Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “image simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Direct observation of oxygen vacancy ordering evolution in cerium oxide at varying concentrations via high-resolution transmission electron microscopy

Under illumination by a 300 keV electron beam, oxygen vacancy ordering structures are induced within cerium oxide grains. Here, our high-resolution transmission electron microscopy (HRTEM) study, supported by image simulation, reveals the evolution of these structures as vacancy concentration increases. The observed fluorite-type superlattice structures are identified as CeO 1.825 , CeO 1.75 , Ce 2 O 3 , displaying a gradient in oxygen vacancy concentration moving away from the grain surface. Correspondingly, the structural sequence transitions from Ce 2 O 3 to CeO 1.75 and then to CeO 1.825 . Without the constraints of surrounding grains, fluorite-type Ce 2 O 3 nanocrystals show a preference for transformation into an A-type trigonal structure. Notably, at temperatures up to 200°C, only the perfect fluorite structure is observed. Structural models were validated through both [110] and [001] projections. Our findings further confirm lattice expansion associated with local oxygen vacancy enrichment, which can be compensated by the formation of stacking faults, where a {111} oxygen plane is lost at defect sites.

Cerium oxide↗
DOE OSTI2017

Fast Atomic-Scale Elemental Mapping of Crystalline Materials by STEM Energy-Dispersive X-Ray Spectroscopy Achieved with Thin Specimens [Fast Atomic-Scale Chemical Imaging of Crystalline Materials by STEM Energy-Dispersive X-ray Spectroscopy Achieved with Thin Specimens].

Abstract Elemental mapping at the atomic-scale by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) provides a powerful real-space approach to chemical characterization of crystal structures. However, applications of this powerful technique have been limited by inefficient X-ray emission and collection, which require long acquisition times. Recently, using a lattice-vector translation method, we have shown that rapid atomic-scale elemental mapping using STEM-EDS can be achieved. This method provides atomic-scale elemental maps averaged over crystal areas of ~few 10 nm 2 with the acquisition time of ~2 s or less. Here we report the details of this method, and, in particular, investigate the experimental conditions necessary for achieving it. It shows, that in addition to usual conditions required for atomic-scale imaging, a thin specimen is essential for the technique to be successful. Phenomenological modeling shows that the localization of X-ray signals to atomic columns is a key reason. The effect of specimen thickness on the signal delocalization is studied by multislice image simulations. The results show that the X-ray localization can be achieved by choosing a thin specimen, and the thickness of less than about 22 nm is preferred for SrTiO 3 in [001] projection for 200 keV electrons.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Guide for Atomic Force Microscopy Image Analysis To Discriminate Heteroatoms in Aromatic Molecules [A Guide for AFM Image Analysis To Discriminate Heteroatoms in Aromatic Molecules]

Heteroatoms are essential for functional groups in organic structures and are complementary to hydrocarbon molecules in reactivities and properties. However, it is still a challenge to quickly identify heteroatoms with only non-contact atomic force microscopy (nc-AFM) to resolve chemical structures in complex unknown mixtures. This study aimed to understand the effect of elemental types on the contrast of atomic force microscopy (AFM) images using a few selected model heterocycles, including dibenzothiophene (DBT), acridine (ACR), and carbazole (CBZ). We identified several features that can be used to find common heteroatoms (S and N) and discriminated them from carbon atoms (C) using nc-AFM images alone. The mechanism of the atom and bond contrast was studied with image simulations and was found to be mostly correlated to van der Waals radii, but other factors, such as bonding geometry, electron density, and substrate interaction, need to be considered. As a result, this work will allow for rapid identification of these common heteroatoms in petroleum with AFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Elucidating CO Oxidation Pathways on Rh Atoms and Clusters on the “29” Cu 2 O/Cu(111) Surface

We report single-atom catalysts have attracted a great deal of attention due to their distinct reactivity and potential for cost savings. However, despite the wealth of literature in recent years, identifying the exact nature of the active sites and associated reaction mechanisms remains challenging in many cases. Herein, we take a surface science approach to understand how Rh single atoms and small clusters behave on the thin film “29” Cu 2 O grown on Cu(111). We find that in contrast to Pt, which is present solely as single atoms on the “29” Cu 2 O surface, Rh atoms and clusters coexist and each enable low-temperature CO oxidation, but via different pathways. Specifically, the single Rh atoms produce CO 2 at 444 K via a Mars van Krevelen mechanism whereas the Rh clusters can also dissociate CO, as demonstrated via isotope labeling, and liberate CO 2 at 313 K. Density functional theory (DFT) calculations quantify the energetics of these different pathways and demonstrate that only extended Rh is capable of CO dissociation. Low-temperature scanning tunneling microscopy (STM) reveals that unlike Pt atoms on the same surface, which stay atomically dispersed, the distribution of Rh structures is dependent on pretreatment conditions. DFT calculations reveal the greater tendency of Rh atoms to cluster than Pt, and STM image simulations confirm the active sites. Ambient pressure X-ray photoelectron spectroscopy studies on the same single crystal model systems demonstrate that 1% of a monolayer of Rh on the “29” Cu 2 O thin film significantly accelerates its reduction by CO at 400 K, thus confirming the ultrahigh vacuum surface science findings. Together, these results illustrate how well-defined single crystal experiments are useful in building structure–function relationships that elucidate the reactivity of different ensemble sizes with a level of detail beyond what is possible with high surface area catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic MoS 2 Interface Monolayer on a CdS Nanowire by Cation Exchange

