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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Layer-by-Layer Analysis of the Thickness Distribution of Silicon Dioxide in the Structure SiO{sub 2}/Si(111) by Inelastic Electron Scattering Cross-Section Spectroscopy

The SiO{sub 2}-concentration profile in the structure SiO{sub 2}/Si(111) is determined from experimental spectra of the cross section for the inelastic scattering of reflected electrons in the primary electron energy range from 300 to 3000 eV. The spectra are analyzed with the use of a proposed algorithm and developed computer program for simulating the spectra of the cross section for the inelastic scattering of reflected electrons for layered structures with an arbitrary number of layers, arbitrary thickness, and variable concentration of components in each layer. The best agreement between the calculated and experimental spectra is attained by varying the silicon dioxide and silicon concentrations in each layer. The results obtained can be used for profiling film-substrate structures with an arbitrary composition.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Recovery Act - Measurement of Parity Violation in Deep Inelastic Scattering and Studies of the Nucleon Spin Structure at JLab 6 and 11 GeV

The program proposed contains two ingredients which aim to address aspects of two of the three research frontiers of nuclear science as identified in the 2007 NSAC Long Range Plan. The first topic, a test of the current Standard Model, is an ongoing project focusing on measurements of the parity-violating asymmetry in ~e-2H deep inelastic scattering (PVDIS). The PVDIS measurement is complementary to other completed or ongoing low- to medium-energy tests of the Standard Model. As the first, exploratory, step, an experiment using a 6 GeV electron beam will be carried out from October to December 2009 at the Thomas Jefferson National Accelerator Facility (JLab). Meanwhile, a program using the upgraded JLab 11 GeV beam is being planned. The PVDIS program as a whole will provide the first precision data on the axial quark neutral-weak coupling constants. This will either put the current Standard Model to a test that has never been done before, or reveal information on where to look for New Physics beyond the current Standard Model. The PVDIS program will also provide results on hadronic physics effects such as charge symmetry violation. The second part of the proposed program uses spin observables to address the research frontier concerning QCD and structure of the nucleon. An experiment using the JLab 6 GeV beam in 2001 showed that, contrary to predictions from perturbative quantum chromodynamics (pQCD), while the valence up quark’s spin is parallel to the nucleon’s spin, the valence down quark’s spin is not. In order to test the limit of QCD in describing the nucleon spin structure to a region beyond the 6 GeV kinematics, this measurement will be extended to a more energetic, “deeper” valence quark region using the upgraded JLab 11 GeV beam with a polarized 3 He target. Although the two topics of the proposed program appear to focus on different physics, for the upgraded JLab 11 GeV beam, both will utilize a new, yet-to-be-built large acceptance spectrometer, called “SoLID”. Once built, SoLID can be used for other topics such as using PVDIS on a proton target to measure the valence quark distributions, using PVDIS on a polarized target to measure new electro-weak interference structure functions of the nucleon, and semi-inclusive deep inelastic scattering experiments. SoLID will greatly enhance the exploration potential of JLab. The proposed program will first focus on completion of the 6 GeV PVDIS experiment, its data analysis and publishing physics results. This 6 GeV experiment will explore whether precision PVDIS measurements are feasible, will set limits on the hadronic physics effects, and will improve our knowledge on the quark neutral weak couplings, optimally by a factor of six. Starting early 2010, efforts will be spent on preparation for the 11 GeV program, focusing on simulations of SoLID, optimization and construction of the SoLID detector package, and studies of the polarized 3 He target and its improvements. Funding support for the whole program is requested here.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Review: Inelastic Constitutive Modeling: Polycrystalline Materials

