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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Controlling ferromagnetism of (In,Fe)As semiconductors by electron doping

Based on experimental results, using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method and Monte Carlo simulation, we study the mechanism of ferromagnetic behavior of (In,Fe)As. We show that with doped Be atoms occupying in interstitial sites, chemical pair interactions between atoms and magnetic exchange interactions between Fe atoms change due to electron concentration. Therefore, by controlling the doping process, magnetic behavior of (In,Fe)As is controlled and ferromagnetism is observed in this semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Statistical analysis of the dynamics of secondary electrons in the flare of a high-voltage beam-type discharge

In the present work, results of investigations into the dynamics of secondary electrons with helium atoms in the presence of the reverse electric field arising in the flare of a high-voltage pulsed beam-type discharge and leading to degradation of the primary electron beam are presented. The electric field in the discharge of this type at moderate pressures can reach several hundred V/cm and leads to considerable changes in the kinetics of secondary electrons created in the process of propagation of the electron beam generated in the accelerating gap with a grid anode. Moving in the accelerating electric field toward the anode, secondary electrons create the so-called compensating current to the anode. The character of electron motion and the compensating current itself are determined by the ratio of the field strength to the concentration of atoms (E/n). The energy and angular spectra of secondary electrons are calculated by the Monte Carlo method for different ratios E/n of the electric field strength to the helium atom concentration. The motion of secondary electrons with threshold energy is studied for inelastic collisions of helium atoms and differential analysis is carried out of the collisional processes causing energy losses of electrons in helium for different E/n values. The mechanism of creation and accumulation of slow electrons as a result of inelastic collisions of secondary electrons with helium atoms and selective population of metastable states of helium atoms is considered. It is demonstrated that in a wide range of E/n values the motion of secondary electrons in the beam-type discharge flare has the character of drift. At E/n values characteristic for the discharge of the given type, the drift velocity of these electrons is calculated and compared with the available experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dynamics of the fully stripped ion-hydrogen atom charge exchange process in dense quantum plasmas

The plasma screening effects of dense quantum plasmas on charge exchange processes of a fully stripped ion colliding with a hydrogen atom are studied by the classical trajectory Monte Carlo method. The inter-particle interactions are described by the exponential cosine-screened Coulomb potentials. It is found that in weak screening conditions, cross sections increase with the increase of the ionic charge Z. However, in strong screening conditions, the dependence of cross sections on the ionic charge is related to the incident particle energy. At high energies, cross sections show a linear increase with the increase of Z, whereas at low energies, cross sections for Z≥4 become approximately the same. The He{sup 2+} and C{sup 6+} impacting charge exchange cross sections in dense quantum plasmas are also compared with those in weakly coupled plasmas. The interactions are described by the static screened Coulomb potential. It is found that for both He{sup 2+} and C{sup 6+}, the oscillatory screening effects of dense quantum plasmas are almost negligible in weak screening conditions. However, in strong screening conditions, the oscillatory screening effects enhance the screening effects of dense quantum plasmas, and the enhancement becomes more and more significant with the increase of the screening parameter and the ionic charge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Variance-based sensitivity indices for stochastic models with correlated inputs

The goal of this article is the formulation of the principles of one of the possible strategies in implementing correlation between input random variables so as to be usable for algorithm development and the evaluation of Sobol’s sensitivity analysis. With regard to the types of stochastic computational models, which are commonly found in structural mechanics, an algorithm was designed for effective use in conjunction with Monte Carlo methods. Sensitivity indices are evaluated for all possible permutations of the decorrelation procedures for input parameters. The evaluation of Sobol’s sensitivity coefficients is illustrated on an example in which a computational model was used for the analysis of the resistance of a steel bar in tension with statistically dependent input geometric characteristics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The ensemble switch method for computing interfacial tensions

We present a systematic thermodynamic integration approach to compute interfacial tensions for solid-liquid interfaces, which is based on the ensemble switch method. Applying Monte Carlo simulations and finite-size scaling techniques, we obtain results for hard spheres, which are in agreement with previous computations. The case of solid-liquid interfaces in a variant of the effective Asakura-Oosawa model and of liquid-vapor interfaces in the Lennard-Jones model are discussed as well. We demonstrate that a thorough finite-size analysis of the simulation data is required to obtain precise results for the interfacial tension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Hard convex lens-shaped particles: Densest-known packings and phase behavior

