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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2024

The self-annealing of irradiation induced defects in magnetite Fe 3 O 4 : Revealing reversible irradiation-induced disorder transformation through in situ TEM

This work reports heavy ion-irradiation effects in polycrystalline Fe 3 O 4 . For this matter, Fe/Fe 3 O 4 heterostructures were irradiated in situ in a transmission electron microscopy with 1 MeV Kr ions at 50 K. Evidence of cubic to monoclinic transformation (a.k.a Verwey transition) was recorded in some magnetite grains upon cooling the sample (around 90 K); however, most of the oxide grains retain their cubic spinel structure. Irradiation effects were analyzed in the cubic phase up to a maximum dose of 38 dpa without the sign of amorphization. The extinction of first-order reflections was recorded at doses below 1 dpa, indicating the formation of a new (metastable) phase with half of the lattice parameters compared to the unirradiated Fe 3 O 4 crystal. The formation of the new crystalline phase, which also presents a high resistance to amorphization, is related to the disordering of the cation lattice and the high mobility of the cation interstitials. The metastable phase readily recovers around 225 K during the natural warming of the sample from 50 K to room temperature.

Atom irradiation effects↗
DOE OSTI2026

Exploring high-intensity laser-driven secondary sources via high-order spectral pulse shaping for high-energy-density experiments

We present here the results of an investigation that aims to explore the impact of spectral pulse shaping on the generation of high-energy electrons (>1 MeV) and x rays (∼5–9 keV) using a high-intensity (I∼10 21 W/cm 2 ) laser system. The study involved a systematic scan of a broad parameter space in group delay dispersion and third-order dispersion, with variations up to 4 × 10 3 fs −2 and 6 × 10 4 fs −3 , respectively, to identify optimal conditions for enhancing secondary source yields. Several spectral phase conditions were found to significantly enhance the generation of hot electrons and x rays by amounts reaching up to 50% relative to the transform-limited pulse. The experiment, conducted at the Scarlet laser facility (800 nm, 5 J, 30 fs) at the Ohio State University, highlights the potential of spectral pulse shaping as a powerful tool for tuning secondary laser-driven sources. These findings are particularly relevant for advancing brighter x-ray and electron probes for high-energy-density science.

Physics - Plasma physics↗
DOE OSTI2021

Shock melting and the hcp-bcc phase boundary of Mg under dynamic loading

The high-temperature and high-pressure response of magnesium has been investigated through shock-release experiments performed up to shock melting. The longitudinal and bulk sound speeds of Mg are reported along the Hugoniot from 25 to 56 GPa and used to determine the elastic properties and Grüneisen parameter. The hexagonal close-packed (hcp)–body-centered cubic (bcc) phase transition is marked by a reduction in the determined shear wave speed. Thermal softening is observed to begin between 40 and 44 GPa, with incipient melt at 55.5 GPa, in close agreement with previous diffraction measurements under laser shock loading. Examination of the release profiles showed that two different responses were observed, depending on the peak stress. When plotted in a stress-energy phase diagram, the two responses are observed to form separate lines that intersect the static hcp-bcc phase transition and incipient melt. The results indicate that the hcp-bcc transition occurs on the Hugoniot at 28.4 GPa and place the hcp-bcc-liquid triple point ~20 GPa. In conclusion, a multiphase equation of state is developed which places the melt boundary below the previously reported static measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. Here, it was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first-principles energy, stress, bond lengths, and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and antibonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flexible PCB Windings Size Optimization for Winding AC Resistance Minimization Under the Sinusoidal Voltage Regime

In this paper, optimization of the winding AC resistance of the flexible printed circuit board (FPCB) wire windings is performed. A one-dimensional model of the FPCB winding is introduced and an equation for the FPCB winding AC resistance and its low and medium frequency approximation are derived. The approximate FPCB winding AC resistance equation is used to derive optimum thickness of the FPCB winding conductor thickness at which minimum of winding AC resistance (global optimum) is achieved. The Finite Element Method analysis and experimental verification of derived equations (winding resistance, impedance, power loss, and temperature measurements) is performed in order validate derived model and winding resistance equation.

