Search NASA⌕ Search

SEARCH · Search NASA

Results for “DEBYE FUNCTION”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Influence of hydrogenation on the vibrational density of states of magnetocaloric LaFe 11.4 Si 1.6 H 1.6

We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe 11.4 Si 1.6 H 1.6 in terms of the vibrational (phonon) density of states (VDOS), which we determined with 57 Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and with density functional theory (DFT) based first-principles calculations in the ferromagnetic (FM) low-temperature and paramagnetic (PM) high-temperature phase. In experiments and calculations, we observe pronounced differences in the shape of the Fe-partial VDOS between nonhydrogenated and hydrogenated samples. Furthermore, this shows that hydrogen not only shifts the temperature of the first-order phase transition, but also affects the elastic response of the Fe subsystem significantly. In turn, the anomalous redshift of the Fe VDOS, observed by going to the low-volume PM phase, survives hydrogenation. As a consequence, the change in the Fe-specific vibrational entropy ΔS lat across the phase transition has the same sign as the magnetic and electronic contribution. DFT calculations show that the same mechanism, which is a consequence of the itinerant electron metamagnetism associated with the Fe subsystem, is effective in both the hydrogenated and the hydrogen-free compounds. Although reduced by 50% as compared to the hydrogen-free system, the measured change ΔS lat of 3.2 ± 1.9)J/ kg K across the FM-to-PM transition contributes with ~35 % significantly and cooperatively to the total isothermal entropy change ΔS iso . Hydrogenation is observed to induce an overall blueshift of the Fe VDOS with respect to the H-free compound; this effect, together with the enhanced Debye temperature observed, is a fingerprint of the hardening of the Fe sublattice by hydrogen incorporation. In addition, the mean Debye velocity of sound of LaFe 11.4 Si 1.6 H 1.6 was determined from the NRIXS and the DFT data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Non-thermal structural transformation of diamond driven by x-rays

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye–Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Nuclear Fusion Reactions in Deuterated Metals

Nuclear fusion reactions of D-D are examined in an environment comprised of high density cold fuel embedded in metal lattices in which a small fuel portion is activated by hot neutrons. Such an environment provides for enhanced screening of the Coulomb barrier due to conduction and shell electrons of the metal lattice, or by plasma induced by ionizing radiation (γ quanta). We show that neutrons are far more efficient than energetic charged particles, such as light particles (e−, e+) or heavy particles (p, d, α) in transferring kinetic energy to fuel nuclei (D) to initiate fusion processes. It is well-known that screening increases the probability of tunneling through the Coulomb barrier. Electron screening also significantly increases the probability of large- versus small-angle Coulomb scattering of the reacting nuclei to enable subsequent nuclear reactions via tunneling. This probability is incorporated into the astrophysical factor S(E). Aspects of screening effects to enable calculation of nuclear reaction rates are also evaluated, including Coulomb scattering and localized heating of the cold fuel, primary D-D reactions, and subsequent reactions with both the fuel and the lattice nuclei. The effect of screening for enhancement of the total nuclear reaction rate is a function of multiple parameters including fuel temperature and the relative scattering probability between the fuel and lattice metal nuclei. Screening also significantly increases the probability of interaction between hot fuel and lattice nuclei increasing the likelilhood of Oppenheimer-Phillips processes opening a potential route to reaction multiplication. We demonstrate that the screened Coulomb potential of the target ion is determined by the nonlinear Vlasov potential and not by the Debye potential. In general, the effect of screening becomes important at low kinetic energy of the projectile. We examine the range of applicability of both the analytical and asymptotic expressions for the well-known electron screening lattice potential energy Ue, which is valid only for E >> Ue (E is the energy in the center of mass reference frame). We demonstrate that for E ≤ Ue, a direct calculation of Gamow factor for screened Coulomb potential is required to avoid unreasonably high values of the enhancement factor f (E) by the analytical—and more so by the asymptotic—formulas.

