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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Isotopic discrepancy in microscopic fusion of 16 O + 40,48 Ca

We present a detailed comparison of fusion in 16 O + 40,48 Ca within a fully microscopic time-dependent Hartree-Fock framework over sub-, near-, and above-barrier energies. While 16 O + 40 Ca fusion cross sections are reproduced within the available experimental energy range, calculations for the neutron-rich 16 O + 48 Ca system systematically overestimate the measured near-barrier cross sections. The discrepancy persists across the tested energy density functionals, indicating that it is not tied to a particular parametrization. Analysis of the dynamical interaction potentials reveals an outward shift and softening of the barrier region at the lowest collision energies. These results are then compared to a frozen density description where the barrier modifications are absent and the predicted cross sections are brought closer to experiment. Here, this demonstrates that the observed discrepancy is closely linked to dynamical surface rearrangement and isovector effects, and highlights the sensitivity of low-energy fusion to both the structure and dynamics of neutron-rich nuclei. This suggests that limitations in the isovector sector of conventional Skyrme EDFs in describing the structure of 48 Ca, as highlighted by CREX, are also manifested in the fusion dynamics of the 16 O + 48 Ca system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Bond Synergy Model for Bond Energies in Alloy Oxides

In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and bond synergy factors that describe the effect of alloying on the bond energy between cations and oxygen, an important quantity to understand the formation of alloy oxides and their composition. This model is parameterized for binary cation-alloy oxides using density-functional theory energies and is shown to be directly transferable to multi-component alloy oxides. We parameterized the model for alloy oxide energies with metal cations that form the basis of corrosion resistant alloys, including Fe, Ni, Cr, Mo, Mn, W, Co, and Ru. We find that isoelectronic solutes allow quantification of pure-phase bond energies in oxides and the calculated bond energy values give sensible results compared to common experience, including the role of Cr as the passive-layer former in Fe–Ni–Cr alloys for corrosion applications. Additionally, the bond synergy factors give insights into the mutual strengthening and weakening effects of alloying on cation-oxygen bonds and can be related to enthalpy of mixing and charge neutrality constraints. We demonstrate how charge neutrality can be identified and achieved by the oxidation states that the different cations assume depending on alloy composition and the presence of defects.

Electrochemistry↗
DOE OSTI2014

Density Functional Theory Calculations of Activation Energies for Non-radiative Carrier Capture by Deep Defect Levels in Semiconductors.

Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Kohn-Sham density functional theory (DFT) has been widely and successfully used to predict defect levels in semiconductors and insulators, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture cross-sections in the 1970s and showed that, in most cases, room temperature carrier-capture cross-sections differ between defects primarily due to differences in the carrier capture activation energies. Here, we present an approach to using DFT to calculate carrier capture activation energies that does not depend on perturbation theory or an assumed configuration coordinate, and we demonstrate this approach for the -3/-2 level of the Ga vacancy in wurtzite GaN.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Exact analysis of particle dynamics in combined field of finite duration laser pulse and static axial magnetic field

Dynamics of a charged particle is studied in the field of a relativistically intense linearly polarized finite duration laser pulse in the presence of a static axial magnetic field. For a finite duration laser pulse whose temporal shape is defined by Gaussian profile, exact analytical expressions are derived for the particle trajectory, momentum, and energy as function of laser phase. From the solutions, it is shown that, unlike for the monochromatic plane wave case, resonant phase locking time between the particle and laser pulse is finite. The net energy transferred to the particle does not increase monotonically but tends to saturate. It is further shown that appropriate tuning of cyclotron frequency of the particle with the characteristic frequency in the pulse spectrum can lead to the generation of accelerated particles with variable energies in MeV-TeV range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

WINDS, CLUMPS, AND INTERACTING COSMIC RAYS IN M82

We construct a family of models for the evolution of energetic particles in the starburst galaxy M82 and compare them to observations to test the calorimeter assumption that all cosmic ray energy is radiated in the starburst region. Assuming constant cosmic ray acceleration efficiency with Milky Way parameters, we calculate the cosmic-ray proton and primary and secondary electron/positron populations as a function of energy. Cosmic rays are injected with Galactic energy distributions and electron-to-proton ratio via Type II supernovae at the observed rate of 0.07 yr{sup -1}. From the cosmic ray spectra, we predict the radio synchrotron and {gamma}-ray spectra. To more accurately model the radio spectrum, we incorporate a multiphase interstellar medium in the starburst region of M82. Our model interstellar medium is highly fragmented with compact dense molecular clouds and dense photoionized gas, both embedded in a hot, low density medium in overall pressure equilibrium. The spectra predicted by this one-zone model are compared to the observed radio and {gamma}-ray spectra of M82. {chi}{sup 2} tests are used with radio and {gamma}-ray observations and a range of model predictions to find the best-fit parameters. The best-fit model yields constraints on key parameters in the starburst zone of M82, including a magnetic field strength of {approx}250 {mu}G and a wind advection speed in the range of 300-700 km s{sup -1}. We find that M82 is a good electron calorimeter but not an ideal cosmic-ray proton calorimeter and discuss the implications of our results for the astrophysics of the far-infrared-radio correlation in starburst galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

