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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Benchmarking of X‐Ray Fluorescence Microscopy with Ion Beam Implanted Samples Showing Detection Sensitivity of Hundreds of Atoms

Abstract Single impurities in insulators are now often used for quantum sensors and single photon sources, while nanoscale semiconductor doping features are being constructed for electrical contacts in quantum technology devices, implying that new methods for sensitive, non‐destructive imaging of single‐ or few‐atom structures are needed. X‐ray fluorescence (XRF) can provide nanoscale imaging with chemical specificity, and features comprising as few as 100 000 atoms have been detected without any need for specialized or destructive sample preparation. Presently, the ultimate limits of sensitivity of XRF are unknown – here, gallium dopants in silicon are investigated using a high brilliance, synchrotron source collimated to a small spot. It is demonstrated that with a single‐pixel integration time of 1 s, the sensitivity is sufficient to identify a single isolated feature of only 3000 Ga impurities (a mass of just 350 zg). With increased integration (25 s), 650 impurities can be detected. The results are quantified using a calibration sample consisting of precisely controlled numbers of implanted atoms in nanometer‐sized structures. The results show that such features can now be mapped quantitatively when calibration samples are used, and suggest that, in the near future, planned upgrades to XRF facilities might achieve single‐atom sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid

Atomic structures of nanomaterials are inherently dynamic and continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials decrease. Despite advances in analytical methods, it remains challenging to capture the structural dynamics of nanomaterials in reactive environments with both atomic spatial resolution and commensurate temporal resolution. Here, in this study, we directly visualize atomic-scale dynamics of gold (Au) nanocrystals in reactive liquid environments with millisecond-speed liquid-cell electron microscopy (EM) and deep-learning denoising. We uncover reversible fluctuations in the local crystallinity of Au nanocrystals dependent on the surrounding chemical environment. These transient fluctuations, driven by interactions at nanocrystal–liquid interfaces, critically influence the dissolution kinetics and grain boundary relaxation. By overcoming the spatiotemporal limitations in conventional liquid-cell EM, our findings provide insights into how transient nanoscale structures dictate the stability and reactivity of nanomaterials.

Kang, Sungsu [University of Chicago, IL (United St↗
DOE OSTI2016

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/ (110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. In conclusion, this report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Controlling electron beam-induced structure modifications and cation exchange in cadmium sulfide–copper sulfide heterostructured nanorods

The atomic structure and interfaces of CdS/Cu 2 S heterostructured nanorods are explored with the aberration-corrected TEAM 0.5 electron microscope operated at 80 kV and 300 kV applying in-line holography and complementary techniques. Cu 2 S exhibits a low-chalcocite structure in pristine CdS/Cu 2 S nanorods. Under electron beam irradiation the Cu 2 S phase transforms into a high-chalcocite phase while the CdS phase maintains its wurtzite structure. Time-resolved experiments reveal that Cu + -Cd 2+ cation exchange at the CdS/Cu 2 S interfaces is stimulated by the electron beam and proceeds within an undisturbed and coherent sulfur sub-lattice. A variation of the electron beam current provides an efficient way to control and exploit such irreversible solid-state chemical processes that provide unique information about system dynamics at the atomic scale. Particularly, we show that the electron beam-induced copper-cadmium exchange is site specific and anisotropic. A resulting displacement of the CdS/Cu 2 S interfaces caused by beam-induced cation interdiffusion equals within a factor of 3-10 previously reported Cu diffusion length measurements in heterostructured CdS/Cu 2 S thin film solar cells with an activation energy of 0.96 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2026

GBOpt: Grain boundary structure optimization using Monte Carlo and evolutionary algorithms

Polycrystalline materials are made of many small crystals separated by grain boundaries (GBs), whose atomic structure strongly influences material properties. Because the structure of a GB determines its properties, the optimal structure must be known in order to determine those impacts. There are many ways of placing atoms in the GB region, but the optimal structure is defined as the one that gives the lowest value of a target property (typically energy). GB structure optimization has been successfully demonstrated using stochastic and evolutionary methods, but no reusable, community-maintained open-source workflow has been developed. GBOpt (Grain Boundary Optimization) is an open-source Python package that creates that workflow, where we have presently implemented two approaches: Markov Chain Monte Carlo, and genetic algorithm based on elite selection. We demonstrate this capability by successfully reproducing the known optimal structures of a specific GB in two materials, and point interested readers to the GitHub repository for additional examples, including optimization for different properties. Both of the implemented approaches recovered the known structures, with the genetic algorithm approach finding the optimal structure faster on average.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2013