This article provides a literature review that details the development of inelastic constitutive modeling as it relates to polycrystalline materials. This review distinguishes between inelastic constitutive models that account for nonlinear behavior at the microstructural level, time-independent classic plasticity models, and time-dependent unified models. Particular emphasis is placed on understanding the underlying theoretical framework for unified viscoplasticity models where creep and classical plasticity behavior are considered the result of applied boundary conditions instead of separable rates representing distinct physical mechanisms. This article establishes a clear understanding of the advantages of the unified approach to improve material modeling. This review also discusses recent topics in constitutive modeling that offer new techniques that bridge the gap between the microstructure and the continuum.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cross Sections for Coherent Elastic and Inelastic Neutrino-Nucleus Scattering

The prospects of extracting new physics signals in coherent elastic neutrino–nucleus scattering (CEνNS) processes are limited by the precision with which the underlying nuclear structure physics, embedded in the weak nuclear form factor, is known. We present calculations of charge and weak nuclear form factors and CEνNS cross sections on 12C, 16O, 40Ar, 56Fe and 208Pb nuclei. We obtain the proton and neutron densities, and charge and weak form factors by solving Hartree–Fock (HF) equations with a Skyrme (SkE2) nuclear potential. We validate our approach by comparing 208Pb and 40Ar charge form factor predictions with available elastic electron scattering data. Since CEνNS experiments at stopped-pion sources are also well suited to measure inelastic charged–current and neutral–current neutrino–nucleus cross sections, we also present calculations for these processes, incorporating a continuum Random Phase Approximation (CRPA) description on top of the HF–SkE2 picture of the nucleus. Providing both coherent as well as inelastic cross sections in a consistent framework, we aim at obtaining a reliable and detailed comparison of the strength of these processes in the energy region below 100 MeV. Furthermore, we attempt to gauge the level of theoretical uncertainty pertaining to the description of the 40Ar form factor and CEνNS cross sections by comparing relative differences between recent microscopic nuclear theory and widely-used phenomenological form factor predictions. Future precision measurements of CEνNS will potentially help in constraining these nuclear structure details that will in turn improve prospects of extracting new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Measurement of the inelastic proton-proton cross section at $ \sqrt{s}=13 $ TeV

A measurement of the inelastic proton-proton cross section with the CMS detector at a center-of-mass energy of $\sqrt{s} =$ 13 TeV is presented. The analysis is based on events with energy deposits in the forward calorimeters, which cover pseudorapidities of -6.6 $< \eta <$ -3.0 and +3.0 $< \eta <$ +5.2. An inelastic cross section of 68.6 $\pm$ 0.5 (syst) $\pm$ 1.6 (lumi) mb is obtained for events with $M_\mathrm{X} >$ 4.1 GeV and/or $M_\mathrm{Y} >$ 13 GeV, where $M_\mathrm{X}$ and $M_\mathrm{Y}$ are the masses of the diffractive dissociation systems at negative and positive pseudorapidities, respectively. Furthermore, the results are compared with those from other experiments as well as to predictions from high-energy hadron-hadron interaction models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Combination of differential D* ± cross-section measurements in deep-inelastic ep scattering at HERA

H1 and ZEUS have published single-differential cross sections for inclusive D$^{*±}$-meson production in deep-inelastic ep scattering at HERA from their respective final data sets. These cross sections are combined in the common visible phase-space region of photon virtuality Q$^{2}$ > 5 GeV$^{2}$, electron inelasticity 0.02 < y < 0.7 and the D$^{*±}$ meson’s transverse momentum p$_{T}$(D$^{*}$) > 1.5 GeV and pseudorapidity |η(D$^{*}$)| < 1.5. The combination procedure takes into account all correlations, yielding significantly reduced experimental uncertainties. Double-differential cross sections d$^{2}$ σ/dQ$^{2}$dy are combined with earlier D$^{*±}$ data, extending the kinematic range down to Q$^{2}$ > 1.5 GeV$^{2}$. Perturbative next-to-leading-order QCD predictions are compared to the results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Role of Inelastic Electron–Phonon Scattering in Electron Transport through Ultra-Scaled Amorphous Phase Change Material Nanostructures