By using theoretical methods and Monte Carlo simulations, this work investigates dense ordered packings and equilibrium phase behavior (from the low-density isotropic fluid regime to the high-density crystalline solid regime) of monodisperse systems of hard convex lens-shaped particles as defined by the volume common to two intersecting congruent spheres. We show that, while the overall similarity of their shape to that of hard oblate ellipsoids is reflected in a qualitatively similar phase diagram, differences are more pronounced in the high-density crystal phase up to the densest-known packings determined here. In contrast to those non-(Bravais)-lattice two-particle basis crystals that are the densest-known packings of hard (oblate) ellipsoids, hard convex lens-shaped particles pack more densely in two types of degenerate crystalline structures: (i) non-(Bravais)-lattice two-particle basis body-centered-orthorhombic-like crystals and (ii) (Bravais) lattice monoclinic crystals. By stacking at will, regularly or irregularly, laminae of these two crystals, infinitely degenerate, generally non-periodic in the stacking direction, dense packings can be constructed that are consistent with recent organizing principles. While deferring the assessment of which of these dense ordered structures is thermodynamically stable in the high-density crystalline solid regime, the degeneracy of their densest-known packings strongly suggests that colloidal convex lens-shaped particles could be better glass formers than colloidal spheres because of the additional rotational degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Low pressure microplasmas enabled by field ionization: Kinetic modeling

A principle of microplasma generation that utilizes field emission of electrons at the cathode and field ionization producing ions at the anode, both processes relying on nanorods or nanotubes, is explored theoretically. In this plasma generation concept, collisional ionization of atoms and molecules by electron impact would play a negligible role. Analytical estimates as well as plasma kinetic modeling by particle-in-cell method with Monte Carlo collisions in argon confirm that this principle can enable substantial plasma densities at near-collisionless microgaps, while requiring relatively low voltages, less than 100 V. An order of magnitude increase in electron number density can be achieved due to enhancement of field emission at the cathode by positive space charge at high field ionization ion current densities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Monte Carlo explicitly correlated second-order many-body perturbation theory

A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an explicit function of the electron-electron distance (geminal), and its associated excitation amplitudes held fixed at the values suggested by Ten-no. The integrals are directly evaluated (without a resolution-of-the-identity approximation or an auxiliary basis set) by the Metropolis Monte Carlo method. Applications of this method to 17 molecular correlation energies and 12 gas-phase reaction energies reveal that both the nonvariational and variational formulas for the correction give reliable correlation energies (98% or higher) and reaction energies (within 2 kJ mol -1 with a smaller statistical uncertainty) near the complete-basis-set limits by using just the aug-cc-pVDZ basis set. The nonvariational formula is found to be 2–10 times less expensive to evaluate than the variational one, though the latter yields energies that are bounded from below and is, therefore, slightly but systematically more accurate for energy differences. Being capable of using virtually any geminal form, the method confirms the best overall performance of the Slater-type geminal among 6 forms satisfying the same cusp conditions. Lastly, not having to precompute lower-dimensional integrals analytically, to store them on disk, or to transform them in a nonscalable dense-matrix-multiplication algorithm, the method scales favorably with both system size and computer size; the cost increases only as O(n 4 ) with the number of orbitals (n), and its parallel efficiency reaches 99.9% of the ideal case on going from 16 to 4096 computer processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Mechanical and optical response of [100] lithium fluoride to multi-megabar dynamic pressures

An understanding of the mechanical and optical properties of lithium fluoride (LiF) is essential to its use as a transparent tamper and window for dynamic materials experiments. In order to improve models for this material, we applied iterative Lagrangian analysis to ten independent sets of data from magnetically driven planar shockless compression experiments on single crystal [100] LiF to pressures as high as 350 GPa. We found that the compression response disagreed with a prevalent tabular equation of state for LiF that is commonly used to interpret shockless compression experiments. We also present complementary data from ab initio calculations performed using the diffusion quantum Monte Carlo method. The agreement between these two data sets lends confidence to our interpretation. In order to aid in future experimental analysis, we have modified the tabular equation of state to match the new data. We have also extended knowledge of the optical properties of LiF via shock-compression and shockless compression experiments, refining the transmissibility limit, measuring the refractive index to ~300 GPa, and confirming the nonlinear dependence of the refractive index on density. Lastly, we present a new model for the refractive index of LiF that includes temperature dependence and describe a procedure for correcting apparent velocity to true velocity for dynamic compression experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of polarization forces on carbon deposition on a non-spherical nanoparticle. Monte Carlo simulations [Effect of polarization forces on atom deposition on a non-spherical nanoparticle. Monte Carlo simulations]

Trajectories of a polarizable species (atoms or molecules) in the vicinity of a negatively charged nanoparticle (at a floating potential) are considered. The atoms are pulled into regions of strong electric field by polarization forces. The polarization increases the deposition rate of the atoms and molecules at the nanoparticle. The effect of the non-spherical shape of the nanoparticle is investigated by the Monte Carlo method. The shape of the non-spherical nanoparticle is approximated by an ellipsoid. The total deposition rate and its flux density distribution along the nanoparticle surface are calculated. As a result, it is shown that the flux density is not uniform along the surface. It is maximal at the nanoparticle tips.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Soft X-ray emission from laser-irradiated gold foils

