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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Analysis of redox additive-based overcharge protection for rechargeable lithium batteries

The overcharge condition in secondary lithium batteries employing redox additives for overcharge protection, has been theoretically analyzed in terms of a finite linear diffusion model. The analysis leads to expressions relating the steady-state overcharge current density and cell voltage to the concentration, diffusion coefficient, standard reduction potential of the redox couple, and interelectrode distance. The model permits the estimation of the maximum permissible overcharge rate for any chosen set of system conditions. Digital simulation of the overcharge experiment leads to numerical representation of the potential transients, and estimate of the influence of diffusion coefficient and interelectrode distance on the transient attainment of the steady state during overcharge. The model has been experimentally verified using 1,1-prime-dimethyl ferrocene as a redox additive. The analysis of the experimental results in terms of the theory allows the calculation of the diffusion coefficient and the formal potential of the redox couple. The model and the theoretical results may be exploited in the design and optimization of overcharge protection by the redox additive approach.

Narayanan, S. R.↗
DOE OSTI2021

Cross-Code verification and sensitivity analysis to effectively model the electrothermal instability

This manuscript presents verification cases that are developed to study the electrothermal instability (ETI). Specific verification cases are included to ensure that the unit physics components necessary to model the ETI are accurate, providing a path for fluid-based codes to effectively simulate ETI in the linear and nonlinear growth regimes. Two software frameworks with different algorithmic approaches are compared for accuracy in their ability to simulate diffusion of a magnetic field, linear growth of the ETI, and a fully nonlinear ETI evolution. The nonlinear ETI simulations show early time agreement, with some differences emerging, as noted in the wavenumber spectrum, late into the nonlinear development of ETI. Here, a sensitivity study explores the role of equation-of-state (EOS), vacuum density, and vacuum resistivity. EOS and vacuum resistivity are found to be the most critical factors in the modeling of nonlinear ETI development.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Light-activated microtubule-based two-dimensional active nematic

We assess the ability of two light responsive kinesin motor clusters to drive dynamics of microtubule-based active nematics: opto-K401, a processive motor, and opto-K365, a non-processive motor. Measurements reveal an order of magnitude improvement in the contrast of nematic flow speeds between maximally- and minimally-illuminated states for opto-K365 motors when compared to opto-K401 construct. For opto-K365 nematics, we characterize both the steady-state flow and defect density as a function of applied light. We also examine the transient behavior as the system switches between steady-states upon changes in light intensities. Although nematic flows reach a steady state within tens of seconds, the defect density exhibits transient behavior for up to 10 minutes, showing a separation between small-scale active flows and system-scale structural states. Furthermore, our work establishes an experimental platform that can exploit spatiotemporally-heterogeneous patterns of activity to generate targeted dynamical states.

42 ENGINEERING↗
DOE OSTI2026

Fission Evaluation Tools and Analytics (FETA)

This living document presents the Python package FETA. FETA computes observables resulting from the fission process. This document provides the definition of these observables as well as the physics models that are implemented to compute them. Some of these models are used to determine the initial conditions of fission fragments, e.g., the excitation energy E* and spin distribution p(J, π) at scission for prompt decay, while others are related to the nuclear structure and decay properties of the fragments, e.g. the ground-state properties, level density and low-lying excitation spectrum, γ-strength functions and electromagnetic transitions, and neutron transmission coefficients. The end goal for FETA is to enable users to substitute every one of these models by their own files providing these quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Electron Density and Two-Channel Neutron Emission Measurements in Steady-State Spherical Inertial-Electrostatically Confined Plasmas, with Review of the One-Dimensional Kinetic Model