Behavior of aluminum adsorption and incorporation at GaN(0001) surface: First-principles study

First-principles calculations are performed to study the energetics and atomic structures of aluminum adsorption and incorporation at clean and Ga-bilayer GaN(0001) surfaces. We find the favorable adsorption site changes from T4 to T1 as Al coverage increased to 1 monolayer on the clean GaN(0001) surface, and a two-dimensional hexagonal structure of Al overlayer appears. It is interesting the Al atoms both prefer to concentrate in one deeper Ga layer of clean and Ga-bilayer GaN(0001) surface, respectively, while different structures could be achieved in above surfaces. For the case of clean GaN(0001) surface, corresponding to N-rich and moderately Ga-rich conditions, a highly regular superlattice structure composed of wurtzite GaN and AlN becomes favorable. For the case of Ga-bilayer GaN(0001) surface, corresponding to extremely Ga-rich conditions, the Ga bilayer is found to be sustained stable in Al incorporating process, leading to an incommensurate structure directly. Furthermore, our calculations provide an explanation for the spontaneous formation of ordered structure and incommensurate structure observed in growing AlGaN films. The calculated results are attractive for further development of growth techniques and excellent AlGaN/GaN heterostructure electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Morphological descriptors of nanoparticles: The link between atomistic structures and x-ray absorption spectra

Understanding and quantifying the morphology of nanoparticles are essential for linking their atomic structure to diverse applications and verifying theoretical models. While experimental information on the structure of nanoparticles in the size range below ∼5 nm can be extracted from x-ray absorption spectroscopy using a small number of descriptors—most commonly coordination numbers—developing an understanding of morphology descriptors from experimental data remains a challenge. Here, in this study, we introduce NanoGene, a genetic algorithm-based method for generating structurally diverse nanoparticle models guided by user-defined descriptors. We establish correlations among structural, size-related, and morphological descriptors and demonstrate how experimentally accessible parameters, such as coordination numbers, can be leveraged to infer otherwise inaccessible ones, such as the generalized coordination number or particle oblateness. Principal component and clustering analyses reveal the relative importance of descriptors, with the number of atoms emerging as a key discriminant of the nanoparticle structure. By providing both the methodology and an extensive dataset of nanoparticle geometries, this work offers a practical foundation for descriptor-based analysis and interpretation of experimental observations, bridging the gap between local atomic coordinates and global morphological characterization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Origin of giant electric-field-induced strain in faulted alkali niobate films

A large electromechanical response in ferroelectrics is highly desirable for developing high-performance sensors and actuators. Enhanced electromechanical coupling in ferroelectrics is usually obtained at morphotropic phase boundaries requiring stoichiometric control of complex compositions. Recently it was shown that giant piezoelectricity can be obtained in films with nanopillar structures. Here, we elucidate its origin in terms of atomic structure and demonstrate a different system with a greatly enhanced response. This is in non-stoichiometric potassium sodium niobate epitaxial thin films with a high density of self-assembled planar faults. A giant piezoelectric coefficient of ~1900 picometer per volt is demonstrated at 1 kHz, which is almost double the highest ever reported effective piezoelectric response in any existing thin films. The large oxygen octahedral distortions and the coupling between the structural distortion and polarization orientation mediated by charge redistribution at the planar faults enable the giant electric-field-induced strain. Our findings demonstrate an important mechanism for realizing the unprecedentedly giant electromechanical coupling and can be extended to many other material functions by engineering lattice faults in non-stoichiometric compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Inter-ribbon tunneling in graphene: An atomistic Bardeen approach

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Evolution of superconductivity in K 2–x Fe 4+y Se 5 : Spectroscopic studies of X-ray absorption and emission

We investigate the evolution of superconductivity in K 2–x Fe 4+y Se 5 using temperature-dependent X-ray absorption and resonant inelastic X-ray scattering techniques. Magnetization measurements show that polycrystalline superconducting (SC) K 1.9 Fe 4.2 Se 5 has a critical temperature ( T c ) of ~31 K with a varying superconducting volume fraction, which significantly depends on its synthesis temperature. An increase in Fe-structural/vacancy disorder in SC samples with more Fe atoms occupying vacant 4d sites is found to be closely related to the decrease in the spin magnetic moment of Fe. Moreover, the nearest-neighbor Fe–Se bond length in SC samples exceeds that in the non-SC (NS) sample, K 2 Fe 4 Se 5 , which indicates a weaker hybridization between the Fe 3 d and Se 4 p states in SC samples. These results clearly demonstrate the correlations among the local electronic and atomic structures and the magnetic properties of K 2–x Fe 4+y Se 5 superconductors, providing deeper insight into the electron pairing mechanisms of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