Here, this paper reports measurements of soft-x-ray emission from gold foils irradiated by 6 ns laser pulses, and analysis and simulations of the observations. These foils can be used as x-ray sources to drive a wide range of experiments. A multichannel, photodiode array measured the time-resolved, soft-x-ray emission. A soft-x-ray framing camera imaged the emission in selected energy bands. Foil thicknesses were from 0.5 to 1.5 μm. The imaging data show that the region emitting soft x-rays grows throughout the laser drive, on both the front and rear surfaces. Analysis of the emitted radiation flux from the rear surface, taking the time-dependent spot size into account, showed that the peak effective temperature of 0.5-μm-thick foils is near 88 eV, while that of 0.75-μm-thick foils is near 78 eV. A Monte Carlo method was used to evaluate the component of the uncertainty in the effective temperature introduced by variations in signal voltages and by uncertainty in the size of the emitting spot. This was found to be near ±2 eV in most cases. Simple theoretical considerations explain the main features of the observations. The Florence code, working with atomic physics from sophisticated models, proved able to reproduce the main features of the observed spectra with 1D simulations in which the laser energy flux was adjusted on the basis of the observed lateral spreading of energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg 1/3 Nb 2/3 )O 3 -0.295PbTiO 3 : Temperature-induced metastable local structure and field-induced polarization rotation

The solid solution of (100 – x )%Pb(Mg 1/3 Nb 2/3 )O 3 - x %PbTiO 3 (PMN- x PT) exhibits ultrahigh piezoelectric and dielectric properties near the morphotropic phase boundary compositions and, as such, has been extensively studied in recent years. Recently, 2.5 mol. % Sm-doped PMN-29PT polycrystalline ceramics were reported to possess the highest piezoelectric coefficients (~1500 pC/N) among all reported piezoceramics, but the atomic-scale mechanisms for such high piezoelectric properties are not yet clear. Here, in situ X-ray diffraction and X-ray total scattering measurements during the application of an electric field, together with in situ total scattering measurement at different temperatures, were conducted for 2.5 mol. % Sm-doped PMN-29.5PT (2.5Sm-PMN-29.5PT). Both the largest field-induced strain and the piezoelectric response were found in the crystallites oriented with their &#12296 100 &#12297 PC directions parallel to the applied field. The local Pb displacement was analyzed using the reverse Monte Carlo method based on the pair distribution functions at different temperatures, where a temperature-induced directional change of Pb displacement was observed. Based on the experimental observations, a field-induced polarization rotation is suggested to be the dominant mechanism for the ultrahigh piezoelectricity of the 2.5Sm-PMN-29.5PT ceramic, while the ease of polarization rotation is possibly attributed to the temperature-induced metastable local monoclinic symmetries with their polar axes close to &#12296 111 &#12297 PC .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling DC electrical breakdown using a truncated emission spectrum for trapped radiation

Spontaneously emitted radiation from excited atoms can be of principle importance in certain modes of electrical breakdown, especially positive streamers and some regimes of Townsend breakdown. The electrostatic particle-in-cell code Aleph utilizes the direct simulation Monte Carlo method to compute radiation transport. When there is strong radiation trapping, this approach is limited in that it must resolve the timescale associated with self-absorption. This renders many cases computationally intractable as sub-femtosecond time steps can be required to compute solutions for phenomena that occur over nanoseconds or microseconds. For two specific cases which exhibit strong radiation trapping, we find that spontaneous emissions having a frequency near the line center are inactive in the breakdown process and can be neglected. This enables larger time steps and a computational speedup of up to two orders of magnitude is observed. Some considerations for determining the validity of making such an approximation for Townsend breakdown problems and positive ionization wave problems are presented.

Roberds, N. A.↗
DOE OSTI2021

Top-level physics requirements and simulated performance of the MRSt on the National Ignition Facility

The time-resolving Magnetic Recoil Spectrometer (MRSt) for the National Ignition Facility (NIF) has been identified by the US National Diagnostic Working Group as one of the transformational diagnostics that will reshape the way inertial confinement fusion (ICF) implosions are diagnosed. The MRSt will measure the time-resolved neutron spectrum of an implosion, from which the time-resolved ion temperature, areal density, and yield will be inferred. Top-level physics requirements for the MRSt were determined based on simulations of numerous ICF implosions with varying degrees of alpha heating, P2 asymmetry, and mix. Synthetic MRSt data were subsequently generated for different configurations using Monte–Carlo methods to determine its performance in relation to the requirements. The system was found to meet most requirements at current neutron yields at the NIF. This work was supported by the DOE and LLNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Bandgap analysis and carrier localization in cation-disordered ZnGeN 2