Electron density measurements have been made in steady-state plasmas in a spherical inertial electrostatic confinement (IEC) discharge using microwave interferometry. Plasma cores interior to two cathodes, having diameters of 15 and 23 cm, respectively, were probed over a transverse range of 10 cm with a spatial resolution of about 1.4 cm for buffer gas pressures from 0.2 to 6 Pa in argon and deuterium. The transverse profiles are generally flat, in some cases with eccentric symmetric minima, and give mean densities of from approx. = 0.4 to 7 x 10(exp 10)/cu cm, the density generally increasing with the neutral gas pressure. Numerical solutions of the one-dimensional Poisson equation for IEC plasmas are reviewed and energy distribution functions are identified which give flat transverse profiles. These functions are used with the plasma approximation to obtain solutions which also give densities consistent with the measurements, and a double potential well solution is obtained which has minima qualitatively similar to those observed. Explicit consideration is given to the compatibility of the solutions interior and exterior to the cathode, and to grid transparency. Deuterium fusion neutron emission rates were also measured and found to be isotropic, to within the measurement error, over two simultaneous directions. Anisotropy was observed in residual emissions during operation with nonfusing hydrogen- 1. The deuterium rates are consistent with predictions from the model.

Dobson, Chris C.↗
DOE OSTI2022

Spectroscopy of Twisted Bilayer Graphene Correlated Insulators

Here we analytically compute the scanning tunneling microscopy (STM) signatures of integer-filled correlated ground states of the magic angle twisted bilayer graphene (TBG) narrow bands. After experimentally validating the strong-coupling approach at ± 4 electrons/moiré unit cell, we consider the spatial features of the STM signal for 14 different many-body correlated states and assess the possibility of Kekulé distortion (KD) emerging at the graphene lattice scale. Remarkably, we find that coupling the two opposite graphene valleys in the intervalley-coherent (IVC) TBG insulators does not always result in KD. As an example, we show that the Kramers IVC state and its nonchiral U(4) rotations do not exhibit any KD, while the time-reversal-symmetric IVC state does. Our results, obtained over a large range of energies and model parameters, show that the STM signal and Chern number of a state can be used to uniquely determine the nature of the TBG ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dust and gas absorption in the high mass X-ray binary IGR J16318-4848

With an absorption column density on the order of 10 24 cm -2 , IGR J16318-4848 is one of the most extreme cases of a highly obscured high mass X-ray binary. In addition to the overall continuum absorption, the source spectrum exhibits a strong iron and nickel fluorescence line complex at 6.4 keV. Previous empirical modeling of these features and comparison with radiative transfer simulations raised questions about the structure and covering fraction of the absorber and the profile of the fluorescence lines. We aim at a self-consistent description of the continuum absorption, the absorption edges, and the fluorescence lines to constrain the properties of the absorbing material, such as ionization structure and geometry. We further investigate the effects of dust absorption on the observed spectra and the possibility of fluorescence emission from dust grains. We used XMM-Newton and NuSTAR spectra to first empirically constrain the incident continuum and fluorescence lines. Next we used XSTAR to construct a customized photoionization model where we vary the ionization parameter, column density, and covering fraction. In the third step we modeled the absorption and fluorescence in a dusty olivine absorber and employed both a simple analytical model for the fluorescence line emission and a Monte Carlo simulation of radiative transfer that generates line fluxes, which are very close to the observational data. Our empirical spectral modeling is in agreement with previous works. Our second model, the single gas absorber does not describe the observational data. In particular, irrespective of the ionization state or column density of the absorber, a much higher covering fraction than previously estimated is needed to produce the strong fluorescence lines and the large continuum absorption. A dusty, spherical absorber (modeled as consisting of olivine dust, although the nature of dust cannot be constrained) is able to produce the observed continuum absorption and edges. A dense, dusty absorber in the direct vicinity of the source consisting of dust offers a consistent description of both the strong continuum absorption and the strong emission features in the X-ray spectrum of IGR J16318-4848. In particular, for low optical depth of individual grains, which is the case for typical volume densities and grain size distribution models, the dust will contribute significantly to the fluorescence emission.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2020

