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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mapping the space of quasisymmetric stellarators using optimized near-axis expansion

A method is demonstrated to rapidly calculate the shapes and properties of quasi-axisymmetric and quasi-helically symmetric stellarators. In this approach, optimization is applied to the equations of magnetohydrodynamic equilibrium and quasisymmetry, expanded in the small distance from the magnetic axis, as formulated by Garren & Boozer [ Phys. Fluids B, vol. 3, 1991, p. 2805]. Due to the reduction of the equations by the expansion, the computational cost is significantly reduced, to times of the order of 1 cpu second, enabling wide and high-resolution scans over parameter space. In contrast to traditional stellarator optimization, here, the cost function serves to maximize the volume in which the expansion is accurate. A key term in the cost function is $\| \boldsymbol {\nabla }\boldsymbol B \|$ , the norm of the magnetic field gradient, to maximize scale lengths in the field. Using this method, a database of $5\times 10^5$ optimized configurations is calculated and presented. Quasisymmetric configurations are observed to exist in continuous bands, varying in the ratio of the magnetic axis length to average major radius. Several qualitatively new types of configuration are found, including quasi-helically symmetric fields in which the number of field periods is two or more than six.

Landreman, Matt (ORCID:000000027233577X)↗
DOE OSTI2017

Heat Flux for a Relativistic Dilute Bidimensional Gas

Relativistic kinetic theory predicts substantial modifications to the dissipation mechanisms of a dilute gas. For the heat flux, these include (in the absence of external forces) a correction to the thermal conductivity and the appearance of a new, purely relativistic, term proportional to the density gradient. In this work we obtain such constitutive equation for the particular case of a bidimensional gas. The calculation is based on the Chapman–Enskog solution to the relativistic Boltzmann equation and yields analytical expressions for the corresponding transport coefficients, which are evaluated for the particular case of hard disks. These results will be useful for numerical simulations and may be applied to bidimensional non-dense materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Analytically differentiable metrics for phase stability

Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of the residual driving force, a metric for measuring phase stability used in CALPHAD model optimization, with respect to overall system and individual phase compositions. Applied examples – calculating heat capacity in the Al-Fe system, thermodynamic factors in the Nb-V-W system, and residual driving force derivatives in the Ni-Ti system – demonstrate the versatility, accuracy, and extensibility of this method. Using the developed method, residual driving force gradients can be applied directly in CALPHAD model optimizers, as well as in materials design frameworks, to identify regions of phase stability with an efficient, gradient-based approach.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Eulerian finite element implementations of a dislocation density-based continuum model

In Eulerian finite element simulations, the mesh moves relative to the material. After every change of position between the mesh and the material, the state variables are interpolated to the new mesh position, which is referred to as advection. Large strain crystal plasticity models are based on the multiplicative decomposition of the total deformation gradient. Further, the stress is evaluated as a function of the thermoelastic strain, temperature, and other state variables. Advection of tensor quantities, such as the strain, is coupled with possibly significant advection errors. In an effort to reduce the advection errors, we develop two rate forms of an established dislocation density-based continuum model. To that end, we replace the multiplicative decomposition of the deformation gradient with the additive decomposition of the velocity gradient, and define the stress rate instead of the total stress. The Eulerian implementation is compared with Lagrangian calculations, and two numerical examples with severe deformation levels are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions

The (meta)stability of low water activity sodium hydroxide/aluminate (Na + OH–/Al(OH) 4 –) electrolytes dictates kinetics in the Bayer process for aluminum refining and high-level nuclear waste processing. We utilized quasi-elastic neutron scattering (QENS) and proton nuclear magnetic resonance spectroscopy ( 1 H NMR) in extremely concentrated sodium aluminate solutions to investigate the picosecond (ps) to microsecond (ms) timescale motions of H-bearing species (Al(OH) 4 – monomers/clusters, OH– and H 2 O). In the QENS data, in contrast to typical liquids, no short-time translational diffusion was observed at 293 K, but two types of localized motions were found: (i) local backbone tumbling or a formation of large hydrated ion clusters on the order of 40–60 ps; and (ii) much slower, complex, and collective dynamics of the ensemble of H-bearing species on the order of 350–750 ps. Variable temperature, pulsed field gradient, diffusion-ordered 1H NMR was used to determine the ensemble translational motion along with relaxometry to calculate rotational correlation coefficients. The ensemble rotational correlation times were on the order of 184–300 ps from 1 H NMR, which is consistent with the timescale of the QENS components. Complementary molecular dynamics simulation of NaOH solutions exhibit extensive ion networks potentially responsible for the observed dynamical coupling of water with the motion of large hydrated ion clusters. Understanding these collective motions will aid in predicting the behavior of complex solutions during aluminum production and during nuclear waste processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Understanding ferromagnetism and optical absorption in 3d transition metal-doped cubic ZrO{sub 2} with the modified Becke-Johnson exchange-correlation functional

