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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SUSY dark matter: Beyond the standard paradigm

Within the framework of the Minimal Supersymmetric Standard Model (MSSM), we explore a decoupling of the parameters into separate sectors that determine consistency with collider data, the abundance of dark matter, and potential signatures at direct dark matter searches. We consider weak-scale bino-like neutralino dark matter, and find that annihilations via light slepton exchange present a viable mechanism for obtaining the appropriate dark matter abundance assuming a thermal history. Constraints and prospects for discovery of these models are discussed, including the possibility that direct dark matter searches may be sensitive to these models if light squarks exhibit left-right mixing. Differences between the scenarios presented here and the typical expectations for the MSSM are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Optimization of current waveform tailoring for magnetically driven isentropic compression experiments

The Thor pulsed power generator is being developed at Sandia National Laboratories. The design consists of up to 288 decoupled and transit time isolated capacitor-switch units, called “bricks,” that can be individually triggered to achieve a high degree of pulse tailoring for magnetically driven isentropic compression experiments (ICE) [D. B. Reisman et al., Phys. Rev. Spec. Top.–Accel. Beams 18, 090401 (2015)]. The connecting transmission lines are impedance matched to the bricks, allowing the capacitor energy to be efficiently delivered to an ICE strip-line load with peak pressures of over 100 GPa. Thor will drive experiments to explore equation of state, material strength, and phase transition properties of a wide variety of materials. We present an optimization process for producing tailored current pulses, a requirement for many material studies, on the Thor generator. This technique, which is unique to the novel “current-adder” architecture used by Thor, entirely avoids the iterative use of complex circuit models to converge to the desired electrical pulse. We begin with magnetohydrodynamic simulations for a given material to determine its time dependent pressure and thus the desired strip-line load current and voltage. Because the bricks are connected to a central power flow section through transit-time isolated coaxial cables of constant impedance, the brick forward-going pulses are independent of each other. We observe that the desired equivalent forward-going current driving the pulse must be equal to the sum of the individual brick forward-going currents. We find a set of optimal brick delay times by requiring that the L{sub 2} norm of the difference between the brick-sum current and the desired forward-going current be a minimum. We describe the optimization procedure for the Thor design and show results for various materials of interest.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Remapping HELENA to incompressible plasma rotation parallel to the magnetic field

Plasma rotation in connection to both zonal and mean (equilibrium) flows can play a role in the transitions to the advanced confinement regimes in tokamaks, as the L-H transition and the formation of internal transport barriers (ITBs). For incompressible rotation, the equilibrium is governed by a generalised Grad-Shafranov (GGS) equation and a decoupled Bernoulli-type equation for the pressure. For parallel flow, the GGS equation can be transformed to one identical in form with the usual Grad-Shafranov equation. In the present study on the basis of the latter equation, we have extended HELENA, an equilibrium fixed boundary solver. The extended code solves the GGS equation for a variety of the two free-surface-function terms involved for arbitrary Alfvén Mach number and density functions. We have constructed diverted-boundary equilibria pertinent to ITER and examined their characteristics, in particular, as concerns the impact of rotation on certain equilibrium quantities. It turns out that the rotation and its shear affect noticeably the pressure and toroidal current density with the impact on the current density being stronger in the parallel direction than in the toroidal one.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Stress compensation for arbitrary curvature control in vanadium dioxide phase transition actuators

Due to its thermally driven structural phase transition, vanadium dioxide (VO{sub 2}) has emerged as a promising material for micro/nano-actuators with superior volumetric work density, actuation amplitude, and repetition frequency. However, the high initial curvature of VO{sub 2} actuators severely obstructs the actuation performance and application. Here, we introduce a “seesaw” method of fabricating tri-layer cantilevers to compensate for the residual stress and realize nearly arbitrary curvature control of VO{sub 2} actuators. By simply adjusting the thicknesses of the individual layers, cantilevers with positive, zero, or negative curvatures can be engineered. The actuation amplitude can be decoupled from the curvature and controlled independently as well. Based on the experimentally measured residual stresses, we demonstrate sub-micron thick VO{sub 2} actuators with nearly zero final curvature and a high actuation amplitude simultaneously. This “seesaw” method can be further extended to the curvature engineering of other microelectromechanical system multi-layer structures where large stress-mismatch between layers are inevitable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A high-stability non-contact dilatometer for low-amplitude temperature-modulated measurements