Advanced methods for preparation and characterization of infrared detector materials

Mercury cadmium telluride crystals were prepared by the Bridgman method with a wide range of crystal growth rates and temperature gradients adequate to prevent constitutional supercooling under diffusion-limited, steady state, growth conditions. The longitudinal compositional gradients for different growth conditions and alloy compositions were calculated and compared with experimental data to develop a quantitative model of the crystal growth kinetics for the Hg(i-x)CdxTe alloys, and measurements were performed to ascertain the effect of growth conditions on radial compositional gradients. The pseudobinary HgTe-CdTe constitutional phase diagram was determined by precision differential thermal analysis measurements and used to calculate the segregation coefficient of Cd as a function of x and interface temperature. Computer algorithms specific to Hg(1-x)CdxTe were developed for calculations of the charge carrier concentrations, charge carrier mobilities, Hall coefficient, optical absorptance, and Fermi energy as functions of x, temperature, ionized donor and acceptor concentrations, and neutral defect concentrations.

Lehoczky, S. L.↗
DOE OSTI2015

Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Strain energy release rate as a function of temperature and preloading history utilizing the edge delamination fatique test method

Static laminate and tension-tension fatigue tests of IM7/8551-7 composite materials was performed. The Edge Delamination Test (EDT) was utilized to evaluate the temperature and preloading history effect on the critical strain energy release rate. Static and fatigue testing was performed at room temperature and 180 F (82 C). Three preloading schemes were used to precondition fatigue test specimens prior to performing the normal tension-tension fatigue EDT testing. Computer software was written to perform all fatigue testing while monitoring the dynamic modulus to detect the onset of delamination and record the test information for later retrieval and reduction.

Zimmerman, Richard S.↗
DOE OSTI2022

Correlation energy of the uniform electron gas determined by ground-state conditional probability density functional theory

Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Furthermore, results are compared to accurate parameterizations for both exchange-correlation energies and holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Dependence of fusion on isospin dynamics

Here we introduce a new microscopic approach to calculate the dependence of fusion barriers and cross sections on isospin dynamics. The method is based on the time-dependent Hartree–Fock theory and the isoscalar and isovector properties of the energy density functional (EDF). The contribution to the fusion barriers originating from the isoscalar and isovector parts of the EDF is calculated. It is shown that, for nonsymmetric systems, the isovector dynamics influence the subbarrier fusion cross sections. For most systems this results in an enhancement of the subbarrier cross sections, while for others we observe differing degrees of hindrance. We use this approach to provide an explanation of recently measured fusion cross sections which show a enhancement at low E c.m. energies for the system 40 Ca+ 132 Sn as compared with the more neutron-rich system 48 Ca+ 132 Sn and discuss the dependence of subbarrier fusion cross sections on transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1997

Global Auroral Remote Sensing Using GGS UVI Images

The GGS POLAR satellite, with an apogee distance of 9 Earth radii, provides an excellent platform for extended viewing of the northern auroral zone. Global FUV auroral images from the Ultraviolet Imager onboard the POLAR satellite can be used as quantitative remote diagnostics of the auroral regions, yielding estimates of incident energy characteristics, compositional changes, and other higher order data products. In particular, images of long and short wavelength Earth Far Ultraviolet (FUV) Lyman-Birge-Hopfield (LBH) emissions can be modeled to obtain functions of energy flux and average energy that are basically insensitive to changes in seasonal and solar activity changes. The determination of maps of incident auroral energy characteristics is demonstrated here and compared with in situ measurements.

Germany, G. A.↗
DOE OSTI2023

A Landau-Devonshire Approach of Elastic Strain Effects on Ferroelectric Al1-xScxN

Landau-Devonshire thermodynamic modeling enables the phenomenological description of ferroelectrics. 1 The approach has been validated across a wide range of ferroelectric materials from the first ferroelectric discovered, Rochelle Salt, to recent HfO2-based materials. 2-4 Extension to what is now referred to as the Landau-Ginsburg-Devonshire model enables rigorous investigation of polarization boundaries and reorientation, phase transformations, and domain formation/evolution. We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials 5-7 using the classic Landau-Devonshire approach. The electrostrictive and dielectric stiffness coefficients of Al1-xScxN with wurtzite structure (6mm) are determined using a free energy density function assuming a hexagonal parent phase (6/mmm), with the first order phase transition based on the dielectric stiffness relationships (Fig. 1). The results of this analysis show that the strain sensitivity of the energy barrier is one order of magnitude larger than that of the spontaneous polarization in these wurtzite ferroelectrics, yet both are less sensitive to strain compared to classic perovskite ferroelectrics (Fig. 2). These analysis results reported here explain experimentally reported sensitivity of coercive field to elastic strain/stress in Al1-xScxN films, and would enable further thermodynamic analysis via phase field simulation and related methods.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2015