Dust and gas absorption in the High Mass X-ray Binary IGR J16318−4848

Context. With an absorption column density on the order of 10(exp 24)per sq. cm, IGR J16318-4848 is one of the most extreme cases of a highly obscured High Mass X-ray Binary. Besides the overall continuum absorption, the source spectrum exhibits a strong iron and nickel fluorescence line complex at 6.4 keV. Previous empirical modeling of these features and comparison with radiative transfer simulations raised questions about the structure and covering fraction of the absorber and the profile of the fluorescence lines. Aims. We aim at a self-consistent description of the continuum absorption, the absorption edges and the fluorescent lines to constrain properties of the absorbing material, such as ionization structure and geometry. We further investigate the effects of dust absorption on the observed spectra and the possibility of fluorescent emission from dust grains. Methods. We use XMM-Newton and NuSTAR spectra to first constrain empirically the incident continuum and fluorescence lines. Next, we use XSTAR to construct a customized photoionization model where we vary the ionization parameter, column density, and covering fraction. In a third step, we model the absorption and fluorescence in a dusty olivine absorber and employ both, a simple analytical model for the fluorescent line emission and Monte Carlo radiative transfer, spectral shapes and line fluxes that are very close to the data are generated. Results. Our empirical spectral modeling is in agreement with previous works. Our second model, the single gas absorber does not describe the observational data. In particular, irrespective of the ionization state or column density of the absorber, a much higher covering fraction than previously estimated is needed to produce the strong fluorescence lines and the large continuum absorption. A dusty, spherical absorber (modeled as consisting of olivine dust, although the nature of dust cannot be constrained) is well able to produce the observed continuum absorption and edges. Conclusions. A dense, dusty absorber in the direct vicinity of the source consisting of dust offers a consistent description of both the strong continuum absorption and the strong emission features in the X-ray spectrum of IGR J16318􀀀4848. In particular, for low optical depth of individual grains the dust will contribute significantly to the fluorescent emission, which is the case for typical densities and grain size distribution models.

Ralf Ballhausen↗
NASA NTRS1979

Isentropic decompression of fluids from crustal and mantle pressures

Criteria are derived according to which the flow of single-phase magmatic fluids and the rarefaction expansion of low-viscosity liquids and gases may be considered approximately isentropic. Graphs of entropy vs. density with contours of constant pressure and mass fraction are used to examine the possible thermodynamic histories of H2O and CO2 decompressing isentropically from crustal and upper mantle pressures; these graphs offer a simple visual representation of a number of thermodynamic variables involved in isentropic processes. It is shown how the graphs can be used to examine the behavior of volatiles that (1) ascend in volcanic systems originating at different depths within the earth, and (2) decompress from a shock Hugoniot state. Entropy-density graphs are presented separately for H2O and CO2.

Kieffer, S. W.↗
DOE OSTI2022

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

The lack of particle-hole attraction and orbital relaxation within time-dependent density functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses optimized orbitals of the n - 1-electron system as the reference, building orbital relaxation and a proper hole into the initial density. Here, our approach is an exact generalization of the static-exchange approximation that ameliorates the particle-hole interaction error associated with the adiabatic approximation and reduces errors in TDDFT XAS by orders of magnitude. With a statistical performance of just 0.5 eV root-mean-square error and the same computational scaling as TDDFT under the core-valence separation approximation, we anticipate that this approach will be of great utility in XAS calculations of large systems.

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

Revealing quantum effects in highly conductive δ-layer systems

Abstract Thin, high-density layers of dopants in semiconductors, known as δ -layer systems, have recently attracted attention as a platform for exploration of the future quantum and classical computing when patterned in plane with atomic precision. However, there are many aspects of the conductive properties of these systems that are still unknown. Here we present an open-system quantum transport treatment to investigate the local density of electron states and the conductive properties of the δ -layer systems. A successful application of this treatment to phosphorous δ -layer in silicon both explains the origin of recently-observed shallow sub-bands and reproduces the sheet resistance values measured by different experimental groups. Further analysis reveals two main quantum-mechanical effects: 1) the existence of spatially distinct layers of free electrons with different average energies; 2) significant dependence of sheet resistance on the δ -layer thickness for a fixed sheet charge density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A robust solver for wavefunction-based density functional theory calculations

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in density functional theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. Here, the effectiveness of the proposed algorithm is demonstrated on various applications.

