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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Rheological Evolution of Ti-Bearing Slag with Different Volume Fractions of TiN

The effect of the volume fraction of TiN (0 to 4.27 vol pct) on the rheological behaviors of Ti-bearing slag, including the viscosity and the constitutive equation, was investigated using a Brookfield rheometer at 1773 K. With the increasing TiN, the viscosity and the shear stress increased substantially, and the slag is converted from Newtonian to non-Newtonian. When the slag samples were dispersed with TiN (1.00 to 4.27 vol pct), the measured viscosities were greater than those estimated by the Einstein–Roscoe equation, and the complex internal structure was suggested to be responsible for the extra enhancement of the viscosity beyond that caused by TiN itself. The viscosity curves of the slag samples containing TiN (1.00 to 4.27 vol pct) were divided into three regions depending on the critical shear rate and the initial shear rate. In the Newtonian region, the apparent volume fraction of TiN was defined and used to develop a semiempirical model based on the Einstein–Roscoe equation to describe the viscosity. In the two non-Newtonian regions, the shear rate, the yield stress, and the viscosity differences between the non-Newtonians regions and the Newtonian regions were applied in developing the viscosity models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Here, we introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
DOE OSTI2015

IMAGE-PLANE ANALYSIS OF n-POINT-MASS LENS CRITICAL CURVES AND CAUSTICS

The interpretation of gravitational microlensing events caused by planetary systems or multiple stars is based on the n-point-mass lens model. The first planets detected by microlensing were well described by the two-point-mass model of a star with one planet. By the end of 2014, four events involving three-point-mass lenses had been announced. Two of the lenses were stars with two planetary companions each; two were binary stars with a planet orbiting one component. While the two-point-mass model is well understood, the same cannot be said for lenses with three or more components. Even the range of possible critical-curve topologies and caustic geometries of the three-point-mass lens remains unknown. In this paper we provide new tools for mapping the critical-curve topology and caustic cusp number in the parameter space of n-point-mass lenses. We perform our analysis in the image plane of the lens. We show that all contours of the Jacobian are critical curves of re-scaled versions of the lens configuration. Utilizing this property further, we introduce the cusp curve to identify cusp-image positions on all contours simultaneously. In order to track cusp-number changes in caustic metamorphoses, we define the morph curve, which pinpoints the positions of metamorphosis-point images along the cusp curve. We demonstrate the usage of both curves on simple two- and three-point-mass lens examples. For the three simplest caustic metamorphoses we illustrate the local structure of the image and source planes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Exact statistics of helical wormlike chains with twist-bend coupling

Here, we present a solution for the Green's function for the general case of a helical wormlike chain with twist-bend coupling and demonstrate the applicability of our solution for evaluating general structural and mechanical chain properties. We find that twist-bend coupling renormalizes the persistence length and the force-extension curves relative to wormlike chains. Analysis of intrinsically twisted polymers shows that incorporation of twist-bend coupling results in the oscillatory behavior in principal tangent correlations that are observed in some studies of synthetic polymers. The exact nature of our solution provides a framework to evaluate the role of twist-bend coupling on polymer properties, such as DNA bound to histones and motivates the reinterpretation of existing biopolymer experimental data.

Ghosh, Ashesh [University of California, Berkeley,↗
DOE OSTI2018

Electrons in Quasi-1D Waveguides with the Spin–Orbit Interaction: Manifestations of Additional Spin Symmetry

We consider quasi-one-dimensional electron waveguides with spin–orbit interaction, which are formed in quantum wells grown along arbitrary crystallographic directions. An analytic solution to the Schrödinger equation is obtained for systems with Hamiltonians possessing additional spin symmetry. It is shown that the dispersion curves for electrons, which correspond to different size-quantization modes, can intersect only when such symmetry exists. We analyze the structure of dips appearing on the dependences of the conductance of an inhomogeneous waveguide on the energy of carriers. It is shown that the width of the dips substantially depends on the waveguide orientation in the plane of the quantum well. In particular, it vanishes when the waveguide is formed along the direction of the “magic” vector of the initial 2D system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Polariton condensate coherence in planar microcavities in a magnetic field