Vladimir Pines↗
NASA NTRS2004

Validation of NASCAP-2K Spacecraft-Environment Interactions Calculations

The recently released Nascap-2k, version 2.0, three-dimensional computer code models interactions between spacecraft surfaces and low-earth-orbit, geosynchronous, auroral, and interplanetary plasma environments. It replaces the earlier three-dimensional spacecraft interactions codes NASCAP/GEO, NASCAP/LEO, POLAR, and DynaPAC. Nascap-2k has improved numeric techniques, a modern user interface, and a simple, interactive satellite surface definition module (Object ToolKit). We establish the accuracy of Nascap-2k both by comparing computed currents and potentials with analytic results and by comparing Nascap-2k results with published calculations using the earlier codes. Nascap-2k predicts Langmuir-Blodgett or Parker-Murphy current collection for a nearly spherical (100 surfaces) satellite in a short Debye length plasma depending on the absence or presence of a magnetic field. A low fidelity (in geometry and time) Nascap-2k geosynchronous charging calculation gives the same results as the corresponding low fidelity NASCAP/GEO calculation. A high fidelity calculation (using the Nascap-2k improved geometry and time stepping capabilities) gives higher potentials, which are more consistent with typical observations. Nascap-2k predicts the same current as a function of applied potential as was observed and calculated by NASCAP/LEO for the SPEAR I rocket with a bipolar sheath. A Nascap-2k DMSP charging calculation gives results similar to those obtained using POLAR and consistent with observation.

Davis, V. A.↗
DOE OSTI2023

First-Principles Investigation of Near-Surface Divacancies in Silicon Carbide

The realization of quantum sensors using spin defects in semiconductors requires a thorough understanding of the physical properties of the defects in the proximity of surfaces. We report a study of the divacancy (V Si V C ) in 3C-SiC, a promising material for quantum applications, as a function of surface reconstruction and termination with -H, -OH, -F and oxygen groups. Here we show that a V Si V C close to hydrogen-terminated (2 x 1) surfaces is a robust spin-defect with a triplet ground state and no surface states in the band gap and with small variations of many of its physical properties relative to the bulk, including the zero-phonon line and zero-field splitting. However, the Debye-Waller factor decreases in the vicinity of the surface and our calculations indicate it may be improved by strain-engineering. Overall our results show that the V Si V C close to SiC surfaces is a promising spin defect for quantum applications, similar to its bulk counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Two-body problem in a many-particle system

The energy and wave functions of two-particle states in a dense plasma are essentially influenced by the surrounding medium. However, the two-particle bound-state energies may remain unshifted over a large density interval. Two simple examples are given to demonstrate the compensation of many-particle effects such as the self-energy and effective two-particle potentials in hydrogen plasmas. Neglecting self-energy and Pauli blocking, energy values that follow from numerical solutions of the Schroedinger equation with a Debye potential are obtained.

Kraeft, W. D.↗
NASA NTRS2001

Extinction and Scattering Properties of Soot Emitted from Buoyant Turbulent Diffusion Flames

Extinction and scattering properties at wavelengths of 250-5200 nm were studied for soot emitted from buoyant turbulent diffusion flames in the long residence time regime where soot properties are independent of position in the overfire region and characteristic flame residence times. Flames burning in still air and fueled with gas (acetylene, ethylene, propane, and propylene) and liquid (benzene, toluene, cyclohexane, and n-heptane) hydrocarbon fuels were considered Measured scattering patterns and ratios of total scattering/absorption cross sections were in good agreement with predictions based on the Rayleigh-Debye-Gans (RDG) scattering approximation in the visible. Measured depolarization ratios were roughly correlated by primary particle size parameter, suggesting potential for completing RDG methodology needed to make soot scattering predictions as well as providing a nonintrusive way to measure primary soot particle diameters. Measurements of dimensionless extinction coefficients were in good agreement with earlier measurements for similar soot populations and were independent of fuel type and wavelength except for reduced values as the near ultraviolet was approached. The ratios of the scattering/absorption refractive index functions were independent of fuel type within experimental uncertainties and were in good agreement with earlier measurements. The refractive index function for absorption was similarly independent of fuel type but was larger than earlier reflectometry measurements in the infrared. Ratios of total scattering/absorption cross sections were relatively large in the visible and near infrared, with maximum values as large as 0.9 and with values as large as 0.2 at 2000 nm, suggesting greater potential for scattering from soot particles to affect flame radiation properties than previously thought.

