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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Thermal characteristics of Apollo 16 lunar fines

The vacuum thermal conductivity of the Apollo 16 fines is presented as a function of temperature for the approximate range of diurnal temperatures on the moon. The density used is 1500 kg/cu m, which is approximately the density of the core tube samples returned from the landing site. The thermal diffusivity was calculated from the conductivity, density and specific heat and is also presented. These properties along with the reflectance and emittance are used in a calculation of temperature in the lunar surface layer.

Cremers, C. J.↗
NASA NTRS1974

Thermal conductivity of Apollo 16 lunar fines

The vacuum thermal conductivity of the Apollo 16 fines is presented as a function of temperature for the approximate range of diurnal temperatures on the moon. The density used is 1500 kg/cu m, which is approximately the density of the core-tube samples returned from the landing site. The thermal diffusivity was calculated from the conductivity, density, and specific heat and is also presented.

Cremers, C. J.↗
NASA NTRS1978

Critical currents in sputtered PbMo6S8

Critical currents in sputtered Chevrel-phase lead molybdenum sulfide have been measured at several temperatures as a function of applied magnetic field up to 19 T. A critical current density of approximately 50 million A/sq m was obtained at 15 T and 1.8 K, and the effective upper critical field was estimated to be 30 T. The pinning force at low fields was found to be dependent on the amount of free lead.

Alterovitz, S. A.↗
NASA NTRS1992

New explicit equations for the accurate calculation of the growth and evaporation of hydrometeors by the diffusion of water vapor

The traditional explicit growth equation has been widely used to calculate the growth and evaporation of hydrometeors by the diffusion of water vapor. This paper reexamines the assumptions underlying the traditional equation and shows that large errors (10-30 percent in some cases) result if it is used carelessly. More accurate explicit equations are derived by approximating the saturation vapor-density difference as a quadratic rather than a linear function of the temperature difference between the particle and ambient air. These new equations, which reduce the error to less than a few percent, merit inclusion in a broad range of atmospheric models.

Srivastava, R. C.↗
NASA NTRS1998

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

Moore, C. E.↗
NASA NTRS2001

Constituent Effects on the Stress-Strain Behavior of Woven Melt-Infiltrated SiC Composites

The stress-strain behavior of 2D woven SiC fiber reinforced, melt-infiltrated SiC matrix composites with BN interphases were studied for composites fabricated with different fiber tow ends per unit length, different composite thickness, and different numbers of plies. In general, the stress-strain behavior, i.e., the 'knee' in the curve and the final slope of the stress-strain curve, was controlled by the volume fraction of fibers. Some of the composites exhibited debonding and sliding in between the interphase and the matrix rather than the more common debonding and sliding interface between the fiber and the interphase. Composites that exhibited this 'outside debonding' interface, in general, had lower elastic moduli and higher ultimate strains as well as longer pull-out lengths compared to the 'inside debonding' interface composites. Stress-strain curves were modeled where matrix crack formation as a function of stress was approximated from the acoustic emission activity and the measured crack density from the failed specimens. Interfacial shear strength measurements from individual fiber push-in tests were in good agreement with the interfacial shear strength values used to model the stress-strain curves.

Morscher, Gregory N.↗
NASA NTRS2003

Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

Good, Brian↗
DOE OSTI2026

Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions

We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic hydrogen. Both methods avoid empirical Hubbard U parameters and are free from double-counting issues. CMRT employs a Gutzwiller-type approximation that enables efficient calculations, while GCGM goes beyond this approximation to achieve higher accuracy at higher computational cost. By benchmarking against available quantum Monte Carlo (QMC) results, we demonstrate that while both methods are more accurate than the widely used density-functional theory, GCGM systematically captures additional correlation energy missing in CMRT, leading to significantly improved total energy predictions. We also show that by including the correlation energy Ec from local density approximation in the CMRT calculation, CMRT + E c produces energy in better agreement with the QMC results in these hydrogen lattice systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Optical conductivity of the two-dimensional Hubbard model: Vertex corrections, emergent Galilean invariance, and the accuracy of the single-site dynamical mean field approximation

We compute the frequency-dependent conductivity of the two-dimensional square lattice Hubbard model at zero temperature as a function of density to second order in the interaction strength, and compare the results to the predictions of single-site dynamical mean field theory computed at the same order. We find that despite the neglect of vertex corrections, the single-site dynamical mean field approximation produces semiquantitatively accurate results for most carrier concentrations, but fails qualitatively for the nearly empty or nearly filled band cases where the model exhibits an emergent Galilean invariance. The DMFT approximation also becomes qualitatively inaccurate very near half filling if nesting is important.