42 ENGINEERING↗
DOE OSTI2025

Fast and Scalable FFT-Based GPU-Accelerated Algorithms for Block-Triangular Toeplitz Matrices with Application to Linear Inverse Problems Governed by Autonomous Dynamical Systems

In this work, we present an efficient and scalable algorithm for performing matrix-vector multiplications (matvecs) for block Toeplitz matrices. Such matrices, which are shift-invariant with respect to their blocks, arise in the context of solving inverse problems governed by autonomous systems, and time-invariant systems in particular. In this article, we consider inverse problems that infer unknown parameters from observational data of a linear time-invariant dynamical system given in the form of partial differential equations (PDEs). Matrix-free Newton-conjugate-gradient methods are often the gold standard for solving these inverse problems, but they require numerous actions of the Hessian on a vector. Matrix-free adjoint-based Hessian matvecs require solution of a pair of linearized forward/adjoint PDE solves per Hessian action, which may be prohibitive for large-scale inverse problems. Time invariance of the forward PDE problem leads to a block Toeplitz structure of the discretized parameter-to-observable (p2o) map defining the mapping from inputs (parameters) to outputs (observables) of the PDEs. This block Toeplitz structure enables us to exploit two key properties: (1) compact storage of the p2o map and its adjoint, and (2) efficient fast Fourier transform–based Hessian matvecs. The proposed algorithm is mapped onto large multi-GPU clusters and achieves more than 80% of peak bandwidth on NVIDIA A100 GPUs. Excellent weak scaling is shown for up to 48 A100 GPUs. For the targeted problems, the implementation executes Hessian matvecs within fractions of a second, which is orders of magnitude faster than can be achieved by conventional matrix-free Hessian matvecs via forward/adjoint PDE solves.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Numerical solution of periodic vortical flows about a thin airfoil

A numerical method is developed for computing periodic, three-dimensional, vortical flows around isolated airfoils. The unsteady velocity is split into a vortical component which is a known function of the upstream flow conditions and the Lagrangian coordinates of the mean flow, and an irrotational field whose potential satisfies a nonconstant-coefficient, inhomogeneous, convective wave equation. Solutions for thin airfoils at zero degrees incidence to the mean flow are presented in this paper. Using an elliptic coordinate transformation, the computational domain is transformed into a rectangle. The Sommerfeld radiation condition is applied to the unsteady pressure on the grid line corresponding to the far field boundary. The results are compared with a Possio solver, and it is shown that for maximum accuracy the grid should depend on both the Mach number and reduced frequency. Finally, in order to assess the range of validity of the classical thin airfoil approximation, results for airfoils with zero thickness are compared with results for airfoils with small thickness.

Scott, James R.↗
NASA NTRS1989

Numerical solution of periodic vortical flows about a thin airfoil

A numerical method is developed for computing periodic, three-dimensional, vortical flows around isolated airfoils. The unsteady velocity is split into a vortical component which is a known function of the upstream flow conditions and the Lagrangian coordinates of the mean flow, and an irrotational field whose potential satisfies a nonconstant-coefficient, inhomogeneous, convective wave equation. Solutions for thin airfoils at zero degrees incidence to the mean flow are presented in this paper. Using an elliptic coordinate transformation, the computational domain is transformed into a rectangle. The Sommerfield radiation condition is applied to the unsteady pressure on the grid line corresponding to the far field boundary. The results are compared with a Possion solver, and it is shown that for maximum accuracy the grid should depend on both the Mach number and reduced frequency. Finally, in order to assess the range of validity of the classical thin airfoil approximation, results for airfoils with zero thickness are compared with results for airfoils with small thickness.

Scott, James R.↗
NASA NTRS1988

A modified Lorentz theory as a test theory of special relativity

Attention has been given recently to a modified Lorentz theory (MLT) that is based on the generalized Galilean transformation. Some explicit formulas within the framework of MLT, dealing with the one-way velocity of light, slow-clock transport, and the Doppler effect are derived. A number of typical experiments are analyzed on this basis. Results indicate that the empirical equivalence between MLT and special relativity is still maintained to second order terms. The results of previous works that predict that the MLT might be distinguished from special relativity at the third order by Doppler centrifuge tests capable of a fractional frequency detection threshold of 10 to the -15th are confirmed.

