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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 1,225 records · Page 68
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DOE OSTI2013

The δN formula is the dynamical renormalization group

We derive the 'separate universe' method for the inflationary bispectrum, beginning directly from a field-theory calculation. We work to tree-level in quantum effects but to all orders in the slow-roll expansion, with masses accommodated perturbatively. Our method provides a systematic basis to account for novel sources of time-dependence in inflationary correlation functions, and has immediate applications. First, we use our result to obtain the correct matching prescription between the 'quantum' and 'classical' parts of the separate universe computation. Second, we elaborate on the application of this method in situations where its validity is not clear. As a by-product of our calculation we give the leading slow-roll corrections to the three-point function of field fluctuations on spatially flat hypersurfaces in a canonical, multiple-field model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Primordial cosmic fluctuations for variable gravity

The observability of primordial cosmic fluctuations does not require a geometric horizon H {sup −1}, which is exceeded temporarily by the wavelength of fluctuations. The primordial information can be protected against later thermal washout even if all relevant wavelengths remain smaller than H {sup −1}. This is demonstrated by formulating the equations governing the cosmic fluctuations in a form that is manifestly invariant under conformal field transformations of the metric. Beyond the field equations this holds for the defining equation for the correlation function, as expressed by the inverse of the second functional derivative of the quantum effective action. An observable almost scale invariant spectrum does not need an expanding geometry. For a variable Planck mass it can even arise in flat Minkowski space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

NUMERICAL ANALYSIS OF THE FOKKER-PLANCK EQUATION WITH ADIABATIC FOCUSING: ISOTROPIC PITCH-ANGLE SCATTERING

We present numerical solutions to both the standard and modified two-dimensional Fokker-Planck equations with adiabatic focusing and isotropic pitch-angle scattering. With the numerical solution of the particle distribution function, we then discuss the related numerical issues, calculate the parallel diffusion coefficient using several different methods, and compare our numerical solutions for the parallel diffusion coefficient to the analytical forms derived earlier. We find the numerical solution to the diffusion coefficient for both the standard and modified Fokker-Planck equations agrees with that of Shalchi for the mean squared displacement method of computing the diffusion coefficient. However, we also show the numerical solution agrees with that of Litvinenko and Shalchi and Danos when calculating the diffusion coefficient via the velocity correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The five-point bootstrap

We study five-point correlation functions of scalar operators in d-dimensional conformal field theories. We develop a new approach to computing the five-point conformal blocks for exchanged primary operators of arbitrary spin by introducing a generalization of radial coordinates, using an appropriate ansatz, and perturbatively solving two quadratic Casimir differential equations. We then study five-point correlators 〈σσϵσσ〉 in the critical 3d Ising model. We truncate the operator product expansions (OPEs) in the correlator by including a finite number of primary operators with conformal dimension below a cutoff ∆ ⩽ ∆ cutoff . We then compute several OPE coefficients involving ϵ and two spinning operators by demanding that the truncated correlator approximately satisfies the crossing relation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Einstein gravity 3-point functions from conformal field theory

We report on stress tensor correlation functions in four-dimensional conformal field theories with large N and a sparse spectrum. Theories in this class are expected to have local holographic duals, so effective field theory in anti-de Sitter implies that the stress tensor sector should exhibit universal, gravity-like behavior. At the linearized level, the hallmark of locality in the emergent geometry is that stress tensor three-point functions $\langle$T T T $\rangle$, normally specified by three constants, should approach a universal structure controlled by a single parameter as the gap to higher spin operators is increased. We demonstrate this phenomenon by a direct CFT calculation. Stress tensor exchange, by itself, violates causality and unitarity unless the three-point functions are carefully tuned, and the unique consistent choice exactly matches the prediction of Einstein gravity. Under some assumptions about the other potential contributions, we conclude that this structure is universal, and in particular, that the anomaly coefficients satisfy a ≈ c as conjectured by Camanho et al. The argument is based on causality of a four-point function, with kinematics designed to probe bulk locality, and invokes the chaos bound of Maldacena, Shenker, and Stanford.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