Temperature modulated thermophysical measurements can deliver valuable insights into the phase transformation behavior of many different materials. While especially for non-metallic systems at low temperatures numerous powerful methods exist, no high-temperature device suitable for modulated measurements of bulk metallic alloy samples is available for routine use. In this work a dilatometer for temperature modulated isothermal and non-isothermal measurements in the temperature range from room temperature to 1300 K is presented. The length measuring system is based on a two-beam Michelson laser interferometer with an incremental resolution of 20 pm. The non-contact measurement principle allows for resolving sinusoidal length change signals with amplitudes in the sub-500 nm range and physically decouples the length measuring system from the temperature modulation and heating control. To demonstrate the low-amplitude capabilities, results for the thermal expansion of nickel for two different modulation frequencies are presented. These results prove that the novel method can be used to routinely resolve length-change signals of metallic samples with temperature amplitudes well below 1 K. This high resolution in combination with the non-contact measurement principle significantly extends the application range of modulated dilatometry towards high-stability phase transformation measurements on complex alloys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.

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

Aging kinetics of levoglucosan orientational glass as a rate dispersion process and consequences for the heterogeneous dynamics view

Aging kinetics of a glass is currently modeled in terms of slowing of its α-relaxation dynamics, whose features are interpreted in terms of dynamic heterogeneity, i.e., formation and decay of spatially and temporally distinct nm-size regions. To test the merits of this view, we studied the calorimetric effects of aging an orientational glass of levoglucosan crystal in which such regions would not form in the same way as they form in liquids, and persist in structural glasses, because there is no liquid-like molecular diffusion in the crystal. By measuring the heat capacity, C{sub p}, we determined the change in the enthalpy, H, and the entropy, S, during two aging-protocols: (a) keeping the samples isothermally at temperature, T{sub a}, and measuring the changes after different aging times, t{sub a}, and (b) keeping the samples at different T{sub a}s and measuring the changes after the same t{sub a}. A model-free analysis of the data shows that as t{sub a} is increased (procedure (a)), H and S decrease according to a dispersive rate kinetics, and as T{sub a} is increased (procedure (b)), H and S first increase, reach a local maximum at a certain T{sub a}, and then decrease. Even though there is no translational diffusion to produce (liquid-like) free volume, and no translational-rotational decoupling, the aging features are indistinguishable from those of structural glasses. We also find that the Kohlrausch parameter, originally fitted to the glass-aging data, decreases with decrease in T{sub a}, which is incompatible with the current use of the aging data for estimating the α-relaxation time. We argue that the vibrational state of a glass is naturally incompatible with its configurational state, and both change on aging until they are compatible, in the equilibrium liquid. So, dipolar fluctuations seen as the α-relaxation would not be the same motions that cause aging. We suggest that aging kinetics is intrinsically dispersive with its own characteristic rate constant and it does not yield the α-relaxation rate. In this view, thermodynamic and other properties define the fictive temperature; the real or imaginary components of a dynamic property do not define it. While particles’ overall motions may still play a crucial role in (structural) glass physics, we conclude that translational diffusion alone is not a requirement for structure stabilization on aging of a kinetically frozen state.

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

Communication: Contrasting effects of glycerol and DMSO on lipid membrane surface hydration dynamics and forces

Glycerol and dimethyl sulfoxide (DMSO) are commonly used cryoprotectants in cellular systems, but due to the challenges of measuring the properties of surface-bound solvent, fundamental questions remain regarding the concentration, interactions, and conformation of these solutes at lipid membrane surfaces. We measured the surface water diffusivity at gel-phase dipalmitoylphosphatidylcholine (DPPC) bilayer surfaces in aqueous solutions containing ≤7.5 mol. % of DMSO or glycerol using Overhauser dynamic nuclear polarization. We found that glycerol similarly affects the diffusivity of water near the bilayer surface and that in the bulk solution (within 20%), while DMSO substantially increases the diffusivity of surface water relative to bulk water. We compare these measurements of water dynamics with those of equilibrium forces between DPPC bilayers in the same solvent mixtures. DMSO greatly decreases the range and magnitude of the repulsive forces between the bilayers, whereas glycerol increases it. We propose that the differences in hydrogen bonding capability of the two solutes leads DMSO to dehydrate the lipid head groups, while glycerol affects surface hydration only as much as it affects the bulk water properties. The results suggest that the mechanism of the two most common cryoprotectants must be fundamentally different: in the case of DMSO by decoupling the solvent from the lipid surface, and in the case of glycerol by altering the hydrogen bond structure and intermolecular cohesion of the global solvent, as manifested by increased solvent viscosity.

