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Results for “Atom impact & scattering”

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 19 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Strain modulation using defects in two-dimensional MoS 2

We investigate the nature of strain in MoS 2 and correlate it to defect types and densities, while systematically assessing the tolerance of this low dimensional material to He and Au ion irradiations. Through a series of theoretical predictions and experimental observations, we establish the onset of the crystalline-to-amorphous transition in MoS 2 and identify sulfur vacancies as the most favorable defects introduced during irradiation. We note the presence of both tensile and compressive strains, which depend on the types of defects introduced into the lattice and vary with increasing fluence. In conclusion, the results show that defects can be used to tune strain in two-dimensional materials and provide an exciting pathway for using external stimuli to control properties of low dimensional materials.

2-dimensional systems↗

DOE OSTI2020

Molybdenum Contacts to MoS 2 Field‐Effect Transistors: Schottky Barrier Extraction, Electrical Transport, and Low‐Frequency Noise

MoS 2 has great interest for nanoscale electronic devices, including transistors and sensors. Defect‐free structure, clean interface with the gate dielectric, and metals with suitable metal–semiconductor junctions are key for reliable devices. Molybdenum is shown as an excellent electrode for MoS 2 field‐effect transistors (FETs), but the correlation among device current, field‐effect mobility, and the low‐frequency noise (LFN) with number of atomic layers is not studied. Furthermore, the impact of Mo/MoS 2 Schottky barrier on electronic injection and scattering in the device needs to be understood. Herein, by studying the FETs with channels of different numbers of atomic‐layer thicknesses, it is shown that a molybdenum metal contact to MoS 2 provides reliable current injection with low Schottky barrier height, low contact resistance, low electron–phonon scattering, and negligible impurity scattering. The mobility and LFN are optimal at a channel thickness of ≈12 atomic layers, which is consistent with the “mobility maximum window” in MoS 2 transistors with prior studies using other contact metals.

Kwon, Jiseok↗

DOE OSTI2022

Understanding how minority relativistic electron populations may dominate charge state balance and radiative cooling of a post-thermal quench tokamak plasma

Minority relativistic electron populations can occur in a range of complex plasmas. Of specific interest is when runaway electrons form among the presence of high-atomic-number ion species in a tokamak plasma discharge. It has been recently demonstrated that ion charge state distributions and radiation losses at low bulk electron temperatures can be dominated by relativistic electrons, even though their density is orders of magnitude lower. Furthermore, this was attributed to the relativistic enhancement of electron impact inelastic cross sections. In this work, we provide a closer inspection of the atomic physics underpinning this effect. We also demonstrate the consequences of runaway enhanced scattering on post-disruption tokamak fusion discharges with neon and argon impurities present. Effects on charge state distributions, radiation and spectral characteristics, and reduced-order modeling considerations are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Uncovering the hydride ion diffusion pathway in barium hydride via neutron spectroscopy

Solid state materials possessing the ability for fast ionic diffusion of hydrogen have immense appeal for a wide range of energy-related applications. Ionic hydrogen transport research is dominated by proton conductors, but recently a few examples of hydride ion conductors have been observed as well. Barium hydride, BaH 2 , undergoes a structural phase transition around 775 K that leads to an order of magnitude increase in the ionic conductivity. This material provides a prototypical system to understand hydride ion diffusion and how the altered structure produced by the phase transition can have an enormous impact on the diffusion. We employ quasielastic and inelastic neutron scattering to probe the atomic scale diffusion mechanism and vibrational dynamics of hydride ions in both the low- and high-temperature phases. Jump lengths, residence times, diffusion coefficients, and activation energies are extracted and compared to the crystal structure to uncover the diffusion pathways. We find that the hydrogen jump distances, residence times, and energy barriers become reduced following the phase transition, allowing for the efficient conduction of hydride ions through a series of hydrogen jumps of length L = 3.1 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Phonon-Spin Scattering from Unpaired f-electrons in U atoms and It’s Influence on Thermal Transport in Uranium-doped Thorium Dioxide Single Crystals

In this work, impact of low level of uranium (U) atom substitution on thermal conductivity of thorium dioxide (ThO2) is investigated. ThO2 is an electronic insulator with a wide optical band-gap and no unpaired electrons whose thermal transport is governed by phonons. U-substitution introduces unpaired f-electrons resulting in paramagnetic behavior of U-ThO2 at room temperature, which significantly suppresses its thermal conductivity. A single crystal of U-ThO2 with graded composition of U is grown using a hydrothermal synthesis method, and thermal conductivity measurements are performed in regions with uniform composition of U at levels of 0%, 6%, 9% and 16%. Measured thermal conductivity profiles over 77–300 K temperature range are analyzed using an analytical expression for phonon-mediated thermal transport based on Klemens-Callaway model. Temperature dependent thermal conductivity is found to deviate significantly from the Rayleigh scattering trend expected for a simple substitutional point defect with a small perturbation to mass and interatomic forces. With the resonant scattering term, observed large suppression of thermal conductivity at low temperatures can be closely reproduced. Additionally, the extracted phonon-spin coupling constants imply a nonlinear relation of phonon-spin interaction intensity with respect to U doping percentage. Our study reveals how phonon-spin scattering contributed by unpaired f-electrons in U atoms influences thermal transport in the U-ThO2 system.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Atomic binding corrections for high-energy fixed target experiments