Chang, T.↗
NASA NTRS1996

REQUEST: A Recursive QUEST Algorithm for Sequential Attitude Determination

In order to find the attitude of a spacecraft with respect to a reference coordinate system, vector measurements are taken. The vectors are pairs of measurements of the same generalized vector, taken in the spacecraft body coordinates, as well as in the reference coordinate system. We are interested in finding the best estimate of the transformation between these coordinate system.s The algorithm called QUEST yields that estimate where attitude is expressed by a quarternion. Quest is an efficient algorithm which provides a least squares fit of the quaternion of rotation to the vector measurements. Quest however, is a single time point (single frame) batch algorithm, thus measurements that were taken at previous time points are discarded. The algorithm presented in this work provides a recursive routine which considers all past measurements. The algorithm is based on on the fact that the, so called, K matrix, one of whose eigenvectors is the sought quaternion, is linerly related to the measured pairs, and on the ability to propagate K. The extraction of the appropriate eigenvector is done according to the classical QUEST algorithm. This stage, however, can be eliminated, and the computation simplified, if a standard eigenvalue-eigenvector solver algorithm is used. The development of the recursive algorithm is presented and illustrated via a numerical example.

Bar-Itzhack, Itzhack Y.↗
NASA NTRS1996

Analysis of Thick Sandwich Shells with Embedded Ceramic Tiles

The Composite Armored Vehicle (CAV) is an advanced technology demonstrator of an all-composite ground combat vehicle. The CAV upper hull is made of a tough light-weight S2-glass/epoxy laminate with embedded ceramic tiles that serve as armor. The tiles are bonded to a rubber mat with a carefully selected, highly viscoelastic adhesive. The integration of armor and structure offers an efficient combination of ballistic protection and structural performance. The analysis of this anisotropic construction, with its inherent discontinuous and periodic nature, however, poses several challenges. The present paper describes a shell-based 'element-layering' technique that properly accounts for these effects and for the concentrated transverse shear flexibility in the rubber mat. One of the most important advantages of the element-layering technique over advanced higher-order elements is that it is based on conventional elements. This advantage allows the models to be portable to other structural analysis codes, a prerequisite in a program that involves the computational facilities of several manufacturers and government laboratories. The element-layering technique was implemented into an auto-layering program that automatically transforms a conventional shell model into a multi-layered model. The effects of tile layer homogenization, tile placement patterns, and tile gap size on the analysis results are described.

Davila, Carlos G.↗
NASA NTRS1998

NASA's Earth Observing System: The Transition from Climate Monitoring to Climate Change Prediction

Earth's 4.5 billion year history is a study in change. Natural geological forces have been rearranging the surface features and climatic conditions of our planet since its beginning. There is scientific evidence that some of these natural changes have not only led to mass extinctions of species (e.g., dinosaurs), but have also severely impacted human civilizations. For instance, there is evidence that a relatively sudden climate change caused a 300-year drought that contributed to the downfall of Akkadia, one of the most powerful empires in the Middle-East region around 2200 BC. More recently, the "little ice age" from 1200-1400 AD forced the Vikings to abandon Greenland when temperatures there dropped by about 1.5 C, rendering it too difficult to grow enough crops to sustain the population. Today, there is compelling scientific evidence that human activities have attained the magnitude of a geological force and are speeding up the rate of global change. For example, carbon dioxide levels have risen 30 percent since the industrial revolution and about 40 percent of the world's land surface has been transformed by humans. We don't understand the cause-and-effect relationships among Earth's land, ocean, and atmosphere well enough to predict what, if any, impacts these rapid changes will have on future climate conditions. We need to make many measurements all over the world, over a long period of time, in order to assemble the information needed to construct accurate computer models that will enable us to forecast climate change. In 1988, the Earth System Sciences Committee, sponsored by NASA, issued a report calling for an integrated, long-term strategy for measuring the vital signs of Earth's climate system. The report urged that the measurements must all be intimately coupled with focused process studies, they must facilitate development of Earth system models, and they must be stored in an information system that ensures open access to consistent, long-term data. This committee emphasized that the only feasible way to collect these consistent, long-term data is through the use of space-based Earth "remote sensors" (instruments that can measure from a distance things like temperature).