Analysis of the role of neutron transfer in asymmetric fusion reactions at subbarrier energies

The excitation functions were measured for the {sup 28}Si + {sup 208}Pb complete-fusion (capture) reaction at deep subbarrier energies. The results were compared with the cross sections predicted within the quantum diffusion approach. The role of neutron transfer in the case of positive Q values in the {sup 28}Si + {sup 124}Sn, {sup 208}Pb; {sup 30}Si + {sup 124}Sn, {sup 208}Pb; {sup 20}Ne + {sup 208}Pb; {sup 40}Ca + {sup 96}Zr; and {sup 134}Te + {sup 40}Ca complete-fusion (capture) reactions is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Communication: Two types of flat-planes conditions in density functional theory

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, N{sub α} and N{sub β}, has a derivative discontinuity on a line segment where the number of electrons, N{sub α} + N{sub β}, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, N{sub α} – N{sub β}, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare—we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested—but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Transition of electron kinetics in weakly magnetized inductively coupled plasmas

Transition of the electron kinetics from nonlocal to local regime was studied in weakly magnetized solenoidal inductively coupled plasma from the measurement of the electron energy probability function (EEPF). Without DC magnetic field, the discharge property was governed by nonlocal electron kinetics at low gas pressure. The electron temperatures were almost same in radial position, and the EEPFs in total electron energy scale were radially coincided. However, when the DC magnetic field was applied, radial non-coincidence of the EEPFs in total electron energy scale was observed. The electrons were cooled at the discharge center where the electron heating is absent, while the electron temperature was rarely changed at the discharge boundary with the magnetic field. These changes show the transition from nonlocal to local electron kinetics and the transition is occurred when the electron gyration diameter was smaller than the skin depth. The nonlocal to local transition point almost coincided with the calculation results by using nonlocal parameter and collision parameter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Beta decay rates of neutron-rich nuclei

Heavy element nucleosynthesis models involve various properties of thousands of nuclei in order to simulate the intricate details of the process. By necessity, as most of these nuclei cannot be studied in a controlled environment, these models must rely on the nuclear structure models for input. Of all the properties, the beta-decay half-lives are one of the most important ones due to their direct impact on the resulting abundance distributions. Currently, a single large-scale calculation is available based on a QRPA calculation with a schematic interaction on top of the Finite Range Droplet Model. In this study we present the results of a large-scale calculation based on the relativistic nuclear energy density functional, where both the allowed and the first-forbidden transitions are studied in more than 5000 neutron-rich nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Langmuir probe analysis in electronegative plasmas

This paper compares two methods to analyze Langmuir probe data obtained in electronegative plasmas. The techniques are developed to allow investigations in plasmas, where the electronegativity α{sub 0} = n{sub –}/n{sub e} (the ratio between the negative ion and electron densities) varies strongly. The first technique uses an analytical model to express the Langmuir probe current-voltage (I-V) characteristic and its second derivative as a function of the electron and ion densities (n{sub e}, n{sub +}, n{sub –}), temperatures (T{sub e}, T{sub +}, T{sub –}), and masses (m{sub e}, m{sub +}, m{sub –}). The analytical curves are fitted to the experimental data by adjusting these variables and parameters. To reduce the number of fitted parameters, the ion masses are assumed constant within the source volume, and quasi-neutrality is assumed everywhere. In this theory, Maxwellian distributions are assumed for all charged species. We show that this data analysis can predict the various plasma parameters within 5–10%, including the ion temperatures when α{sub 0} > 100. However, the method is tedious, time consuming, and requires a precise measurement of the energy distribution function. A second technique is therefore developed for easier access to the electron and ion densities, but does not give access to the ion temperatures. Here, only the measured I-V characteristic is needed. The electron density, temperature, and ion saturation current for positive ions are determined by classical probe techniques. The electronegativity α{sub 0} and the ion densities are deduced via an iterative method since these variables are coupled via the modified Bohm velocity. For both techniques, a Child-Law sheath model for cylindrical probes has been developed and is presented to emphasize the importance of this model for small cylindrical Langmuir probes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe 1-x Co x ) 2 B

We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe 1-x Co x ) 2 B, focusing specifically on the magnetocrystalline anisotropy energy (MAE). Using periodic supercells of various sizes (up to 96 atoms), it is shown that the general qualitative features of the composition dependence of the MAE is in agreement with experimental findings, while our predicted magnitudes are larger than those of experiment. We find that the use of small supercells (6 and 12-atom) favors larger MAE values relative to a statistical sample of configurations constructed with 96-atom supercells. As a result, the effect of lattice relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.

36 MATERIALS SCIENCE↗