Bastnasite is a fluoro-carbonate mineral that is the largest source of rare earth elements such as Y, La, and Ce. With increasing demand for REE in many emerging technologies, there is an urgent need for improving the efficiency of ore beneficiation by froth flotation. In order to design improved flotation agents that can selectively bind to the mineral surface, a fundamental understanding of the bulk and surface properties of bastnäsite is essential. Density functional theory calculations using the PBEsol exchange correlation functional and the DFT-D3 dispersion correction reveal that the most stable form of La-bastnäsite is isomorphic to the structure of Ce-bastnäsite belonging to the $P\bar{62}c$ space group, while the Inorganic Crystal Structure Database structure in the $P\bar{62}m$ space group is ca. 11.3 kJ/mol higher in energy per LaFCO 3 formula unit. We report powder X-ray diffraction measurements on synthetic of La-bastnäsite to support these theoretical findings. Six different surfaces are studied by DFT, namely [$10\bar{10}$], [0001], [$10\bar{11}$], [$10\bar{12}$], [$10\bar{14}$] and [$11\bar{22}$]. Among these, the [$10\bar{10}$] surface is the most stable with a surface energy of 0.73 J/m 2 in vacuum and 0.45 J/m 2 in aqueous solution. We predicted the shape of a La-bastnäsite nanoparticle via thermodynamic Wulff construction to be a hexagonal prism with [$10\bar{10}$] and [0001] facets, chiseled at its ends by the [$10\bar{11}$] and [$10\bar{12}$] facets. The average surface energy of the nanoparticle in the gas phase is estimated to be 0.86 J/m 2 , in good agreement with a value of 1.11 J/m 2 measured by calorimetry. The calculated adsorption energy of a water molecule varies widely with the surface plane and specific adsorption sites on a given surface. Moreover, the first layer of water molecules is predicted to adsorb strongly on the La-bastnäsite surface, in agreement with water adsorption calorimetry experiments. Our work provides an important step towards a detailed atomistic understanding of the bastnäsite water interface and designing collector molecules that can bind specifically to bastnäsite.

36 MATERIALS SCIENCE↗
DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗
DOE OSTI2017

Structure and lifetimes in ionic liquids and their mixtures

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report here radial distribution functions, their number integrals, and various time–correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion–ion coordination numbers whereas the water–ion and water–water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Properties of a finite fully spin-polarized free homogeneous one-dimensional electron gas

The homogeneous electron gas model has been quite successful to predict the bulk properties of systems of electrons at various densities. In many occasions, a simplified free homogeneous electron gas model represents a powerful first approximation to a real system. Despite our considerable knowledge on the bulk properties of a homogeneous electron gas, advances in nanoscience and nanotechnology call for a greater effort to understand the opposite limit of small finite systems of electrons with size-dependent properties. In this work, we provide a detailed description of the properties of a finite fully spin-polarized (spinless) free homogeneous one-dimensional electron gas, the simplest of the free homogeneous electron gases. We derive exact analytical results for various quantities such as the one-particle density function, two-particle density function, one-particle density matrix, pair correlation function and energy of finite systems with an arbitrary number of electrons. The results obtained provide a detailed view on how various quantities corresponding to a finite system approach their bulk (thermodynamic limit) value.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T)

A systematic density functional theory study including 17 exchange-correlation functionals was performed on different types of superhalogens with high level coupled-cluster single double including perturbative triple excitations (CCSD(T)) results as the reference. The superhalogens selected here cover the ranges from mononuclear to polynuclear structures and from structures with halogen-atom ligands to those with non-halogen ligands, e.g., [MgX{sub 3}]{sup −}, [Mg{sub 2}X{sub 5}]{sup −}, and [Mg{sub 3}X{sub 7}]{sup −} (X = F, Cl, CN). It is clearly indicated that three double-hybrid functionals B2T-PLYP, B2GP-PLYP, B2K-PLYP as well as the range-separated hybrid functional ωB97X are capable of providing results which approach the accuracy at the CCSD(T) level. The basis set effect is usually moderate and, in most cases, it is enough to utilize the basis set of triple-ξ quality, e.g., Def2-TZVP. In addition, the results of the HF and MP2 method are also acceptable here, especially for polynuclear superhalogens where CCSD(T) is probably unpractical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

On compensation in Si-doped AlN

Controllable n-type doping over wide ranges of carrier concentrations in AlN, or Al-rich AlGaN, is critical to realizing next-generation applications in high-power electronics and deep UV light sources. Silicon is not a hydrogenic donor in AlN as it is in GaN; despite this, the carrier concentration should be controllable, albeit less efficiently, by increasing the donor concentration during growth. At low doping levels, an increase in the Si content leads to a commensurate increase in free electrons. Problematically, this trend does not persist to higher doping levels. In fact, a further increase in the Si concentration leads to a decrease in free electron concentration; this is commonly referred to as the compensation knee. While the nature of this decrease has been attributed to a variety of compensating defects, the mechanism and identity of the predominant defects associated with the knee have not been conclusively determined. Density functional theory calculations using hybrid exchange-correlation functionals have identified V Al + n Si Al complexes as central to mechanistically understanding compensation in the high Si limit in AlN, while secondary impurities and vacancies tend to dominate compensation in the low Si limit. The formation energies and optical signatures of these defects in AlN are calculated and utilized in a grand canonical charge balance solver to identify carrier concentrations as a function of Si content. The results were found to qualitatively reproduce the experimentally observed compensation knee. Furthermore, these calculations predict a shift in the optical emissions present in the high and low doping limits, which is confirmed with detailed photoluminescence measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Liquid-Liquid Transition in Water from First Principles