Krishnan, S. S.↗
NASA NTRS2001

Extinction and Scattering Properties of Soot Emitted from Buoyant Turbulent Diffusion Flames

Extinction and scattering properties at wavelengths of 250-5200 nm were studied for soot emitted from buoyant turbulent diffusion flames in the long residence time regime where soot properties are independent of position in the overfire region and characteristic flame residence times. Flames burning in still air and fueled with gas (acetylene, ethylene, propane, and propylene) and liquid (benzene, toluene, cyclohexane, and n-heptane) hydrocarbon fuels were considered. Measured scattering patterns and ratios of total scattering/absorption cross sections were in good agreement with predictions based on the Rayleigh-Debye-Gans (RDG) scattering approximation in the visible. Measured depolarization ratios were roughly correlated by primary particle size parameter, suggesting potential for completing RDG methodology needed to make soot scattering predictions as well as providing a nonintrusive way to measure primary soot particle diameters. Measurements of dimensionless extinction coefficients were in good agreement with earlier measurements for similar soot populations and were independent of fuel type and wavelength except for reduced values as the near ultraviolet was approached. The ratios of the scattering/absorption refractive index functions were independent of fuel type within experimental uncertainties and were in good agreement with earlier measurements. The refractive index junction for absorption was similarly independent of fuel type but was larger than earlier reflectometry measurements in the infrared. Ratios of total scattering/absorption cross sections were relatively large in the visible and near infrared, with maximum values as large as 0.9 and with values as large as 0.2 at 2000 nm, suggesting greater potential for scattering from soot particles to affect flame radiation properties than previously thought.

Krishnan, S. S.↗
DOE OSTI2020

Size- and Temperature-Dependent Suppression of Phonon Thermal Conductivity in Carbon Nanotube Thermoelectric Films

Heat transport in nanoscale carbon materials such as carbon nanotubes and graphene is normally dominated by phonons. Here, measurements of in-plane thermal conductivity, electrical conductivity, and thermopower are presented from 77–350 K on two films with thickness <100 nm formed from semiconducting single-walled carbon nanotubes. These measurements are made with silicon–nitride membrane thermal isolation platforms. The two films, formed from disordered networks of tubes with differing tube and bundle size, have very different thermal conductivity. One film matches a simple model of heat conduction assuming constant phonon velocity and mean free path, and 3D Debye heat capacity with a Debye temperature of 770 K. The second film shows a more complicated temperature dependence, with a dramatic drop in a relatively narrow window near 200 K where phonon contributions to thermal conductivity essentially vanish. This causes a corresponding large increase in thermoelectric figure-of-merit at the same temperature. A better understanding of this behavior can allow significant improvement in thermoelectric efficiency of these low-cost earth-abundant, organic electronic materials. Finally, heat and charge conductivity near room temperature is also presented as a function of doping, which provides further information on the interaction of dopant molecules and phonon transport in disordered nanotube films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

The electrostatics of a dusty plasma

The potential distribution in a plasma containing dust grains were derived where the Debye length can be larger or smaller than the average intergrain spacing. Three models were treated for the grain-plasma system, with the assumption that the system of dust and plasma is charge-neutral: a permeable grain model, an impermeable grain model, and a capacitor model that does not require the nearest neighbor approximation of the other two models. A gauge-invariant form of Poisson's equation was used which is linearized about the average potential in the system. The charging currents to a grain are functions of the difference between the grain potential and this average potential. Expressions were obtained for the equilibrium potential of the grain and for the gauge-invariant capacitance between the grain and the plasma. The charge on a grain is determined by the product of this capacitance and the grain-plasma potential difference.