42 ENGINEERING↗
DOE OSTI2021

CHARGED POINT DEFECTS AND DEFECT COMPLEXES IN PHOSPHORENE AND STRUCTURAL PREDICTION OF TAU-11, A DENSITY FUNCTIONAL THEORY APPROACH

With the advent of powerful computers, first principle calculations have become a robust and reliable tool to complement experiments in the study of materials. First principle calculations such as density functional theory can be used to guide experiments to save time and effort when it comes to new and advanced materials discovery. Study of charge defects in materials and crystal structure prediction are such areas in which density functional theory calculations facilitate the prediction of defect formation energy, charge transition levels and elemental site occupations. Experimentally, studying charge defects requires inferring results from various techniques. Likewise, determining site occupancies for similar elements using experimental techniques is challenging and sometimes impossible. In this work, we study the charged intrinsic and extrinsic defects and defect complexes in phosphorene and determine the site occupancies of Al, Fe and Si in the τ11 phase using density functional theory. In the defect work, we calculate the defect formation energy, charge transition level, binding energies and Stokes shift for vacancy, dopant substitution and dopant-vacancy defect complexes in phosphorene. We found that vacancy defect in phosphorene becomes negatively charged in n-type doping and may passivate the dopants and reduce carrier concentration and mobility. For non-metal dopants in phosphorene, we predict that O, S and Si prefer to form dopant-vacancy complexes removing the vacancy defect states from the band gap. Mn dopant-vacancy defect complex exhibits possibility of switching between two magnetic spin states. Lastly, using density functional theory, we complement the results from neutron powder diffraction to determine the site occupancies of Al and Si in τ11 phase which was used to determine the alloying element to develop a high temperature and low density alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reduced scale stripline platform to extend accessible pressures on the Z machine: Shockless compression of platinum to 650 GPa

Reaching astrophysically relevant high energy density (HED) material states in the laboratory is an ongoing effort at multiple experimental facilities. We have developed a new dynamic compression platform for the Z Pulsed Power Facility that allows for sample sizes 100s of [Formula: see text]m in thickness that accommodate multiple grains in order to fully capture bulk properties, such as material strength. A pair of experiments compressed platinum (Pt) to HED conditions and conventional inverse Lagrangian analysis as well as a recent Bayesian calibration technique were used to determine the principal isentrope to 650 GPa with density uncertainties of <2%. These low uncertainties are calculated for single sample experiments, presenting the possibility of even smaller experimental uncertainties with multiple samples the platform allows. Our new platform extends the accessible Pt ramp pressures achievable on the Z machine to over 80% of the pressure recently achieved using the National Ignition Facility planar Hohlraum platform. This new capability, the next generation evolution of the stripline platform, was made possible by advancements in both our understanding of the Z pulsed power driver and our overall magnetohydrodynamic modeling capabilities.

Porwitzky, Andrew↗
DOE OSTI2022

Effects of thin metal contacts on few-layer van der Waals ferrielectric CuInP 2 S 6

Out-of-plane polarized ferroelectric materials in a capacitive structure provide a key component for several technological applications. Furthermore, two-dimensional materials are expected to aid in the quest for both ultrathin and flexible electronics. Of the various two-dimensional ferroelectrics with out-of-plane polarization, CuInP 2 S 6 is special in that the Cu atoms are highly mobile and it has been shown to possess both low- and high-polarization states. Here, using density-functional-theory calculations, we explore the stabilization of the ferroelectric state for several prototypical metal contacts (Gr, Ni, Cu, Au, and Ag). In all cases, we find that the ferroelectric state can be stabilized at fewer layers than in the freestanding case. For all of the considered conventional metal contacts, we also find the existence of a quasi-ferroelectric state that stabilizes a polar phase for thicknesses greater than two layers of CIPS. In the cases of Au and Ag, interfacial alignment and strain can be used to stabilize ferroelectricity at the bilayer limit. Furthermore, we find that the strength of the interaction between the contact and CuInP 2 S 6 also leads to stabilization of the high-polarization state when ferroelectricity is stabilized. Lastly, energy-barrier calculations show that the system is still switchable in the presence of contact doping from the metal contacts.