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

Electrochemomechanics with flexoelectricity and modelling of electrochemical strain microscopy in mixed ionic-electronic conductors

Recently, a new scanning probe microscopy approach, referred to as electrochemical strain microscopy (ESM), for probing local ionic flows and electrochemical reactions in solids based on the bias-strain coupling was proposed by Morozovska et al. Then, a series of theoretical papers for analyzing the image formation and spectroscopic mechanism of ESM were published within the framework of Fermi-Dirac statistics, the Vegard law, the direct flexoelectric coupling effect, the electrostriction effect, and so on. However, most of the models in these papers are limited to the partial coupling or particular process, and numerically solved by using decoupling approximation. In this paper, to model the ESM measurement with the coupling electrical-chemical-mechanical process, the chemical Gibbs function variational principle for the thermal electrical chemical mechanical fully coupling problem is proposed. The fully coupling governing equations are derived from the variational principle. When the tip concentrates the electric field within a small volume of the material, the inhomogeneous electric field is induced. So, both direct and inverse flexoelectric effects should be taken into account. Here, the bulk defect electrochemical reactions are also taken into account, which are usually omitted in the existing works. This theory can be used to deal with coupling problems in solids, including conductors, semiconductors, and piezoelectric and non-piezoelectric dielectrics. As an application of this work, a developed initial-boundary value problem is solved numerically in a mixed ion-electronic conductor. Numerical results show that it is meaningful and necessary to consider the bulk defect chemical reaction. Besides, the chemical reaction and the flexoelectric effect have an interactive influence on each other. This work can provide theoretical basis for the ESM as well as investigating the bulk chemical reaction process in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coupling of electrostatic ion cyclotron and ion acoustic waves in the solar wind

The coupling of electrostatic ion cyclotron and ion acoustic waves is examined in three component magnetized plasma consisting of electrons, protons, and alpha particles. In the theoretical model relevant to solar wind plasma, electrons are assumed to be superthermal with kappa distribution and protons as well as alpha particles follow the fluid dynamical equations. A general linear dispersion relation is derived for such a plasma system which is analyzed both analytically and numerically. For parallel propagation, electrostatic ion cyclotron (proton and helium cyclotron) and ion acoustic (slow and fast) modes are decoupled. For oblique propagation, coupling between the cyclotron and acoustic modes occurs. Furthermore, when the angle of propagation is increased, the separation between acoustic and cyclotron modes increases which is an indication of weaker coupling at large angle of propagation. For perpendicular propagation, only cyclotron modes are observed. The effect of various parameters such as number density and temperature of alpha particles and superthermality on dispersion characteristics is examined in details. The coupling between various modes occurs for small values of wavenumber.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

State-to-state differential cross sections for D 2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant

Here, state-to-state differential cross sections (DCSs) are computed quantum mechanically in full dimensionality for the title reaction using a reactant-product decoupling scheme. The DCSs are calculated at three collision energies of 0.25, 0.28, and 0.34 eV, corresponding to the existing experimental results. In good agreement with experiment, the calculated DCSs are dominated by backward scattering, thanks to the direct rebound mechanism, and the DOH product has two quanta of OD stretching vibration in the newly formed OD bond. In addition, the vibrational excitation of the OH reactant is found to result in a very different but predictable vibrational distribution of the DOH product. It is further shown at the state-to-state level that the DCSs of the DOH( v OD , v b , v OH ) product state from the OH( v = 1) reactant state resemble the ones of the DOH( v OD , v b , v OH -1) product state from the OH( v = 0) reactant state, thanks to the spectator nature of the OH moiety.

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

Size-effect in layered ferrielectric CuInP 2 S 6

In this paper, we report on polarization switching properties of thin flakes of van der Waals ferrielectric CuInP 2 S 6 . We observe mesoscale polarization domains, ferroelectric switching, and the Curie temperature above 299 K down to a thickness of ~50 nm. However, the electromechanical response is progressively suppressed below 50 nm, and vanishes at room temperature at a thickness of ~10 nm. Though larger than a single layer, 10 nm is still a very small value compared to the expectations for an intrinsic ferroelectric semiconductor. We therefore propose a model for a doped surface layer that screens spontaneous polarization in this material. The charges in the screening layer may also participate in secondary chemical reactions, which may explain domain pinning observed in thermal cycling of the flakes above the Curie temperature. At the same time, ferroelectric switching is intertwined with ionic diffusion, resulting in erratic and damaging switching at room temperature. Finally, owing to much stronger temperature dependence of ionic diffusion, the two phenomena can be decoupled allowing more reliable switching to be obtained at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantum-state-resolved reactivity of overtone excited CH 4 on Ni(111): Comparing experiment and theory