In situ synchrotron X-ray total scattering measurements and analysis of colloidal CsPbX 3 nanocrystals during flow synthesis

In situ X-ray scattering measurements of CsPbX 3 (X = Cl, Br, I) nanocrystal formation and halide exchange at NSLS-II beamlines were performed in an automated flow reactor. Total scattering measurements were performed at the 28-ID-2 (XPD) beamline and small-angle X-ray scattering at the 16-ID (LiX) beamline. Nanocrystal structural parameters of interest, including size, size distribution and atomic structure, were extracted from modeling the total scattering data. The results highlight the potential of these beamlines and the measurement protocols described in this study for studying dynamic processes of colloidal nanocrystal synthesis in solution with timescales on the order of seconds.

nucleation↗
DOE OSTI2018

The Influence of Cation Substitution on the Kinetics of Phase Transitions in Crystals of (K,NH{sub 4}){sub 3}H(SO{sub 4}){sub 2} Solid Solutions

The structure of (K{sub 0.967}(NH{sub 4}){sub 0.033}){sub 3}H(SO{sub 4}){sub 2} crystals, belonging to the K{sub 3}H(SO{sub 4}){sub 2}–(NH{sub 4}){sub 3}H(SO{sub 4}){sub 2}–H{sub 2}O salt system, has been investigated by X-ray structural analysis. The room-temperature characteristics of the atomic structure of these crystals are found to be as follows: sp. gr. C2/c, Z = 4, a = 14.7025(4) Å, b = 5.6859(2) Å, c = 9.7885(3) Å, and R/wR = 0.021/0.030%. The thermal and optical properties of (K,NH{sub 4}){sub 3}H(SO{sub 4}){sub 2} and K{sub 3}H(SO{sub 4}){sub 2} single crystals have been investigated and compared in a temperature range of 295–500 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Preparation and Initial Characterization of Fluidized Bed Steam Reforming Pure-Phase Standards

Hanford is investigating the Fluidized Bed Steam Reforming (FBSR) process for their Low Activity Waste. The FBSR process offers a low-temperature continuous method by which liquid waste can be processed with the addition of clay into a sodium aluminosilicate (NAS) waste form. The NAS waste form is mainly comprised of nepheline (NaAlSiO 4 ), sodalite (Na 8 [AlSiO 4 ] 6 Cl 2 ), and nosean (Na 8 [AlSiO 4 ] 6 SO 4 ). Anions such as perrhenate (ReO 4 - ), pertechnetate (TcO 4 - ), and iodine (I - ) are expected to replace sulfate in the nosean structure and/or chloride in the sodalite mineral structure (atomically bonded inside the aluminosilicate cages that these mineral structures possess). In the FBSR waste form, each of these phases can exist in a variety of solid solutions that differ from the idealized forms observed in single crystals in nature. The lack of understanding of the durability of these stoichiometric or idealized mineral phases complicates the ability to deconvolute the durability of the mixed phase FBSR product since it is a combination of different NAS phases. To better understand the behavior, fabrication and testing of the individual phases of the FBSR product is required. Analytical Development (AD) of the Science and Technology directorate of the Savannah River National Laboratory (SRNL) was requested to prepare the series of phase-pure standards, consisting of nepheline, nosean, and Cl, Re, and I sodalite. Once prepared, X-ray Diffraction (XRD) analyses were used to confirm the products were phase pure. These standards are being used for subsequent characterization studies consisting of the following: single-pass flow-through (SPFT) testing, development of thermodynamic data, and x-ray diffraction (XRD) calibration curves. In addition to the above mentioned phase-pure standards, AD was tasked with fabricating a mixed Tc-Re sodalite.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in-situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

This research will provide new methods to determine the structures and compositions of heterogeneous catalysts as they exist in reaction conditions. The new tools will make it possible to understand how extremely small material structures—ones in a size range spanning from single atoms to larger polyatomic clusters—make it possible to carry out highly selective chemical transformations required to synthesize useful materials as well as for efficient energy production and utilization. The tools will make it possible to see how the atomic structures of catalytic materials evolve over time under the conditions of their use, and in this way provide understandings to guide the design of new energy-efficient catalysts. The work will make it possible to answer long standing questions that include the following. How does catalyst structure help guide molecules along specific reaction pathways? What are the important intermediates involved in these transformations? How do the structures and reactivity of catalytic materials, as well as the chemistry of their interfaces, vary with reaction conditions? Is it possible to develop new catalytic materials using new knowledge of the active structures and reaction mechanisms? The work will provide heretofore unavailable experimental tools that can be applied in advanced programs of research addressing such questions.

