and the TG waves in a background with density gradient, we show that the efficiency of the bulk mode conversion strongly depends on the dissipation included in the plasma, and the bulk mode conversion is important when the dissipation is small. Also, by performing FDTD simulation, we show the time evolution of energy flux associated with the helicon and the TG waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Two-dimensional groove density measurement for gratings by diffraction method

A grating groove density measuring system based on diffraction method has been developed to measure the two-dimensional groove density variations of the VLS gratings at NSRL. The measuring system can provide not only the basic data of the two-dimensional groove density variations for evaluating the imaging properties of grating, but also an important tool for improving the grating manufacturing technology. A commercially available concave grating with a curvature radius of 750 mm was measured to test the accuracy of the measuring system. Results show that the system has a measuring accuracy (ΔN/N) of about 5 × 10{sup −5}. Then the groove density variation parameters of the 1200 lines/mm VLS plane grating used in NSRL is measured by the system. The groove curvature of the VLS plane grating has been observed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models

Liquid water has several anomalous properties, including a non-monotonous dependence of density with temperature and an increase of thermodynamic response functions upon supercooling. Four thermodynamic scenarios have been proposed to explain the anomalies of water, but it is not yet possible to decide between them from experiments because of the crystallization and cavitation of metastable liquid water. Molecular simulations provide a versatile tool to study the anomalies and phase behavior of water, assess their agreement with the phenomenology of water under conditions accessible to experiments, and provide insight into the behavior of water in regions that are challenging to probe in the laboratory. Here we investigate the behavior of the computationally efficient monatomic water models mW and mTIP4P/2005{sup REM}, with the aim of unraveling the relationships between the lines of density extrema in the p-T plane, and the lines of melting, liquid-vapor spinodal and non-equilibrium crystallization and cavitation. We focus particularly on the conditions for which the line of density maxima (LDM) in the liquid emerges and disappears as the pressure is increased. We find that these models present a retracing LDM, same as previously found for atomistic water models and models of other tetrahedral liquids. The low-pressure end of the LDM occurs near the pressure of maximum of the melting line, a feature that seems to be general to models that produce tetrahedrally coordinated crystals. We find that the mW water model qualitatively reproduces several key properties of real water: (i) the LDM is terminated by cavitation at low pressures and by crystallization of ice I{sub h} at high pressures, (ii) the LDM meets the crystallization line close to the crossover in crystallization from ice I{sub h} to a non-tetrahedral four-coordinated crystal, and (iii) the density of the liquid at the crossover in crystallization from ice I{sub h} to a four-coordinated non-tetrahedral crystal coincides with the locus of maximum in diffusivity as a function of pressure. The similarities in equilibrium and non-equilibrium phase behavior between the mW model and real water provide support to the quest to find a compressibility extremum, and determine whether it presents a maximum, in the doubly metastable region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