King, Michael D.↗
NASA NTRS2003

Analysis of Radial Segregation in Directionally Solidified Hg(0.89)Mn(0.11)Te

Bridgman growth experiments were performed on Hg(0.89)Mn(0.11)Te (MMT) to determine the extent of radial Manganese segregation during directional solidification. MMT crystals were directionally solidified at rates of 0.09 and 0.18 p d s and in axial thermal gradients of 83 and 68"C/cm. Wavelength Dispersive Spectroscopy (WDS) and Fourier Transform Infra-Red (FTIR) analytical techniques were used to determine the radial homogeneity in all boules and the deflection of the solid-liquid interface (SLI) in two boules that were rapidly quenched after 5 to 6 cm of directional solidification. For all growth runs, the measured radial coinpositional variations were on the order of 0.01 molar percent MnTe in the steady state region of growth. Comparison of the measured radial compositional results of the crystals to predicted values in the diffusion-limited regime indicate a strong influence of convection near the solid-liquid interface. This conclusion is supported by the weak influence of the translation rates and axial thermal gradients utilized in this study upon radial compositional homogeneity.

Price, M. W.↗
NASA NTRS2000

Sugars as the optimal biosynthetic carbon substrate of aqueous life throughout the universe

Our previous analysis of the energetics of metabolism showed that both the biosynthesis of amino acids and lipids from sugars, and the fermentation of organic substrates, were energetically driven by electron transfer reactions resulting in carbon redox disproportionation (Weber, 1997). Redox disproportionation--the spontaneous (energetically favorable) direction of carbon group transformation in biosynthesis--is brought about and driven by the energetically downhill transfer of electron pairs from more oxidized carbon groups (with lower half-cell reduction potentials) to more reduced carbon groups (with higher half-cell reduction potentials). In this report, we compare the redox and kinetic properties of carbon groups in order to evaluate the relative biosynthetic capability of organic substrates, and to identify the optimal biosubstrate. This analysis revealed that sugars (monocarbonyl alditols) are the optimal biosynthetic substrate because they contain the maximum number of biosynthetically useful high energy electrons/carbon atom while still containing a single carbonyl group needed to kinetically facilitate their conversion to useful biosynthetic intermediates. This conclusion applies to aqueous life throughout the Universe because it is based on invariant aqueous carbon chemistry--primarily, the universal reduction potentials of carbon groups.

NASA Center ARC↗
NASA NTRS1999

Sugars as the Optimal Biosynthetic Carbon Substrate of Aqueous Life throughout the Universe

Our previous analysis of the energetics of metabolism showed that both the biosynthesis of amino acids and lipids from sugars, and the fermentation of organic substrates, were energetically driven by electron transfer reactions resulting in carbon redox disproportionation (Weber 1997). Redox disproportionation -- the spontaneous (energetically favorable) direction of carbon group transformation in biosynthesis -- is brought about and driven by the energetically downhill transfer of electron pairs from more oxidized carbon groups (with lower half-cell reduction potentials) to more reduced carbon groups (with higher half-cell reduction potentials). In this report, we compare the redox and kinetic properties of carbon groups in order to evaluate the relative biosynthetic capability of organic substrates, and to identify the optimal biosubstrate. This analysis revealed that sugars (monocarbonyl alditols) are the optimal biosynthetic substrate because they contain the maximum number of biosynthetically useful .high energy electrons/carbon atom , while still containing a single carbonyl group needed to kinetically facilitate their conversion to useful biosynthetic intermediates. This conclusion applies to aqueous life throughout the Universe because it is based on invariant aqueous carbon chemistry -- primarily, the universal reduction potentials of carbon groups.