The electron transport through ultra-scaled amorphous phase change material (PCM) GeTe is investigated by using ab initio molecular dynamics, density functional theory, and non-equilibrium Green’s function, and the inelastic electron–phonon scattering is accounted for by using the Born approximation. It is shown that, in ultra-scaled PCM device with 6 nm channel length, < 4 % of the energy carried by the incident electrons from the source is transferred to the atomic lattice before reaching the drain, indicating that the electron transport is largely elastic. Our simulation results show that the inelastic electron–phonon scattering, which plays an important role to excite trapped electrons in bulk PCM devices, exerts very limited influence on the current density value and the shape of current–voltage curve of ultra-scaled PCM devices. The analysis reveals that the Poole–Frenkel law and the Ohm’s law, which are the governing physical mechanisms of the bulk PCM devices, cease to be valid in the ultra-scaled PCM devices.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Imaging the inelastic scattering of vibrationally excited NO (ν=1) with Ar

The inelastic scattering of vibrationally excited NO (v = 1) with Ar at a collision energy of 3.0 kcal mol -1 was investigated in crossed beams. Vibrationally excited NO was generated by flash heating and rotationally cooled by the supersonic expansion. The differential cross sections were compared to those of the vibrational ground state NO (v = 0) with Ar, which were also compared to theoretical calculations for scattering from the ground vibrational level. Finally, the differential cross sections show a similar strong j dependence of the rotational rainbow maxima from the inelastic scattering for both NO (v = 0) and (v = 1) but no significant differences between NO (v = 0) and (v = 1) were seen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Radiation-induced extreme elastic and inelastic interactions in concentrated solid solutions

One of the biggest challenges in the radiation induced defect science is to understand the complex nature of ion-atom interactions under highly extreme conditions. Here, we report the irradiation induced non-equilibrium defect formation in NiCoCr single phase concentrated solid solution alloy due to (i) the extreme inelastic and (ii) the coupled inelastic and elastic ion-atom interactions. These two conditions are achieved at 5 and 30 μm penetration depths along the paths of swift heavy ions (1.542 GeV Bi). In general, the irradiation induced damage consists of interstitial-type dislocation loops and vacancy-type stacking fault tetrahedra (SFT). Near the surface (~5 μm) where electronic energy loss is dominating (~62.5 keV nm –1 ), the atomic motion primarily results in the formation of SFT. A noticeable increase of dislocation loop formation is observed at 30 μm near the maximum energy deposition from elastic interactions (~4.9 keV nm –1 ), as compared to the near surface region (~0.06 keV nm –1 ). As a result, insights on the complex electronic and atomic correlations of extreme energy deposition and dissipation on defect dynamics and structural stability may pave the way for new design principles of radiation–tolerant structural alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective

In polymer-filled granular composites, damage may develop in mechanical loading prior to material failure. Damage mechanisms such as microcracking or plastic deformation in the binder phase can substantially alter the material’s mesostructure. For energetic materials, such as solid propellants and plastic bonded explosives, these mesostructural changes can have far reaching effects including degraded mechanical properties, potentially increased sensitivity to further insults, and changes in expected performance. Unfortunately, predicting damage is nontrivial due to the complex nature of these composites and the entangled interactions between inelastic mechanisms. In this work, we assess the current literature of experimental knowledge, focusing on the pressure-dependent shear response, and propose a simple simulation framework of bonded particles to study four limiting-case material formulations at both meso- and macro-scales. Further, to construct the four cases, we systematically vary the relative interfacial strength between the polymer binder and granular filler phase and also vary the polymer’s glass transition temperature relative to operating temperature which determines how much the binder can plastically deform. These simulations identify key trends in global mechanical response, such as the emergence of strain hardening or softening regimes with increasing pressure which qualitatively resemble experimental results. By quantifying the activation of different inelastic mechanisms, such as bonds breaking and plastically straining, we identify when each mechanism becomes relevant and provide insight into potential origins for changes in mechanical responses. The locations of broken bonds are also used to define larger, mesoscopic cracks to test various metrics of damage. We primarily focus on triaxial compression, but also test the opposite case of triaxial extension to highlight the impact of Lode angle on mechanical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The beamline ID32 at the ESRF for soft X-ray high energy resolution resonant inelastic X-ray scattering and polarisation dependent X-ray absorption spectroscopy