High-energy beams incident on a fixed target may scatter against atomic electrons. To a first approximation, one can treat these electrons as free and at rest. For precision experiments, however, it is important to be able to estimate the size of, and when necessary calculate, subleading corrections. We discuss atomic binding corrections to relativistic lepton-electron scattering. We analyze hydrogen in detail, before generalizing our analysis to multi-electron atoms. Using the virial theorem, and many-body sum rules, we find that the corrections can be reduced to measured binding energies, and the expectation value of a single one-body operator. We comment on the phenomenological impact for neutrino flux normalization and an extraction of hadronic vacuum polarization from elastic muon electron scattering at MUonE.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Atomic resolution coherent x-ray imaging with physics-based phase retrieval

Coherent x-ray imaging and scattering from accelerator based sources such as synchrotrons continue to impact biology, medicine, technology, and materials science. Many synchrotrons around the world are currently undergoing major upgrades to increase their available coherent x-ray flux by approximately two orders of magnitude. The improvement of synchrotrons may enable imaging of materials in operando at the atomic scale which may revolutionize battery and catalysis technologies. Current algorithms used for phase retrieval in coherent x-ray imaging are based on the projection onto sets method. These traditional iterative phase retrieval methods will become more computationally expensive as they push towards atomic resolution and may struggle to converge. Additionally, these methods do not incorporate physical information that may additionally constrain the solution. In this work, we present an algorithm which incorporates molecular dynamics into Bragg coherent diffraction imaging (BCDI). This algorithm, which we call PRAMMol (Phase Retrieval with Atomic Modeling and Molecular Dynamics) combines statistical techniques with molecular dynamics to solve the phase retrieval problem. We present several examples where our algorithm is applied to simulated coherent diffraction from 3D crystals and show convergence to the correct solution at the atomic scale.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Suppressed thermal conductivity in hyperstoichiometric uranium dioxide controlled by phonon lifetimes

Thermal transport in nuclear fuels used for nuclear energy applications is directly tied to performance and reliability. Uranium dioxide (UO 2 ), one of the most important nuclear fuels, can accumulate excess oxygen atoms as interstitial defects, which significantly impacts thermal transport properties. In this study, thermal conductivities and inelastic neutron scattering (INS) measurements on UO 2+ x were performed at low temperatures (2–300K). The thermal conductivity of UO 2+ x (x = 0, 0.03, 0.04, and 0.11) is significantly suppressed compared to UO 2 except near the Néel temperature T N = 30.8 K, where it is independent of x. INS measurements demonstrate that the heat capacities and phonon group velocities of UO 2 and UO 2.08 are similar, and the suppressed thermal conductivity results from smaller phonon lifetimes. These perceptions advance our understanding of thermal transport properties in advanced nuclear fuels and guide safe and economic utilization of nuclear energy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Deuteration Effects on the Physical and Optoelectronic Properties of Donor–Acceptor Conjugated Polymers

The significant differences in scattering cross sections between deuterium and protium are unique to neutron scattering techniques and have been a long-standing area of interest within the neutron scattering community. Researchers have explored selective deuteration to manipulate scattering contrast in soft matter systems, leading to the widespread use of deuterium labeling in materials development. As deuteration changes the atomic mass, it alters physical properties such as molecular volume, polarizability, and polarity, which in turn may affect noncovalent interactions and crystal ordering. Despite previous studies, there remains a limited understanding of how deuteration impacts donor–acceptor (DA) conjugated polymers. To address this, we synthesized deuterated DPP polymers and systematically investigated the effects of side-chain deuteration on their thermal stability, crystal packing, morphology, and optoelectronic properties. We found that deuteration increased the melting and crystallization temperatures of DPP polymers, although it did not significantly alter their morphology, molecular packing, or charge mobility. These properties were assessed by using atomic force microscopy (AFM), X-ray scattering, and thin-film transistor device measurements, respectively, for DPP polymers. Our work shows that deuterium labeling could be a powerful method for controlling scattering length density, enabling neutrons to study the structure and dynamics of conjugated polymers without impacting their electronic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Enhancing the Solubility of Semiconducting Polymers in Eco-Friendly Solvents with Carbohydrate-Containing Side Chains