In planar GaAs microcavities in a magnetic field up to 5 T perpendicular to the structure growth plane, under conditions of resonant pulsed pumping to a point close to the inflection point of the lower dispersion curve, Zeeman splitting of the spin sublevels of the polariton condensate is observed. This is accompanied by a significant change in the degree of circular polarization and the second-order correlator g{sup 2}(0). It is found that the correlator is different for the spin sublevels of the polariton condensate, split in a magnetic field. In particular, correlator measurements indicate different condensation thresholds for the spin sublevels. The correlator values initially differing in terms of the absence of a field increase, reach a maximum, and then decrease and become equal for different polarizations in a field of 5 T.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electric-Field Behavior of the Resonance Features of the Tunneling Photocurrent Component in InAs(QD)/GaAs Heterostructures

The electric-field behavior of resonance features of the photoelectric characteristics of InAs/GaAs heterostructures is investigated. The emission of carriers excited by light from InAs quantum dots into the GaAs matrix is ​​discussed. It is shown that at the temperature of liquid nitrogen the photocurrent in a strong transverse electric field is only determined by the effect of electron tunneling through a barrier formed at the quantum-dot interfaces. Comparison of the experimental curves with the results obtained using a quasiclassical expression for the tunneling-current component and subsequent analysis of the potential structure made it possible to refine the parameters of the heterostructure under study. The contribution of the resonance component caused by possible electron tunneling through the barrier with the participation of the local defect states to the total tunneling current is analyzed. The influence of the level of excitation of the system on the photocurrent flowing through the InAs/GaAs heterojunction is theoretically studied.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural Aspects of Deformational Amorphization of Ti{sub 50}Ni{sub 25}Cu{sub 25} Crystalline Alloy under High Pressure Torsion

The evolution of the structure of the Ti50Ni25Cu25 crystalline alloy during high-pressure torsion at room temperature has been studied. The torsional moment variation curve as a function of the strain value was fixed in situ, which allowed directly observing the transition of the material from the crystalline state to the amorphous state during the HPT. It was found that the amorphization of the material in the course of the HPT begins on the grain boundaries and fragments of the crystalline phase. Amorphized boundaries form a “grain-boundary carcass” in the cells of which the high-defect nanocrystalline phase is formed. Growth of deformation leads to broadening of the “grain-boundary carcass,” loss of stability of the crystalline phase, and, as a consequence, to the phase transition “crystal → amorphous” state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Interfacial Ferromagnetism in a Co/CdTe Ferromagnet/Semiconductor Quantum Well Hybrid Structure

The magnetization properties of a ferromagnet-semiconductor Co/CdMgTe/CdTe quantum well hybrid structure are investigated by several techniques. Exploiting the proximity effect between acceptor bound holes and magnetic ions we detect the magnetization curves by measuring the circular polarization of photoluminescence in an out-of-plane magnetic field. We show that magnetization originates from interfacial ferromagnet on Co-CdMgTe interface and the proximity effect is caused by magnetization of interfacial Co-CdMgTe ferromagnetic layer whose magnetic properties are very different from Co.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

LAVA

We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion.

Dang, Khanh↗
DOE OSTI2023

Challenges in correlating oxygen stable isotope ratios of hydrates on uranium ore concentrates to process waters

Exchange of oxygen stable isotopes (δ 18 O values) between precipitation waters and uranium oxides is governed by thermodynamics or kinetics. It has been assumed that meteoric waters can be related to precipitation waters in uranium ore concentrates and their calcination and reduced uranium oxide products. With this assumption, the δ 18 O values of uranium materials could provide forensic signatures that identify the production history and geolocation of nuclear materials. To further exploit the potential of δ 18 O values in nuclear material analysis, this study examines the oxygen stable isotope exchange in two UOCs, magnesium diuranate (MDU) and sodium diuranate (SDU). MDU and SDU were synthesized from solutions of uranyl nitrate hexahydrate using precipitation waters with unique oxygen isotope compositions. The structures of the MDU and SDU were analyzed using powder X-ray diffraction (p-XRD) and thermal mass loss curves, while the δ 18 O values of waters generated during thermal decomposition were analyzed using a thermogravimetric analyzer coupled to an isotope ratio infrared spectrometer (TGA-IRIS). By p-XRD, the MDU was uniform and amorphous across all syntheses with residual crystalline material incorporated as a minor component. Combined with the TGA results, all of the MDU is likely amorphous MgU 2 O 7 ·3H 2 O with MgO impurities present throughout. In contrast, the SDU synthesis resulted in multiple phases with many samples exhibiting crystalline phases including a combination of Na(UO 2 ) 4 O 2 (OH) 5 ·5H 2 O and Na 2 (UO2) 6 O 4 (OH) 6 ·8H 2 O with a Na 2 U 2 O 7 minor phase. A small fraction of the SDU samples were amorphous with no crystalline XRD peaks observed. Mass loss curves of the SDU samples revealed that the amorphous samples contained inclusions of similar crystalline phases compared to the crystalline materials. The uniformity of the MDU samples enabled highly reproducible measurements of δ 18 O values of the water vapor yielded for two dehydration events at 170 °C and 500 °C. In contrast, the multiphase composition of the SDU samples resulted in poor reproducibility in δ 18 O values. In conclusion, neither system revealed any correlation between the δ 18 O values of precipitation water, and the waters released during dehydration of the UOCs.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1969

