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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

High antiferromagnetic transition temperature of a honeycomb compound SrRu 2 O 6

We study the high-temperature magnetic order in a quasi-two-dimensional honeycomb compound SrRu 2 O 6 by measuring magnetization and neutron powder diffraction with both polarized and unpolarized neutrons. SrRu 2 O 6 crystallizes into the hexagonal lead antimonate (PbSb 2 O 6 , space group P31m) structure with layers of edge-sharing RuO6 octahedra separated by Sr 2+ ions. SrRu 2 O 6 is found to order at T N = 565 K with Ru moments coupled antiferromagnetically both in plane and out of plane. The magnetic moment is 1.30(2) μ B /Ru at room temperature and is along the crystallographic c axis in the G-type magnetic structure. We perform density functional calculations with constrained random-phase approximation (RPA) to obtain the electronic structure and effective intra- and interorbital interaction parameters. The projected density of states shows strong hybridization between Ru 4d and O 2p. By downfolding to the target t 2g bands we extract the effective magnetic Hamiltonian and perform Monte Carlo simulations to determine the transition temperature as a function of interand intraplane couplings. We find a weak interplane coupling, 3% of the strong intraplane coupling, permits three-dimensional magnetic order at the observed T N .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Approximating Trajectory Constraints With Machine Learning – Microgrid Islanding With Frequency Constraints

Here, we introduce deep earning aided constraint encoding to tackle the frequency-constraint microgrid scheduling problem. The nonlinear function between system operating condition and frequency nadir is approximated by using a neural network, which admits an exact mixed-integer formulation (MIP). This formulation is then integrated with the scheduling problem to encode the frequency constraint. With the stronger representation power of the neural network, the resulting commands can ensure adequate frequency response in a realistic setting in addition to islanding success. The proposed method is validated on a modified 33-node system. Successful islanding with a secure response is simulated under the scheduled commands using a detailed three-phase model in Simulink. The advantages of our model are particularly remarkable when the inertia emulation functions from wind turbine generators are considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Empirical modeling of the storm time innermost magnetosphere using Van Allen Probes and THEMIS data: Eastward and banana currents

Abstract The structure of storm time currents in the inner magnetosphere, including its innermost region inside 4 R E , is studied for the first time using a modification of the empirical geomagnetic field model TS07D and new data from Van Allen Probes and Time History of Events and Macroscale Interactions during Substorms missions. It is shown that the model, which uses basis‐function expansions instead of ad hoc current modules to approximate the magnetic field, consistently improves its resolution and magnetic field reconstruction with the increase of the number of basis functions and resolves the spatial structure and evolution of the innermost eastward current. This includes a connection between the westward ring current flowing largely at and the eastward ring current concentrated at resulting in a vortex current pattern. A similar pattern coined ‘banana current’ was previously inferred from the pressure distributions based on the energetic neutral atom imaging and first‐principles ring current simulations. The morphology of the equatorial currents is dependent on storm phase. During the main phase, it is complex, with several asymmetries forming banana currents. Near SYM ‐ H minimum, the banana current is strongest, is localized in the evening‐midnight sector, and is more structured compared to the main phase. It then weakens during the recovery phase resulting in the equatorial currents to become mostly azimuthally symmetric.

Stephens, G. K.↗
DOE OSTI2015

Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd)

Using first principles density functional theory (DFT) calculations within GGA and GGA+U approximations we studied both ferromagnetic (FM) and antiferromagnetic (AFM) phases of zircon type RCrO{sub 4} (R= Dy, Ho, Gd) oxides. We estimated and compared the 3d-4f exchange interaction strengths J between the nearest neighbor R{sup 3+} and Cr{sup 5+} ions for R=Dy, Gd. Our results predict that DyCrO{sub 4}, GdCrO{sub 4} and HoCrO{sub 4} have ferromagnetic ground state which is consistent with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Interplay between gadolinium dopants and oxygen vacancies in HfO{sub 2}: A density functional theory plus Hubbard U investigation

The influence of gadolinium (Gd) doping on the oxygen vacancy (V{sub O}) in monoclinic HfO{sub 2} have been studied by the first-principles calculations within the spin-polarized generalized gradient approximation plus Hubbard U approach. It is found that the Gd dopant and V{sub O} show strong attractive interaction, resulting in a cooperative effect that the substitution of Gd for Hf (Gd{sub Hf}) would increase the probability of oxygen vacancies generation and vice versa. The Gd{sub Hf} is more energetically favorable to be next to the vacancy site of a three-coordinated oxygen (O3), forming a complex defect Gd{sub Hf} + V{sub O}. A single Gd{sub Hf} acts a hole donor and passivates the defect states of V{sub O}. Our results suggest that the decrease of the V{sub O}-related defect states observed in the photoluminescence spectra of Gd-HfO{sub 2} is because Gd doping passivates the defect states of V{sub O}, rather than caused by decrease of V{sub O} concentration. Our findings would clarify the debate about the influence of Gd doping on the oxygen vacancies in HfO{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Water transport through functionalized nanotubes with tunable hydrophobicity

Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We consider single-file motion of TIP3P water through narrow channels of (6,6) CNTs with varying fractions (f) of hydrophilic atoms. Various arrangements of hydrophilic atoms are used to create heterogeneous nanotubes with separate hydrophobic/hydrophilic domains along the tube as well as random mixtures of the two types of atoms. The water occupancy inside the nanotube channel is found to vary nonlinearly as a function of f, and a small fraction of hydrophilic atoms (f ≈ 0.4) are sufficient to induce spontaneous and continuous filling of the nanotube. Interestingly, the average number of water molecules inside the channel and water flux through the nanotube are less sensitive to the specific arrangement of hydrophilic atoms than to the fraction, f. Two different regimes are observed for the water flux dependence on f – an approximately linear increase in flux as a function of f for f < 0.4, and almost no change in flux for higher f values, similar to the change in water occupancy. We are able to define an effective interaction strength between nanotube atoms and water's oxygen, based on a linear combination of interaction strengths between hydrophobic and hydrophilic nanotube atoms and water, that can quantitatively capture the observed behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

RELATIVISTIC EQUATION OF STATE FOR CORE-COLLAPSE SUPERNOVA SIMULATIONS

We construct the equation of state (EOS) of dense matter covering a wide range of temperature, proton fraction, and density for the use of core-collapse supernova simulations. The study is based on the relativistic mean-field (RMF) theory, which can provide an excellent description of nuclear matter and finite nuclei. The Thomas-Fermi approximation in combination with assumed nucleon distribution functions and a free energy minimization is adopted to describe the non-uniform matter, which is composed of a lattice of heavy nuclei. We treat the uniform matter and non-uniform matter consistently using the same RMF theory. We present two sets of EOS tables, namely EOS2 and EOS3. EOS2 is an update of our earlier work published in 1998 (EOS1), where only the nucleon degree of freedom is taken into account. EOS3 includes additional contributions from {Lambda} hyperons. The effect of {Lambda} hyperons on the EOS is negligible in the low-temperature and low-density region, whereas it tends to soften the EOS at high density. In comparison with EOS1, EOS2 and EOS3 have an improved design of ranges and grids, which covers the temperature range T = 0.1-10{sup 2.6} MeV with the logarithmic grid spacing {Delta}log{sub 10}(T/[MeV]) = 0.04 (92 points including T = 0), the proton fraction range Y{sub p} = 0-0.65 with the linear grid spacing {Delta}Y{sub p} = 0.01 (66 points), and the density range {rho}{sub B} 10{sup 5.1}-10{sup 16} g cm{sup -3} with the logarithmic grid spacing {Delta}log{sub 10}({rho}{sub B}/[g cm{sup -3}]) = 0.1 (110 points).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods

The key goals of this project were as follows: 1) Analysis and benchmarks of electron correlation effects recovered in the fixed-node approximation that is inherent to quantum Monte Carlo (QMC) method as applied to metallic states; 2) development of new algorithms for electron spin-degrees of freedom to be treated as explicit quantum variables; 3) designing electronic structure QMC algorithm for efficient evaluation of spin-orbit effects in systems with heavy atoms; 4) adapting the algorithm to complex wave functions and developing corresponding fixed-phase approximation; 5) design and testing of algorithm for valence-only non-local spin-orbit operators; 6) analysis of fixed-node vs fixed-phase errors and their comparisons. The key accomplishments: i) We carried out a systematic study of Li systems by the fixed-node diffusion Monte Carlo method. This involved Li atom, molecule, cluster and solid calculated by the full range of QMC methods including fixed-node QMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A DYNAMIC DENSITY FUNCTIONAL THEORY APPROACH TO DIFFUSION IN WHITE DWARFS AND NEUTRON STAR ENVELOPES

We develop a multicomponent hydrodynamic model based on moments of the Born–Bogolyubov–Green–Kirkwood–Yvon hierarchy equations for physical conditions relevant to astrophysical plasmas. These equations incorporate strong correlations through a density functional theory closure, while transport enters through a relaxation approximation. This approach enables the introduction of Coulomb coupling correction terms into the standard Burgers equations. The diffusive currents for these strongly coupled plasmas is self-consistently derived. The settling of impurities and its impact on cooling can be greatly affected by strong Coulomb coupling, which we show can be quantified using the direct correlation function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Rigorous Data Fusion for Computationally Expensive Simulations