Quantum state resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH 4 on Ni(111). IR-IR double resonance excitation in a molecular beam was used to prepare CH 4 in three different vibrational symmetry components A 1 , E, and F 2 of the 2ν 32 antisymmetric stretch overtone vibration as well as in the ν1+ν3 symmetric plus antisymmetric C-H stretch combination band of F 2 symmetry. We measured the quantum state specific dissociation probability S 0 (sticking coefficient) for each of the four vibrational states by detecting chemisorbed carbon on Ni(111) as the product of CH 4 dissociation by Auger electron spectroscopy. We also observe strong mode specificity, where S 0 for the most reactive state ν 1 +ν 3 is an order of magnitude higher than for the least reactive, more energetic 2ν 3 -E state. Our first principles quantum scattering calculations show that as molecules in the ν1 state approach the surface, the vibrational amplitude becomes localized on the reacting C-H bond, making them very reactive. We found that this behavior results from the weakening of the reacting C-H bond as the molecule approaches the surface, decoupling its motion from the three non-reacting C-H stretches. Similarly, we find that overtone normal mode states with more ν 1 character are more reactive: S 0 (2ν 1 ) > S 0 (ν 1 +ν 3 ) > S 0 (2ν 3 ). The 2ν 3 eigenstates excited in the experiment can be written as linear combinations of these normal mode states. The highly reactive 2ν 1 and ν 1 +ν 3 normal modes, being of A 1 and F 2 symmetry, can contribute to the 2ν 3 -A 1 and 2ν 3 -F 2 eigenstates, respectively, boosting their reactivity over the E component, which contains no ν 1 character due to symmetry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Mitigation of cross-beam energy transfer in symmetric implosions on OMEGA using wavelength detuning

The effects of frequency detuning laser beams in direct-drive symmetric implosions were investigated with a 3-D cross-beam energy transfer (CBET) model. Our model shows that interactions between beams with relative angles between 45° and 90° are most significant for CBET in OMEGA direct-drive implosions. There is no net exchange in power between beams but there is significant redistribution of power from the ingoing central portion of the beam profile to the outgoing edge as it is exiting the plasma, reducing the total absorbed power. Furthermore, redistribution of laser power because of CBET increases the root-mean-square (rms) absorption nonuniformity by an order of magnitude. CBET mitigation by shifting relative wavelengths of three groups of laser beams fed by each of the different beamlines was modeled. At an on-target wavelength shift of Δλ ~ 10 Å, the total laser absorption was maximized, and the rms absorption nonuniformity was near minimum. In order to completely decouple the three groups of beams from each other requires wavelength shifts Δλ > 30 Å.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Photothermoelastic contrast in nanoscale infrared spectroscopy

The contrast formation mechanism in nanoscale Infrared (IR) Spectroscopy is analyzed. The temperature distribution and elastic displacement across the illuminated T-shape boundary between two materials with different IR-radiation absorption coefficients and thermo-physical and elastic properties located on a rigid substrate are calculated self-consistently for different frequencies f ~ (1 kHz–1 MHz) of IR-radiation modulation (fully coupled problem). Analytical expressions for the temperature and displacement profiles across the “thermo-elastic step” are derived in the decoupling approximation for f = 0 (“static limit”), and conditions for approximation validity at low frequencies of IR-modulation are established. The step height was found to be thickness-independent for thick layers and proportional to the square of the thickness for very thin films. The theoretical results will be of potential interest for applications in the scanning thermo-ionic and thermal infrared microscopies for relatively long sample thermalization times and possibly for photothermal induced resonance microscopy using optomechanical probes.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Radiation-induced direct bandgap transition in few-layer MoS 2

We report photoluminescence (PL) spectroscopy of air-suspended and substrate-supported molybdenum disulfide (MoS 2 ) taken before and after exposure to proton radiation. For 2-, 3-, and 4-layer MoS 2 , the radiation causes a substantial (>10×) suppression of the indirect bandgap emission, likely due to a radiation-induced decoupling of the layers. For all samples measured (including the monolayer), we see the emergence of a defect-induced shoulder peak at around 1.7 eV, which is redshifted from the main direct bandgap emission at 1.85 eV. Here, defects induced by the radiation trap the excitons and cause them to be redshifted from the main direct band emission. After annealing, the defect-induced sideband disappears, but the indirect band emission remains suppressed, indicating a permanent transition into a direct bandgap material. While suspended 2-, 3-, and 4-layer MoS 2 show no change in the intensity of the direct band emission after radiation exposure, substrate-supported MoS 2 exhibits an approximately 2-fold increase in the direct bandgap emission after irradiation. Suspended monolayer MoS 2 shows a 2–3× drop in PL intensity; however, substrate-supported monolayer MoS 2 shows a 2-fold increase in the direct band emission.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al.[Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quan-tum yield, emittance, and emission models needed by beam optics codes are discussed. Published by AIP Publishing. https://doi.org/10.1063/1.5008600

36 MATERIALS SCIENCE↗