Determination of permissible applied load stress in structural elements

Graphic method is used to select allowable stresses in thermally loaded structures. Equations are used for determining the mode of failure for specific materials in order to plot a range of stress curves. Linear assumption and iterative calculations are eliminated resulting in comparatively high accuracy.

Loy, R. E.↗
NASA NTRS1972

A curve fitting method for solving the flutter equation

A curve fitting approach was developed to solve the flutter equation for the critical flutter velocity. The psi versus nu curves are approximated by cubic and quadratic equations. The curve fitting technique utilized the first and second derivatives of psi with respect to nu. The method was tested for two structures, one structure being six times the total mass of the other structure. The algorithm never showed any tendency to diverge from the solution. The average time for the computation of a flutter velocity was 3.91 seconds on an IBM Model 50 computer for an accuracy of five per cent. For values of nu close to the critical root of the flutter equation the algorithm converged on the first attempt. The maximum number of iterations for convergence to the critical flutter velocity was five with an assumed value of nu relatively distant from the actual crossover.

Cooper, J. L.↗
NASA NTRS1976

Survey and development of finite elements for nonlinear structural analysis. Volume 2: Nonlinear shell finite elements

The development of two new shell finite elements for applications to large deflection problems is considered. The elements in question are doubly curved and of triangular and quadrilateral planform. They are restricted to small strains of elastic materials, and can accommodate large rotations. The elements described, which are based on relatively simple linear elements, make use of a new displacement function approach specifically designed for strongly nonlinear problems. The displacement function development for nonlinear applications is based on certain beam element formulations, and the strain-displacement equations are of a shallow shell type. Additional terms were included in these equations in an attempt to avoid the large errors characteristic of shallow shell elements in certain types of problems. An incremental nonlinear solution procedure specifically adopted to the element formulation was developed. The solution procedure is of combined incremental and total Lagrangian type, and uses a new updating scheme. A computer program was written to evaluate the developed formulations. This program can accommodate small element groups in arbitrary arrangements. Two simple programs were successfully solved. The results indicate that this new type of element has definite promise and should be a fruitful area for further research.

Source record↗
NASA NTRS1978

Vertical temperature and density patterns in the Arctic mesosphere analyzed as gravity waves

Three series of rocket soundings including pitot soundings, grenade soundings, and paired pitot-grenade soundings, were conducted from high latitude sites during winter. Temperature and wind profiles and one density profile were observed independently to obtain the thermodynamic structure, the wind structure, and thus their interdependence in the mesosphere. Temperature profiles from all soundings in each series were averaged, and a smooth curve (or series of smooth curves) drawn through the points. A hydrostatic atmosphere based on the average, measured temperature profile was computed, and deviations from the mean atmosphere were analyzed in terms of gravity wave theory. The vertical wavelengths of the deviations were 10-20 km, and the wave amplitudes slowly increased with height. The experimental data were matched by calculated gravity waves having a period ranging between 15 and 80 minutes and horizontal wavelengths of 60 to 280 km. The interpretation is generally consistent with the results of others who have studied gravity-acoustic waves in the atmosphere. The wind measurements are consistent with the thermodynamic measurements. The results also suggest that gravity waves traveled from east to west with a horizontal phase velocity of approximately 60 m/sec.

Eberstein, I. J.↗
NASA NTRS1978

An algorithm for optimal structural design with frequency constraints

The paper presents a finite element method for minimum weight design of structures with lower-bound constraints on the natural frequencies, and upper and lower bounds on the design variables. The design algorithm is essentially an iterative solution of the Kuhn-Tucker optimality criterion. The three most important features of the algorithm are: (1) a small number of design iterations are needed to reach optimal or near-optimal design, (2) structural elements with a wide variety of size-stiffness may be used, the only significant restriction being the exclusion of curved beam and shell elements, and (3) the algorithm will work for multiple as well as single frequency constraints. The design procedure is illustrated with three simple problems.

Kiusalaas, J.↗