This manuscript comprises the final report for the 1-year, FY19 LDRD project "Rigorous Data Fusion for Computationally Expensive Simulations," wherein an alternative approach to Bayesian calibration was developed based a new sampling technique called VoroSpokes. Vorospokes is a novel quadrature and sampling framework defined with respect to Voronoi tessellations of bounded domains in $R^d$ developed within this project. In this work, we first establish local quadrature and sampling results on convex polytopes using randomly directed rays, or spokes, to approximate the quantities of interest for a specified target function. A theoretical justification for both procedures is provided along with empirical results demonstrating the unbiased convergence in the resulting estimates/samples. The local quadrature and sampling procedures are then extended to global procedures defined on more general domains by applying the local results to the cells of a Voronoi tessellation covering the domain in consideration. We then demonstrate how the proposed global sampling procedure can be used to define a natural framework for adaptively constructing Voronoi Piecewise Surrogate (VPS) approximations based on local error estimates. Finally, we show that the adaptive VPS procedure can be used to form a surrogate model approximation to a specified, potentially unnormalized, density function, and that the global sampling procedure can be used to efficiently draw independent samples from the surrogate density in parallel. The performance of the resulting VoroSpokes sampling framework is assessed on a collection of Bayesian inference problems and is shown to provide highly accurate posterior predictions which align with the results obtained using traditional methods such as Gibbs sampling and random-walk Markov Chain Monte Carlo (MCMC). Importantly, the proposed framework provides a foundation for performing Bayesian inference tasks which is entirely independent from the theory of Markov chains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase

Using density-functional theory in combination with the direct force method and molecular dynamics we investigate the vibrational properties of a binary Cr-Re σ-phase. In the harmonic approximation, we have computed phonon dispersion curves and density of states, evidencing structural and chemical effects. We found that the σ-phase is mechanically unstable in some configurations, for example, when all crystallographic sites are occupied by Re atoms. By using a molecular-dynamics-based method, we have analysed the anharmonicity in the system and found negligible effects (∼0.5 kJ/mol) on the Helmholtz energy of the binary Cr-Re σ-phase up to 2000 K (∼0.8T{sub m}). Finally, we show that the vibrational contribution has significant consequences on the disordering of the σ-phase at high temperature.

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

Spatiotemporal optical pulse transformation by a resonant diffraction grating

The diffraction of a spatiotemporal optical pulse by a resonant diffraction grating is considered. The pulse diffraction is described in terms of the signal (the spatiotemporal incident pulse envelope) passage through a linear system. An analytic approximation in the form of a rational function of two variables corresponding to the angular and spatial frequencies has been obtained for the transfer function of the system. A hyperbolic partial differential equation describing the general form of the incident pulse envelope transformation upon diffraction by a resonant diffraction grating has been derived from the transfer function. A solution of this equation has been obtained for the case of normal incidence of a pulse with a central frequency lying near the guided-mode resonance of a diffraction structure. The presented results of numerical simulations of pulse diffraction by a resonant grating show profound changes in the pulse envelope shape that closely correspond to the proposed theoretical description. The results of the paper can be applied in creating new devices for optical pulse shape transformation, in optical information processing problems, and analog optical computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Maxwell–Boltzmann statistics of the quantum ideal gas in the canonical ensemble

Abstract The Maxwell–Boltzmann statistics of the quantum ideal gas is studied through the canonical partition function by exactly counting discrete quantum states without the continuum approximation. Analytic expressions for energy, pressure, entropy, and heat capacity are expressed in terms of Jacobi theta functions and complete elliptic integrals. The results show typical effects of discrete energy levels in the low temperature limit while they reproduce thermodynamics of the classical ideal gas in the high temperature limit.

Mechanics↗
DOE OSTI2017

LSMS

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Eisenbach, Markus↗
DOE OSTI2017

Analytical trial functions for modelling a two-dimensional Bose condensate

Approximate analytical solutions to the time-independent two-dimensional Gross–Pitaevsky equation are obtained by a variational method. The solutions found are compared with the results of direct numerical calculations. The accuracy of analytical solutions is determined under various conditions of the problem, primarily the degree of nonlinear interaction of atoms in a Bose condensate. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Machine-learning-based inversion of nuclear responses

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory

A link between density and pair density functional theories is presented. Density and pair density scaling are used to derive the Euler equation in both theories. Density scaling provides a constructive way of obtaining approximations for the Pauli potential. The Pauli potential (energy) of the density functional theory is expressed as the difference of the scaled and original exchange-correlation potentials (energies).

74 ATOMIC AND MOLECULAR PHYSICS↗