A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. Here, we used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Band and Impurity States in Dimond with the (MV){sup –} (M = Si, Ge, Sn) Centers Based on ab Initio Calculations

Ab initio calculations were used to determine the structure, electronic zone dispersion, partial (atomic and orbital) densities of states, and levels of impurity–vacancy cluster (MV){sup –} (M = Si, Ge, Sn) in diamond. Wavefunctions were determined in the density functional theory approximation using hybrid exchange-correlation functional, localized basis set of Gaussians, and a supercell consisting of 192 atoms. Results are compared with data on undoped diamond and with experimental results. The dependence of the direct and indirect energy gap on the cluster type is discussed. Calculations are carried out taking into account the spin–orbit interaction to identify impurity levels in the valence band. The effect of electron–electron interaction on the position of impurity levels is discussed. The dominant contribution of the d orbitals to the density of states at the impurity level in all clusters is detected.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Monte Carlo simulation of the classical two-dimensional one-component plasma

A Monte Carlo simulation, lattice dynamics in the harmonic approximation, and solution of the hypernetted chain equation are used to study the classical two-dimensional one-component plasma. A fluid phase is found for a specified dimensionless quantity, and a solid phase for higher values of this quantity. It is reported that the solid phase shows directional long range order, noting that in the solid phase positional long range order is lost as the thermodynamic limit is approached. Finally, the results of calculations of the thermodynamic functions and one- and two-particle correlation functions are presented.

Gann, R. C.↗
NASA NTRS1986

Remote sensing of Earth Terrain

The Mueller matrix and polarization covariance matrix for polarimetric radar systems were studied. The clutter is modelled by a layer of random permittivity, described by a three dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model is applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. It is found that 8 out of 16 elements of the Mueller matrix are identically zero, corresponding to a covariance matrix with four zero elements. Theoretical predictions are matched with experimental data for vegetation fields. A general mixing formula is derived for discrete scatterers immersed in a host medium. The inclusion particles are assumed to be ellipsoidal. The electric field inside the scatterers is determined by quasistatic analysis, assuming the diameter of the inclusion particles to be much smaller than the wavelength. The results are applicable to general multiphase mixtures.

Kong, J. A.↗
NASA NTRS1986

Radar scene generation for tactical decision aids

The Mueller matrix and polarization covariance matrix for polarimetric radar systems was studied. The clutter was modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model was applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. Theoretical predictions are matched with experimental data for vegetation fields. The strong fluctuation theory was used to derive the backscattering cross sections. A two-layer anisotropic random medium model was developed for the active and passive microwave remote sensing of ice fields. A three-layer random medium model was adopted to study the volume scattering effects for the active and passive microwave remote sensing of snow-covered ice fields.

Kong, J. A.↗
NASA NTRS1987

Theoretical models for polarimetric radar clutter

The Mueller matrix and polarization covariance matrix are described for polarimetric radar systems. The clutter is modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model is applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. It is found that 8 out of 16 elements of the Mueller matrix are identically zero, corresponding to a covariance matrix with four zero elements. Theoretical predictions are matched with experimental data for vegetation fields.

Borgeaud, M.↗
DOE OSTI2016

Imprints of massive primordial fields on large-scale structure

Attention has focussed recently on models of inflation that involve a second or more fields with a mass near the inflationary Hubble parameter H, as may occur in supersymmetric theories if the supersymmetry-breaking scale is not far from H. Quasi-single-field (QsF) inflation is a relatively simple family of phenomenological models that serve as a proxy for theories with additional fields with masses m∼ H. Since QsF inflation involves fields in addition to the inflaton, the consistency conditions between correlations that arise in single-clock inflation are not necessarily satisfied. As a result, correlation functions in the squeezed limit may be larger than in single-field inflation. Scalar non-Gaussianities mediated by the massive isocurvature field in QsF have been shown to be potentially observable. These are especially interesting since they would convey information about the mass of the isocurvature field. Here we consider non-Gaussian correlators involving tensor modes and their observational signatures. A physical correlation between a (long-wavelength) tensor mode and two scalar modes (tss), for instance, may give rise to local departures from statistical isotropy or, in other words, a non-trivial four-point function. The presence of the tensor mode may moreover be inferred geometrically from the shape dependence of the four-point function. We compute tss and stt (one soft curvature mode and two hard tensors) bispectra in QsF inflation, identifying the conditions necessary for these to 'violate' the consistency relations. We find that while consistency conditions are violated by stt correlations, they are preserved by the tss in the minimal QsF model. Our study of primordial correlators which include gravitons in seeking imprints of additional fields with masses m∼ H during inflation can be seen as complementary to the recent ''cosmological collider physics'' proposal.

79 ASTRONOMY AND ASTROPHYSICS↗