2D materials↗
DOE OSTI2021

Ag-doped As–S–Se chalcogenide glasses: a correlative study of structural and dielectrical properties

This work is focused on investigating the effect of Ag doping on the dielectric and structural properties of the As–S–Se glass system and their suitability for potential applications in optoelectronics, such as electronic and switching components. A series of glasses from the system Agx(As40S30Se30)100-x (x = 5 at.% Ag) were prepared with melt-quenching technique. Morphological and compositional analysis was performed by scanning electron microscopy and energy-dispersive X-ray spectroscopy. Raman spectroscopy measurements have shown structural modifications of the glass network upon Ag doping, with creation of new Ag–(S,Se)–As structures, resulting in increased number of defect states. Variations in dielectric permittivity (e') and dielectric loss (e") were investigated in a wide frequency and temperature range, and explained by dominant dipolar and electronic polarization, as well as correlated with the observed structural changes. Improvement in dielectric properties is observed upon doping with Ag. Furthermore, the low dielectric tangent loss at high frequencies for all glassy samples points to a beneficial ability of the material to absorb energy of the external electric field. Good thermal stability of these glasses is confirmed by the calculated temperature coefficient of the dielectric permittivity. Density of localized states in all glasses was determined from AC conductivity and the dielectric tangent loss using a correlated barrier hopping model, and found to increase with Ag concentration. The overall results suggest that Ag doping enhances the electrical and optical quality of this type of glasses, making them suitable as nonlinear optical materials and their applications in devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Model-free Rayleigh weight from x-ray Thomson scattering measurements

X-ray Thomson scattering (XRTS) has emerged as a powerful tool for the diagnostics of matter under extreme conditions. In principle, it gives one access to important system parameters such as the temperature, density, and ionization state, but the interpretation of the measured XRTS intensity usually relies on theoretical models and approximations. In this context, a key property is given by the Rayleigh weight that describes the electronic localization around the ions. Here, we show that it is possible to extract the Rayleigh weight directly from the experimental data without the need for any model calculations or simulations. As a practical application, we consider an experimental measurement of strongly compressed Be at the National Ignition Facility [Döppner et al., Nature 618, 270–275 (2023)]. We demonstrate that experimental results for the Rayleigh weight open up new avenues for the interpretation of XRTS experiments by matching the measurement with ab initio simulations such as density functional theory or path integral Monte Carlo. Interestingly, this new procedure leads to significantly lower density compared to previously used chemical models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Atomic cooperation in enhancing magnetism: (Fe, Cu)-doped CeCo 5

Developing permanent magnet alloys with decreased critical elements (e.g., Nd, Dy, and Co) requires identifying compositions and structures with uniaxial magneto-crystalline anisotropy energy (MAE), large magnetization, and a high ferromagnetic transition temperature (Curie temperature - T C ). One approach to minimizing the critical elements in potential permanent magnet alloys is to use overly produced Ce, which is less critical. Furthermore, reducing Co content in RCo 5 (R = Rare Earth) alloys is necessary since Co is also a critical element. An obvious choice for decreasing Co content is a substitution with non-critical Fe. However, the Fe is not stable in the lattice due to the reduced number of d -electrons. Concomitant substitution of Cu stabilizes Fe substitution. Employing first-principles electronic structure theory, we identify the weakly localized nature of cobalt in CeCo 5 , which causes high uniaxial magnetic anisotropy of ~10 MJ/m 3 . In contrast, substituted Cu delocalizes the Co’s 3 d -states, resulting in lower anisotropy. Calculations show that 10% Cu can stabilize 20% Fe subsituted for Co, which significantly enhances magnetic moment in the Ce (Co, Fe, Cu) 5 . We report this prediction is in good agreement with a single-crystal experiment in which the optimal composition was identified to be 15% of Fe and 12% Cu. The competitive non-equivalent Co sites preferred by Cu and Fe, a unique electronic structure including exchange and crystal field splitting, and rigid band shift variation are borne by 3 d states of Co, Fe, and Cu around the Fermi level, all play an essential role in tuning the magnetic properties.

36 MATERIALS SCIENCE↗