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

Systematic study of short- and long-range correlations in RE 3 TaO 7 weberite-type compounds by neutron total scattering and X-ray diffraction

The atomic structures of the lanthanide tantalates, Ln 3 TaO 7 , series (Ln = Pr, Tb, Dy, Ho, Tm, Yb) were systematically investigated using total scattering techniques. High-energy X-ray and neutron diffraction analysis revealed that the long-range structures can be grouped into three distinct families: (1) ordered Cmcm (Ln = Pr), (2) ordered Ccmm (Ln = Tb, Dy, Ho), and (3) disordered, defect-fluorite Fm$\bar{3}$m (Ln = Ho, Tm, Yb). These findings help to clarify the symmetry discrepancy for the already reported long-range structures in the literature. The short-range analysis of neutron total scattering data via pair distribution functions reveals a high degree of structural heterogeneity across length scales for all compounds, with distinct local atomic arrangements that are not fully captured by the average, long-range structure. The short-range structures at the level of coordination polyhedra are better captured by a set of alternative non-centrosymmetric structural models: (1) C2cm, (2) C222 1 , and (3) C2mm. This establishes a short-range multiferroic character for weberite-type tantalates because ferroelectric interactions compete with magnetic correlations. These ferroelectric interactions are particularly pronounced for the disordered compounds Tm 3 TaO 7 and Yb 3 TaO 7 . In conclusion, the structural differences among the three families are the result of changes in TaO 6 polyhedral tilt (transition between families 1 and 2) and dipolar interactions of off-centered Ta cations (transition between families 2 and 3).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sub-ångström cryo-EM structure of a prion protofibril reveals a polar clasp

The atomic structure of the infectious, protease-resistant, β-sheet-rich and fibrillar mammalian prion remains unknown. Through the cryo-EM method MicroED, we reveal the subångström- resolution structure of a protofibril formed by a wild-type segment from the β2–α2 loop of the bank vole prion protein. In this work, the structure of this protofibril reveals a stabilizing network of hydrogen bonds that link polar zippers within a sheet, producing motifs we have named ‘polar clasps’.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structure of molten ytterbium aluminum garnet

Rare earth aluminum garnets are important materials in optical, dielectric, and thermal barrier applications. To advance the understanding of their melt processing and glass forming ability, we report the atomic structure of molten Yb 3 Al 5 O 12 over 1770–2630 K, which spans the equilibrium and supercooled liquid regimes. The melt density at T m = 2283 K is 5.50 g cm –3 , measured via silhouette imaging of electrostatically levitated drops over 1010–2420 K. Four separate structure measurements were made with aerodynamically levitated melts using x-ray and neutron diffraction with isotope substitution of Yb ( 172 Yb, 174 Yb, or nat Yb). Empirical potential structure refinement models were developed, which are in excellent agreement with the experiments. Coordination environments for Al–O are predominantly 4- and 5-coordinate, with a mean coordination of n AlO = 4.43(8), while Yb–O environments mostly range from 5- to 8-coordinate, with n YbO = 6.26(8). The cation–oxygen polyhedra are connected primarily by corner-sharing, with edge-sharing constituting up to ~1/3 of the connectivity among polyhedra with Yb or higher-coordinated Al–O. Structurally, the –Al–O– network in molten Yb 3 Al 5 O 12 appears conducive to glass formation: n OAl = 1.85(3), there are 1.86 AlO x –AlO x connections per Al atom (e.g., a mixture of Q 3 and Q 4 units), and the modal ring size is six cations. These characterize a network that is somewhat less constrained compared to SiO 2 glass, yet Yb 3 Al 5 O 12 cannot be quenched into crystal-free glass. Here, aluminum garnet compositions with larger rare earth cations do form glass, so these characterizations help reveal the structural characteristics corresponding to the limit of glass forming ability in rare earth aluminates.

36 MATERIALS SCIENCE↗