Weber, Arthur L.↗
NASA NTRS2012

Filling-in of Far-Red and Near-Infrared Solar Lines by Terrestrial and Atmospheric Effects: Simulations and Space-Based Observations from SCIAMACHY and GOSAT

Mapping of terrestrial vegetation fluorescence from space is of interest because it can potentially provide global information on the functional status of vegetation including light use efficiency and global primary productivity that can be used for global carbon cycle modeling. Space-based measurement of solar-induced chlorophyll fluorescence is challenging, because its signal is small as compared with the much larger reflectance signal. Ground- and aircraft-based approaches have made use of the dark and spectrally-wide O2-A ( approx 760 nm) and O2-B (approx 690 nm) atmospheric features to detect the weak fluorescence signal. More recently, Joiner et al. and Frankenberg et al. focused on longer-wavelength solar Fraunhofer lines that can be observed with space-based instruments such as the currently operational GOSAT. They showed that fluorescence can be detected using Fraunhofer lines away from the far-red chlorophyll-a fluorescence peak even when the surface is relatively bright. Here, we build on that work by developing methodology to correct for instrumental artifacts that produce false filling-in signals that can bias fluorescence retrievals. We also examine other potential sources of filling-in at far-red and NIR wavelengths. Another objective is to explore the possibility of making fluorescence measurements from space with lower spectral resolution instrumentation than the GOSAT interferometer. We focus on the 866nm Ca II solar Fraunhofer line. Very few laboratory and ground-based measurements of vegetation fluorescence have been reported at wavelengths longer than 800 nm. Some results of fluorescence measurements of corn leaves acquired in the laboratory using polychromatic excitation at wavelengths shorter than 665nm show that at 866 nm, the measured signal is of the order of 0.1-0.2 mW/sq m/nm/sr. In this work, we use the following satellite observations: We use SCIAMACHY channel 5 in nadir mode that covers wavelengths between 773 and 1063nm at a spectral resolution of 0.54 nm. GOSAT has two instrument packages: the Thermal And Near-infrared Sensor for carbon Observation-Fourier Transform Spectrometer (TANSO-FTS) and the Cloud and Aerosol Imager (CAI). We use TANSO-FTS band 1, which extends from approximately 758 to 775nm and we use cloud fraction derived from the CAI. We compare satellite-derived fluorescence with the Enhanced Vegetation Index (EVI), an Aqua/MODIS-derived vegetation reflectance-based index that indicates relative greenness and is used to infer photosynthetic function.

Joiner, J.↗
DOE OSTI2020

Oxidation of soil organic carbon during an anoxic-oxic transition

Redox reactions of iron (Fe) can play an important role in controlling the stability and transformation of organic carbon (OC) in soils. However, there is limited knowledge about the dynamics of Fe and OC in soils during anoxic-oxic transitions, which are common in temperate and tropical biomes. In this study, we investigated the fate and transformation of Fe and OC during a 5-day oxic incubation of four pre-reduced (8 days anoxic) forest soils. Up to 3.7% of total OC in the pre-reduced soils was oxidized to CO 2 , in conjunction with the oxidation of 31 –84% of the extractable Fe(II). OC oxidation in pre-reduced soils was lower than non-reducedcontrol soils, indicating that recently anoxically-incubated soils support lower OC metabolism upon re-oxidation than consistently oxic soils. Oxic OC oxidation was negatively correlated with the fraction of Fe-bound OC and also the fraction of short-range-ordered (SRO) Fe oxides. These results suggest that association with Fe oxides—especially SRO Fe oxides—can inhibit the availability of OC for oxidation. However, the difference between the oxidation of OC in pre40 reduced soils and consistently oxic controls could not be linked to the moderate changes in the Fe mineral composition during the anoxic-oxic transition, indicating the importance of longer term OC association with Fe oxides, as well as other processes, in regulating the oxidation of OC during the redox fluctuations. OC association with Fe oxides should be considered during simulations of biogeochemical cycling of OC in soils during the redox fluctuations, for which other processes such as the anoxic transformation of OC and response of the microbial community also need to be incorporated.

58 GEOSCIENCES↗