The bandgap of ZnGeN 2 changes with the degree of cation site disorder and is sought in light emitting diodes for emission at green to amber wavelengths. By combining the perspectives of carrier localization and defect states, we analyze the impact of different degrees of disorder on electronic properties in ZnGeN 2 , addressing a gap in current studies, which largely focus on dilute or fully disordered systems. The present study demonstrates changes in the density of states and localization of carriers in ZnGeN 2 calculated using bandgap-corrected density functional theory and hybrid calculations on partially disordered supercells generated using the Monte Carlo method. We use localization and density of states to discuss the ill-defined nature of a bandgap in a disordered material and identify site disorder and its impact on the structure as a mechanism controlling electronic properties and potential device performance. Decreasing the order parameter results in a large reduction of the bandgap. The reduction in bandgap is due, in part, to isolated, localized states that form above the valence band continuum associated with nitrogen coordinated by more zinc than germanium. The prevalence of defect states in all but the perfectly ordered structure creates challenges for incorporating disordered ZnGeN 2 into optical devices, but the localization associated with these defects provides insight into the mechanisms of electron/hole recombination in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermal-fluctuation effects on small-scale statistics in turbulent gas flow

Kolmogorov's theory of turbulence assumes that the small-scale turbulent structures in the energy cascade are universal and are determined by the energy dissipation rate and the kinematic viscosity alone. However, thermal fluctuations, absent from the continuum description, terminate the energy cascade near the Kolmogorov length scale. Here, we propose a simple superposition model to account for the effects of thermal fluctuations on small-scale turbulence statistics. Furthermore, for compressible Taylor–Green vortex flow, we demonstrate that the superposition model in conjunction with data from direct numerical simulation of the Navier–Stokes equations yields spectra and structure functions that agree with the corresponding quantities computed from the direct simulation Monte Carlo method of molecular gas dynamics, verifying the importance of thermal fluctuations in the dissipation range.

42 ENGINEERING↗
DOE OSTI2025

Rarefied xenon flow in orificed hollow cathodes

A parametric study is conducted to quantify the effect of the keeper electrode geometry on the xenon neutral flow quantities within orificed hollow cathodes, prior to ignition. The keeper impinges directly on the flow out of the cathode orifice and its geometry influences the product between the pressure in the orifice–keeper region and the cathode-to-keeper distance. A representative cathode is simulated using the Direct Simulation Monte Carlo method. The numerical model is first validated with computational results from the literature. A parametric study is then conducted. Parameters include the cathode pressure–diameter in the range of 1–5 Torr cm and the following geometric ratios (and ranges): cathode orifice-to-inner radii (0.1–0.7), keeper orifice-to-cathode orifice radii (1–5), and keeper distance-to-cathode-orifice diameter (0.5–10). It is found that, if both keeper and cathode have identical orifice radii, the flow remains subsonic in the orifice-to-keeper region. In most cases, however, the flow becomes underexpanded and supersonic, and the static pressure within the orifice-to-keeper region is, on average, 4% that of the upstream pressure value. The orifice–keeper region pressure increases with either a decrease in the keeper orifice diameter or an increase in the distance between cathode and keeper, in agreement with literature data. Both trends are explained through conservation laws. A statistical study of numerical results reveals that the ratio of ignition-to-nominal mass flow rates has a most probable value of 50, which suggests that heaterless cathode ignition at a minimum DC voltage may be achieved by increasing the input mass flow rate by a factor of 50.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fusion burn-propagation simulations using the collisional and radiative particle-in-cell code TRIFORCE

The ability to accurately model burn propagation in inertial confinement fusion plasmas is crucial for advancing fusion energy research. This work presents enhancements to the triforce hybrid fluid-kinetic multiphysics code, focusing on its kinetic half, which employs the particle-in-cell (PIC) method with Monte Carlo collisions (MCC). We use a moment-preserving collision model that mitigates numerical noise, particularly in spherical geometries where particle weights vary significantly. Additionally, we refine the treatment of inverse bremsstrahlung to account for electron–ion collision frequency reductions in degenerate plasmas and incorporate a blackbody radiation source to enable realistic photon injection. These improvements enable the simulation of 1-dimensional (1D) spherical fusion burn propagation in deuterium–tritium plasmas. Benchmark comparisons with the hydra radiation-hydrodynamics code confirm that triforce accurately captures the dynamics of hot-spot expansion and burn propagation, demonstrating sensitivity to ignition thresholds consistent with theoretical models. Findings show the ignition cliff to be less steep in our work compared to radiation-hydrodynamic modeling. These results highlight the role of kinetic effects in fusion ignition physics and underscore the necessity of hybrid fluid-kinetic models for advancing predictive capabilities in high-energy-density plasma systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