Whipple, E. C.↗
DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗
DOE OSTI2025

Charge Regulation Stabilizes the Formation of Ionic Liquid‐Based Amphiphilic Oligomer Droplet Interface Bilayers

Amphiphilic charged oligomers (oligodimethylsiloxane – methylimidazolium cation, ODMS-MIM (+) ), assemble into bilayers using the droplet interface bilayer (DIB) platform, possess similar size and functionality as phospholipid bilayers, but exhibit increased stability. The oligomer ionic headgroups (MIM (+) ) are covalently bound to monodisperse, short-chain (n = 13) hydrophobic tails (ODMS). These self-assemble as monolayer brushes at the oil–aqueous interface of water droplets that are influenced by both the charged cationic headgroups, and the nature of the covalently attached tails in the organic phase. Charge regulation (CR) stabilizes the formation of ordered, molecularly close-packed brush phases, which results in highly insulating, stable DIB membranes, with contributions from specific ion-pairing effects, Debye screening, and voltage-dependent electrocompressive stresses. In the oil phase, interactions between hexadecane, a good solvent for ODMS, and the hydrophobic tails result in extended waiting times for bilayer formation compared to phospholipid DIBs, for which hexadecane is a poor solvent. Close agreement between experimental values and predictions for two key parameters, the critical membrane thickness, h c , and maximal grafted headgroup density, Γ 0 , validate an electrostatic CR model consisting of adsorption and partial neutralization of counterions at a charged interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Fast correlation heating in moderately coupled electron–ion plasmas

If the electrons in a plasma are suddenly heated, the resulting change in Debye shielding causes the ion kinetic energy to quickly increase. For the first time, this correlation heating , which is much faster than collisional energy exchange, is rigorously derived for a moderately coupled, electron–ion plasma. The electron–ion mass ratio is taken to be the smallest parameter in the Bogoliubov–Born–Green–Kirkwood–Yvon hierarchy, smaller even than the reciprocal of the plasma parameter. This ordering differs from conventional kinetic theory by making the electron collision rates faster than the ion plasma frequency, which allows stronger coupling and makes the ion heating a function only of the total energy supplied to the electrons. The calculation uses known formulae for correlations in a two-temperature plasma, for which a new, elementary derivation is presented. Suprathermal ions may be created more rapidly by this mechanism than by ion–electron Coulomb collisions. This means that the use of a femtosecond laser pulse could potentially help to achieve ignition in certain fast ignition approaches to inertial confinement fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electromagnetic wave absorption of multifunctional cementitious composites incorporating polyvinyl alcohol (PVA) fibers and fly ash: Effects of microstructure and hydration

Highlights: • The cementitious composite shows excellent wide-band electromagnetic wave absorption in a frequency range of 2–18 GHz. • The PVA fibers and the fly ash change the dielectric properties of the cementitious composite by Debye polarization. • The iron oxide of the cementitious binders contributes to the magnetic properties of the composites. • The impacts of the microstructure and the hydration of the cementitious composite on its microwave absorption are analyzed. This paper devises a novel method for the adjustment of the pore structure and the hydration of cement to improve the electromagnetic wave absorption of the cementitious composites incorporating polyvinyl alcohol (PVA) fibers and fly ash in a frequency range of 2–18 GHz. The underlying mechanism of the absorption is investigated to explore the possibility of the structural and functional integration of these composites. The electromagnetic parameters of the prepared cementitious composites and those of the raw materials are analyzed in a frequency range of 0.5–18 GHz. Moreover, the pore structure and the chemical environment of the cementitious composites are examined by mercury intrusion porosimetry (MIP), back-scattered electron detector (BSE), and X-ray photoelectron spectroscopy (XPS). The results indicate that the PVA fibers and the high-volume fly ash have a positive effect on electromagnetic wave absorption of the cementitious composites through the adjustment of their pore structure and hydration.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Theoretical study of miscibility and glass-forming trends in mixtures of polystyrene spheres

A theoretical study of glass-forming trends and miscibility in mixtures of polystyrene spheres (polyballs) of different diameters, suspended in an aqueous solution, is presented. The polyballs are assumed to be charged and to interact via a Debye-Hueckel screened Coulomb potential. The Helmholtz free energy is calculated from a variational principle based on the Gibbs-Bogoliubov inequality, in which a mixture of hard spheres of different diameters is chosen as the reference system. It is found that when the charges of the two types of polyballs are sufficiently different, the variationally determined ratio of hard-sphere diameters differs substantially, leading to packing difficulties characteristic of glass formation. The experimentally observed range of glass formation corresponds to a ratio of hard-sphere diameters of 0.8 or less. Calculations of the free energy as a function of concentration indicate that the liquid polyball mixture is stable against the phase separation, even for widely different polyball charges.