Semiconducting polymers are at the forefront of next-generation organic electronics due to their robust mechanical and optoelectronic properties. However, their extended π-conjugation often leads to materials with low solubilities in common organic solvents, thus requiring processing in high-boiling-point and toxic halogenated solvents to generate thin-film devices. To address this environmental concern, a natural product-inspired side-chain engineering approach was used to incorporate galactose-containing moieties into semiconducting polymers toward improved processability in greener solvents. Novel isoindigo-based polymers with different ratios of galactose-containing side chains were synthesized to improve the solubilities of the organic semiconductors in alcohol-based solvents. The addition of carbohydrate-containing side chains to π-conjugated polymers was found to considerably impact the intermolecular aggregation of the materials and their microstructures in the solid state as confirmed by atomic force microscopy and grazing-incidence wide-angle X-ray scattering. The charge transport characteristics of the new semiconductors were evaluated by the fabrication of organic field-effect transistors prepared from both toxic halogenated and greener alcohol-based solvents. Importantly, the incorporation of carbohydrate-containing side chains was shown to have very little detrimental impact on the electronic properties of the polymer when processed from green solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Advanced Characterization of Solid-State Battery Materials Using Neutron Scattering Techniques

Advanced batteries require advanced characterization techniques, and neutron scattering is one of the most powerful experimental methods available for studying next-generation battery materials. Neutron scattering offers a non-destructive method to probe the complex structural and chemical processes occurring in batteries during operation in truly in situ/in operando measurements with a high sensitivity to battery-relevant elements such as lithium. Neutrons have energies comparable to the energies of excitations in materials and wavelengths comparable to atomic distances in the solid state, thus giving access to study structural and dynamical properties of materials on an atomic scale. In this review, a broad overview of selected neutron scattering techniques is presented to illustrate how neutron scattering can be used to gain invaluable information of solid-state battery materials, with a focus on in situ/in operando methods. These techniques span multiple decades of length and time scales to uncover the complex processes taking place fundamentally on the atomic scale and to determine how these processes impact the macroscale properties and performance of functional battery systems. This review serves the solid-state battery research community by examining how the unique capabilities of neutron scattering can be applied to answer critical and unresolved questions of materials research in this field. A thorough and broad perspective is provided with numerous practical examples showing these techniques in action for battery research.

25 ENERGY STORAGE↗

DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

36 MATERIALS SCIENCE↗

DOE OSTI2020

Direct Quantification of Heat Generation Due to Inelastic Scattering of Electrons Using a Nanocalorimeter

Transmission electron microscopy (TEM) is arguably the most important tool for atomic-scale material characterization. A significant portion of the energy of transmitted electrons is transferred to the material under study through inelastic scattering, causing inadvertent damage via ionization, radiolysis, and heating. In particular, heat generation complicates TEM observations as the local temperature can affect material properties. Here, the heat generation due to electron irradiation is quantified using both top-down and bottom-up approaches: direct temperature measurements using nanowatt calorimeters as well as the quantification of energy loss due to inelastic scattering events using electron energy loss spectroscopy. Combining both techniques, a microscopic model is developed for beam-induced heating and to identify the primary electron-to-heat conversion mechanism to be associated with valence electrons. Building on these results, the model provides guidelines to estimate temperature rise for general materials with reasonable accuracy. This study extends the ability to quantify thermal impact on materials down to the atomic scale.

42 ENGINEERING↗

DOE OSTI2025

Inhibition of Reaction Layer Formation on MgO(100) by Doping with Trace Amounts of Iron

Despite extensive research on MgO’s reactivity in the presence of CO 2 under various conditions, little is known about whether impurities incorporated into the solid, such as iron, enhance or impede hydroxylation and carbonation reactions. The purity of the MgO required for the successful implementation of MgO looping as a direct air capture technology affects the deployment costs. With this motivation, we tested how incorporated iron impacts MgO (100) reactivity and passivation layer formation under ambient conditions by using atomic force microscopy, electron microscopy, and synchrotron-based X-ray scattering. Based on electron microprobe analysis, our MgO samples were 0.5 wt % iron, and Mössbauer spectroscopy results indicated that 70% of the iron is present as Fe(II). We find that even these low levels of iron dopants impeded both the hydroxylation at various relative humidities (10%, 33%, 75%, and >95%) and carbonation in CO 2 (33%, 75%, and >95%) on the (100) surface. Crystalline reaction products were formed. Reaction layers on the sample were easily removed by exposing the sample to deionized water for 2 min. Overall, our findings demonstrate that the presence of iron dopants slows the reaction rate of MgO, indicating that MgO without incorporated iron is preferable for mineral looping applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