2-dimensional systems↗
NASA NTRS1999

Effective Forces Between Colloidal Particles

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Tehver, Riina↗
DOE OSTI2021

An investigation of high entropy alloy conductivity using first-principles calculations

The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al x CoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV x W. Furthermore, the calculated resistivity trends are also explained using theoretical arguments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Weak bosons as partons below 10 TeV partonic center-of-momentum

We investigate the modeling of weak boson number densities for leptons and hadrons in practical calculations in the Standard Model. Working in the framework of the Effective $W$ Approximation (EWA) and in $R_\xi$ and axial gauges, we derive the unrenormalized, tree-level parton number density functions for weak bosons from massless leptons at next-to-leading power in the collinear expansion. Corrections exhibit a number of properties, including those conjectured but never universally derived. Parallels with heavy quark factorization are also found. We avoid pathologies through a novel set of kinematical consistency conditions. When satisfied, good agreement between the full and approximated matrix elements is achieved. Findings suggest that the EWA may be testable at the Large Hadron Collider with $450$ fb$^{-1}$ luminosity of same-sign $WW$ scattering data at $\sqrt{s}=13.6$ TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

First-principles study of L -shell iron and chromium opacity at stellar interior temperatures

Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Isogeometric large-eddy simulations of turbulent particle-laden flows

In recent years, isogeometric analysis (IGA) has attracted significant attention from the computational mechanics community due to its ability to integrate design and analysis. Besides, IGA is also a higher-order discretization technique for solving partial differential equations, showing high approximation capability per degree of freedom. In this paper, we extend the application realm of IGA to particle-laden flows based on Eulerian–Eulerian description that couples Navier–Stokes equations with a density transport equation through a Boussinesq approximation. The coupled systems are solved by using quadratic non-uniform rational B-spline (NURBS) functions and a recently developed residual-based variational multiscale (VMS) formulation, which introduces coupling between the fine velocity scales and density equation residuals. We deploy the proposed approach to perform large-eddy simulations (LES) of dilute particle-laden flows over a flat surface at Reynolds number = 10,000. We compare the simulation results against direct numerical simulation (DNS) results from the literature. We find that combining VMS and IGA, the proposed approach enables accurate prediction of a wide range of flow/particle statistics with a relatively lower mesh resolution.

Mathematics↗
DOE OSTI2021

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

For this work, we calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly hybrids. In the category of LC functionals, we examined both those with meta ingredients (i.e., that depend on the kinetic energy density) and those without them. The LC-hybrid meta functionals examined are M11, revM11, M11plus, and ωB97M-V. The reference data used to assess accuracy consist of 95 molecules and 4 atoms in the GW100 set. The two methods studied are the ΔSCF method (involving the difference of neutral and cation self-consistent field (SCF) energies) and the ionization energy theorem (involving the orbital energy of the highest occupied molecular orbital, HOMO). We calculated linear correlation coefficients (r 2 ) and mean absolute deviations (MADs) between each approach and the reference VIE value from the CCSD(T)/def2-TZVPP level of theory. We compared the new LC-hybrid meta calculations to calculations with the 10 functionals in a previous VIE study by Brémond et al. and to the calculations with LC-BLYP (LC-Becke, Lee–Yang–Parr), CAM-B3LYP (Coulomb-attenuating-method Becke-3-parameter Lee–Yang–Parr), LC-ωHPBE, and ωB97X-D. The results show that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation of ionization energy theorem VIEs with the reference data; the LC-ωHPBE functional also does quite well in this test. This is very encouraging and indicates that LC-hybrid meta functionals would be the best starting points for the tuning strategy that has been shown to be a very good procedure for improving time-dependent density functional calculations, and it also helps explain the good success of LC-hybrid meta functionals for molecular excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Fresnel zone plate point spread function approximation for zeroth order mitigation in millimetric field of view x-ray imaging

High spatial and temporal resolution x-ray radiography images are required at the National Ignition Facility (NIF) for high-energy density experiments. One technique that is in development to achieve the required resolution uses Fresnel zone plate (FZP) optics to image an object that is backlit by an x-ray source. The multiple FZP diffraction orders do not focus on the same plane, which increases the background and reduces the contrast. Understanding the point spread function of the different diffraction orders will allow the prediction of the expected background using simulations. We find that the two-dimensional point spread function of the FZP can be approximated by the addition of a sharp Gaussian with a disk. This allowed for the estimation of the background in NIF experimental images of Rayleigh–Taylor spikes and their interpretation. An alternative design of FZP is discussed to allow the inclusion of a zeroth order blocker to reduce the background.

Do, A. (ORCID:0000000174372147)↗
DOE OSTI2020

Electronic structure, magnetic properties, and exchange splitting of gadolinium intermetallics

Here, we report here the electronic structure calculations of the magnetic moment, magneto-crystalline anisotropy energy (MAE), and density of states (DOS) of Gd-metal, GdAl 2 , GdAl 3 , GdCo 2 , GdCo 3 , and GdCo 5 . From the DOS, the exchange splitting energy is derived to map ferrimagnetic to paramagnetic phase transition (Curie temperature, T C ). The employed theoretical method here is based on advanced density functional theory, specifically the linearized augmented plane wave method (LAPW) within the local spin density approximation (LSDA), including spin–orbit coupling (SOC) and Hubbard model parameter (U). DOS analysis of both Gd-Al and Gd-Co systems reveals a strong correlation between exchange splitting energy and T C . The Gd-Co system exhibits an enormous exchange splitting energy among Co-3d electrons, vastly overwhelming the vanishing Gd 5d exchange splitting. Finally, these findings suggest that exchange splitting of Co-3d electrons plays a key role in the ground state magnetism and magnetic transition temperatures in these materials.

36 MATERIALS SCIENCE↗