The electronic structure, magnetic, and optical properties in cubic crystalline phase of Zr{sub 1−x}TM{sub x}O{sub 2} (TM = V, Mn, Fe, and Co) at x = 6.25% are studied using density functional theory with the Generalized Gradient Approximation and the modified Becke-Johnson of the exchange-correlation energy and potential. In our calculations, the zirconia is a p-type semiconductor and has a large band gap. We evaluated the possibility of long-range magnetic order for transition metal ions substituting Zr. Our results show that ferromagnetism is the ground state in V, Mn, and Fe-doped ZrO{sub 2} and have a high value of energy in Mn-doped ZrO{sub 2}. However, in Co-doped ZrO{sub 2}, antiferromagnetic ordering is more stable than the ferromagnetic one. The exchange interaction mechanism has been discussed to explain the responsible of this stability. Moreover, it has been found that the V, Mn, and Fe transition metals provide half-metallic properties considered to be the leading cause, responsible for ferromagnetism. Furthermore, the optical absorption spectra in the TM -doped cubic ZrO{sub 2} are investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Asymptotic, multigroup flux reconstruction and consistent discontinuity factors

Recent theoretical work has led to an asymptotically derived expression for reconstructing the neutron flux from lattice functions and multigroup diffusion solutions. The leading-order asymptotic term is the standard expression for flux reconstruction, i.e., it is the product of a shape function, obtained through a lattice calculation, and the multigroup diffusion solution. The first-order asymptotic correction term is significant only where the gradient of the diffusion solution is not small. Inclusion of this first-order correction term can significantly improve the accuracy of the reconstructed flux. One may define discontinuity factors (DFs) to make certain angular moments of the reconstructed flux continuous across interfaces between assemblies in 1-D. Indeed, the standard assembly discontinuity factors make the zeroth moment (scalar flux) of the reconstructed flux continuous. The inclusion of the correction term in the flux reconstruction provides an additional degree of freedom that can be used to make two angular moments of the reconstructed flux continuous across interfaces by using current DFs in addition to flux DFs. Thus, numerical results demonstrate that using flux and current DFs together can be more accurate than using only flux DFs, and that making the second angular moment continuous can be more accurate than making the zeroth moment continuous.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

First-principles thermodynamic theory of Seebeck coefficients

To begin, thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice versa, enabling the direct conversion of thermal and electric energies. All existing first-principles calculations of Seebeck coefficients have been based on the Boltzmann kinetic transport theory. In this work, we present a fundamentally different method for the first-principles calculations of Seebeck coefficients without using any assumptions of the electron-scattering mechanism, being in contrast to the traditional theory by Cutler and Mott that shows the dependence of the Seebeck coefficient on the scattering mechanisms. It is shown that the Seebeck coefficient is a well-defined thermodynamic quantity that can be determined from the change in the chemical potential of electrons induced by the temperature change and thus can be computed solely based on the electronic density of states through first-principles calculations at different temperatures. The proposed approach is demonstrated using the prototype PbTe and SnSe thermoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Grayscale Digital Light Processing Gradient Printing for Stress Concentration Reduction and Material Toughness Enhancement

Avoiding stress concentrations is essential to achieve robust parts since failure tends to originate at such concentrations. With recent advances in multimaterial additive manufacturing, it is possible to alter the stress (or strain) distribution by adjusting the material properties in selected locations. Here, we investigate the use of grayscale digital light processing (g-DLP) 3D printing to create modulus gradients around areas of high stress. These gradients prevent failure by redistributing high stresses (or strains) to the neighboring material. The improved material distributions are calculated using finite element analysis. The much-enhanced properties are demonstrated experimentally for thin plates with circular, triangular, and elliptical holes. In conclusion, this work suggests that multimaterial additive manufacturing techniques like g-DLP printing provide a unique opportunity to create tougher engineering materials and parts.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-T-604: Dosimetric Dependence On the Collimator Angle in Prostate Volumetric Modulated Arc Therapy

Purpose: The purpose of this study is to investigate the dose-volume variations of planning target volume (PTV) and organs-at-risk (OARs) in prostate volumetric modulated arc therapy (VMAT) when using different collimator angles. It is because collimator angle awareness is essential for planner to produce an optimal prostate VMAT plan in a rational time. Methods: Single-arc VMAT plans at different collimator angles (0o, 15o, 30o, 45o, 60o, 75o and 90o) were created systematically using a Harold heterogeneous pelvis phantom. For each change of collimator angle, a new plan was re-optimized for that angle. The prescription dose was 78 Gy per 39 fractions. Conformity index (CI), homogeneity index (HI), gradient index, machine monitor unit, dose-volume histogram, the mean and maximum doses of the PTV were calculated and analyzed. On the other hand, dose-volume histogram, the mean and maximum doses of the OARs such as bladder, rectum and femoral heads for different collimator angles were determined from the plans. Results: There was no significance difference, based on the plan dose-volume evaluation criteria, found in the VMAT optimizations for all studied collimator angles. Higher CI and lower HI were found for the 45o collimator angle. In addition, the 15o collimator angle provided lower HI similar to the 45o collimator angle. The 75o and 90o collimator angle were found good for the rectum sparing, and the 75o and 30o collimator angle were found good for the right and left femur sparing, respectively. The PTV dose coverage for each plan was comparatively independent of the collimator angle. Conclusion: The dosimetric results in this study are useful to the planner to select different collimator angles to improve the PTV coverage and OAR sparing in prostate VMAT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

$$\Lambda $$ polarization in very high energy heavy ion collisions as a probe of the quark–gluon plasma formation and properties