Shih, W.-H.↗
DOE OSTI2022

A study of electroactive polyvinyl chloride (PVC) gel actuators through the use of the electric modulus formalism and cyclic linear voltage sweeps

The conductivity and dielectric properties are integral to the function of polyvinyl chloride (PVC) gel actuators. The frequency-dependent properties of PVC gel actuators are investigated here in terms of their impedance, permittivity, and for the first time, electric modulus. The data shows that PVC gels’ conductive properties are just as, if not more, important as their dielectric properties in electromechanical transduction applications. The electrode polarization (EP) and its impact on the impedance and dielectric spectra of PVC gels, as well as the developed asymmetric space charge at the anode, are discussed. The electric modulus and tan δ spectra are used for the fitting of Cole-Cole (CC) and Debye relaxation models for gels of varying plasticizer content. The electrostatic adhesive force for PVC gels of varying plasticizer is also measured, indicating large electrostatic adhesion (>2 N cm -2 ). A cyclic linear voltage sweep is used to clarify the dynamics of space charge within the gels. The peak current (associated with space charge development) is seen to be concurrent with the onset of mechanical deformation, showing the asymmetric charge as the origin of electromechanical transduction. Additionally, the maximum charge transferred (as measured by the integration of current over time) before space charge development is found to correlate with the electrostatic adhesive force measured for the gels, pointing to a new method of characterizing PVC gels for actuation.

Instruments & Instrumentation↗
DOE OSTI2021

Theoretical predictive screening of noble-metal-containing M 3 AuC 2 (M = Ti, V, and Cr) MAX phases

Using first-principles density functional theory (DFT), the ground state physical properties of the newly synthesized noble-metal-containing Ti 3 AuC 2 MAX phase have been investigated. The effect of transition-element Ti replacement (V and Cr) on physical properties, including structural, elastic, electronic, thermal, and optical are presented. The optimized lattice parameters of Ti 3 AuC 2 MAX phase are in good agreement with the experimental values and decrease when we replace Ti with V and then Cr. The magnetic properties of M 3 AuC 2 are predicted by using generalized gradient approximation (GGA) incorporating onsite electron correlation parameter (Hubbard U parameter) within DFT. Out of three studied MAX phases, V 3 AuC 2 and Cr 3 AuC 2 phases exhibit magnetism. The thermodynamical stability of M 3 AuC 2 (M = Ti, V, and Cr) phases is discussed by the formation enthalpy with respect to their most competing phases. The electronic structure reveals that these phases have metallic nature and are electrically anisotropic. The M-element replacement has an effect on the bonding properties of M 3 AuC 2 . The bonding between M-C is in the order of Cr 3 AuC 2 > V 3 AuC 2 > Ti 3 AuC 2 according to their peak positions and heights of density of states in the occupied site, which is also confirmed from the charge density distribution. The elastic properties indicate that M 3 AuC 2 phases are ductile, machinable, less stiff, and better resistant to thermal shock and are elastically anisotropic. To understand the properties of M 3 AuC 2 for the extreme environment, we employed a quasi-harmonic Debye model at the pressure and temperature range of 0–50 GPa and 0–1600 K, respectively. Additionally, we evaluated thermal conductivity and melting temperature to further understand the potential of these MAX phases in coating applications at elevated temperature. In relation to optical properties, these MAX phases have a reasonable absorption coefficient in the visible as well as in the ultra-violet regions. The reflectivity of M 3 AuC 2 phases is polarization dependent and of 45 % against the visible region, which reveals its potential as coating material to minimize solar heating.

312 MAX phases↗