Here, the ID32 Soft X-ray Beamline line is an ESRF upgrade beamline for X-ray absorption (XAS) and Resonant Inelastic X-ray Scattering (RIXS) spectroscopic studies. It was opened to Users in October 2014 and provides polarised soft X-rays in the 400–1600 eV energy range. It has two branches: One branch has been designed for X-ray magnetic dichroism experiments, both linear (XMLD) and circular (XMCD), with high sensitivity, reproducibility, flexibility, user friendliness and the capability for fast energy scanning. The X-ray beam is available in two experimental areas, one with a dedicated superconducting high field magnet and a sample preparation facility, the second area being open for User instruments. The other branch is dedicated to very high energy resolution Resonant Inelastic X-ray Scattering experiments with a combined resolving power up to 30 000 around 930 eV. A scattering arm which is continuously variable under UHV vacuum over 100 degrees and a four-circle sample goniometer allows accurate positioning of the sample to enable 3D mapping of q space. Combined with the possibility of polarisation analysis of the outgoing photons the beamline provides a state-of-the-art soft X-ray RIXS facility.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Synergy of inelastic and elastic energy loss. Temperature effects and electronic stopping power dependence

A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO 3 systems with pre-existing disorder. We find temperature dependence of the ion track size. In addition, we find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H 2 TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm –1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm –1 , E = 0.1(2) cm –1 and D = 13.4(6) cm –1 , E = 0.3(6) cm –1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm –1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6 A 1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d 5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX 6 3- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e λ X (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend. Furthermore, D parameters from CASSCF and NEVPT2 results have been calibrated against those from the INS data, yielding a predictive power of these approaches. Methods to improve the quantitative agreement between ab initio calculated and experimental D and spectroscopic transitions for high-spin Fe(III) complexes are proposed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

Studying the vibration of atoms is of fundamental importance and can provide critical insight for the understanding of materials behavior, such as structure and phase transition, thermodynamics, and chemical reactions. The atomic vibration can be probed using vibrational spectroscopy with various incident particles such as photons, neutrons, or electrons. A major challenge when applying these techniques is often how to interpret the vibrational spectra and how to make connections to the theory. To this end, methods that can simulate the spectra from atomistic models are highly desired. In this paper, we present a program developed for the simulation of inelastic neutron scattering spectra. We report it has many new and useful features that were not previously available and will greatly facilitate the analysis and understanding of inelastic neutron scattering data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering

It is shown that the mixed quantum/classical theory (MQCT) for the description of molecular scattering is considerably improved by using integer values of orbital angular momentum l, just like in quantum theory, instead of treating it as a continuous classical variable related to the impact parameter. This conclusion is justified by the excellent accuracy of the modified theory for prediction of the differential cross sections, at various values of collision energy and in both forward and backward scattering regimes. This approach requires fewer trajectories, compared to the random Monte Carlo sampling, and the only convergence parameter is lmax (maximum orbital angular momentum) similar to Jmax in the full quantum theory (maximum total angular momentum). Calculations of differential and integral cross sections for elastic and inelastic channels are presented, and the role of the scattering phase is discussed. The low-energy range is analyzed in detail to obtain insight into how the mixed quantum/classical treatment works in the scattering regime dominated by resonances. The differential cross section for rotationally inelastic scattering, computed by MQCT approach, is presented for the first time.

Chemistry↗
DOE OSTI2025

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗
DOE OSTI2024

Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