Abstract We have studied the spin polarization of $$\Lambda $$ Λ hyperons in heavy ion collisions at center-of-mass energies $$\sqrt{s_\textrm{NN}}= 200$$ s NN = 200 GeV and $$\sqrt{s_\textrm{NN}}= 5.02$$ s NN = 5.02 TeV carried out at RHIC and LHC colliders. We have calculated the mean spin vector at local thermodynamic equilibrium, including all known first-order terms in the gradients of the thermo-hydrodynamic fields, assuming that the hadronization hypersurface has a uniform temperature. We have also included the feed-down contributions to the polarization of $$\Lambda $$ Λ stemming from the decays of polarized $$\Sigma ^*$$ Σ ∗ and $$\Sigma ^0$$ Σ 0 hyperons. The obtained results are in good agreement with the data. In general, the component of the spin vector along the global angular momentum, orthogonal to the reaction plane, shows strong sensitivity to the initial longitudinal flow velocity. Furthermore, the longitudinal component of the spin vector turns out to be very sensitive to the bulk viscosity of the plasma at the highest LHC energy. Therefore, the azimuthal dependence of spin polarization can effectively constrain the initial hydrodynamic conditions and the transport coefficients of the quark gluon plasma.

Physics↗
DOE OSTI2016

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

The effect of atmospheric water vapor on automatic classification of ERTS data

Absorption by atmospheric water vapor changes the spectral signatures collected by multispectral scanners if channels are not chosen to avoid the atmospheric water bands. For ERTS (Earth Resources Technology Satellite), the Multispectral Scanner band 7 (MSS 7, .8 to 1.1 micron) is the only band significantly affected. Line-by-line atmospheric absorption calculations showed that this effect can multiply the intensity by factors ranging from .77 to 1.0. If horizontal gradients in atmospheric water exist between training fields and the rest of the scene, errors are introduced in automatic classification of the imagery. The degradation of the classification of corn and soybeans was determined by using actual ERTS data and simulating the absorption effects on the MSS 7 band.

Pitts, D. E.↗
NASA NTRS1978

Effects of particle drift on cosmic ray transport. II - Analytical solution to the modulation problem with no latitudinal diffusion

An analytical solution to a model of the modulation of galactic cosmic rays in the presence of particle drifts is presented and discussed. The solution assumes an energy-independent radial diffusion coefficient proportional to distance and no latitudinal diffusion, and includes energy-independent particle drift velocities similar to those expected in a Parker spiral magnetic field with an equatorial current sheet. The solutions clearly demonstrate the large effects of drifts on the modulated cosmic-ray intensity. For values of the radial diffusion coefficient and particle drift velocity which are plausible for 1-GV-rigidity protons, the logarithmic radial gradient in the inner solar system is reduced by more than a factor of 5 over the value calculated in the absence of drifts. It is found that even for much smaller values of particle drift velocity and radial diffusion coefficient, such as might be expected for protons with energies of the order of 10 MeV, the effects of the drifts can be substantial.

Isenberg, P. A.↗
NASA NTRS1981

Transport of infrared radiation in cuboidal clouds

The transport of infrared radiation in a single cuboidal cloud using a vertical two steam approximation was modeled. The emittance of the top face of the model cloud is always less than that for a plane parallel cloud of the same optical depth. The hemisphere flux escaping from the cloud top has a gradient from the center to the edges which brighten when the cloud is over warmer ground. Cooling rate calculations in the 8 to 13.6 micrometer region show that there is cooling from the sides of the cloud at all levels even when there is heating of the core from the ground below. The radiances exiting from model cuboidal clouds were computed by path integration over the source function obtained with the two stream approximation. It is suggested that the brightness temperature measured from finite clouds will overestimate the cloud top temperature.

HARSHVARDHAN↗
NASA NTRS1982

Computation of incompressible, three-dimensional turbulent boundary layers and comparison with experiment

Incompressible three dimensional, turbulent boundary layer (3DTBL) experiments were simulated numerically by integrating the boundary layer equations together with an algebraic eddy viscosity turbulence model. For the flow treated, the downstream portion, where the crossflow was large, was not predicted with the present computational method; the flow was significantly influenced by elliptic flow field effects. Departures from the boundary layer concept are indicated. Calculations agreed reasonably well with the mean flow development up to separation. In one experiment the normal pressure gradients were found to be neligible in regions with large skewing and allowed testing turbulence models using the boundary layer equations. The simulation of this flow compared favorably with the experimental data throughout the flow field and suggested the applicability of algebraic eddy viscosity models for 3DTBLs.

Mueller, U. R.↗