MoS 2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next-generation electronic and electro-optical devices. We have achieved facile fabrication of MoS 2 thin films on CdS nanowires by cation exchange in solution at room temperature and importantly observed their extraordinary magnetic properties. We establish the atomic structure of the MoS 2 /CdS heterostructure by taking atomic images of the MoS 2 /CdS interface as well as performing first-principles density functional geometry optimizations and scanning transmission electron microscopy annular dark field image simulations. Furthermore, our first-principles density functional calculations for the MoS 2 /CdS heterostructure reveal that the magnetism in the MoS 2 /CdS heterostructure stems from the ferromagnetic MoS 2 monolayer next to the MoS 2 /CdS interface. The ferromagnetism is attributed to the partial occupation of the Mo d x 2 –y 2 /d xy conduction band in the interfacial MoS 2 monolayer caused by the mixed covalent–ionic bonding among the MoS 2 and CdS monolayers near the MoS 2 /CdS interface. Finally, these findings of the ferromagnetic MoS 2 monolayer with large spin polarization at the MoS 2 /semiconductor interface suggest a new route for fabrication of the transition metal dichalcogenide-based magnetic semiconductor multilayers for applications in spintronic devices.

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

Nanoscale Phase Separation, Cation Ordering, and Surface Oxygen Chemistry in Pristine Li1.2Ni0.2Mn0.6O2 for Li-Ion Batteries

Li-rich layered material Li1.2Ni0.2Mn0.6O2 possesses high voltage and high specific capacity, which makes it an attractive candidate for the transportation industry and sustainable energy storage systems. The rechargeable capacity of the Li-ion battery is linked largely to the structural stability of the cathode materials during the charge-discharge cycles. However, the structure and cation distribution in pristine (un-cycled) Li1.2Ni0.2Mn0.6O2 have not yet been fully characterized. Using a combination of aberration-corrected scanning/transmission electron microscopy, X-ray dispersive energy spectroscopy (XEDS), electron energy loss spectroscopy (EELS), and complementary multislice image simulation, we have probed the crystal structure, cation/anion distribution, and electronic structure of Li1.2Ni0.2Mn0.6O2 nanoparticle. We discovered that the electronic structure and valence state of transition metal ions show significant variations, which have been identified to be attributed to the oxygen deficiency near the particle surfaces. Characterization of the nanoscale phase separation and cation ordering in the pristine material are critical for understanding the capacity and voltage fading of this material for battery application.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Phase evolution and structural modulation during in situ lithiation of MoS 2 , WS 2 and graphite in TEM

Li-ion batteries function by Li intercalating into and through the layered electrode materials. Intercalation is a solid-state interaction resulting in the formation of new phases. The new observations presented here reveal that at the nanoscale the intercalation mechanism is fundamentally different from the existing models and is actually driven by nonuniform phase distributions rather than the localized Li concentration: the lithiation process is a ‘distribution-dependent’ phenomena. Direct structure imaging of 2H and 1T dual-phase microstructures in lithiated MoS 2 and WS 2 along with the localized chemical segregation has been demonstrated in the current study. Li, a perennial challenge for the TEM, is detected and imaged using a low-dose, direct-electron detection camera on an aberration-corrected TEM and confirmed by image simulation. This study shows the presence of fully lithiated nanoscale domains of 2D host matrix in the vicinity of Li-lean regions. This confirms the nanoscale phase formation followed by Oswald ripening, where the less-stable smaller domains dissolves at the expense of the larger and more stable phases.

25 ENERGY STORAGE↗
DOE OSTI2015

Variable-angle high-angle annular dark-field imaging: application to three-dimensional dopant atom profiling

Variable-angle high-angle annular dark-field (HAADF) imaging in scanning transmission electron microscopy is developed for precise and accurate determination of three-dimensional (3D) dopant atom configurations. Gd-doped SrTiO3 films containing Sr columns containing zero, one, or two Gd dopant atoms are imaged in HAADF mode using two different collection angles. Variable-angle HAADF significantly increases both the precision and accuracy of 3D dopant profiling. Using image simulations, it is shown that the combined information from the two detectors reduces the uncertainty in the dopant depth position measurement and can uniquely identify certain atomic configurations that are indistinguishable with a single detector setting. Additional advances and applications are discussed.

Science & Technology - Other Topics↗
DOE OSTI2016

Interfacial Atomic Structure of Twisted Few-Layer Graphene

A twist in bi- or few-layer graphene breaks the local symmetry, introducing a number of intriguing physical properties such as opening new bandgaps. Therefore, determining the twisted atomic structure is critical to understanding and controlling the functional properties of graphene. Combining low-angle annular dark-field electron microscopy with image simulations, we directly determine the atomic structure of twisted few-layer graphene in terms of a moiré superstructure which is parameterized by a single twist angle and lattice constant. This method is shown to be a powerful tool for accurately determining the atomic structure of two-dimensional materials such as graphene, even in the presence of experimental errors. Using coincidence-site-lattice and displacement-shift-complete theories, we show that the in-plane translation state between layers is not a significant structure parameter, explaining why the present method is adequate not only for bilayer graphene but also a few-layered twisted graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of spiral arms on the Sérsic photometry of galaxies

The Sérsic profile is a widely used model for describing the surface brightness distribution of galaxies. Spiral galaxies, however, are qualitatively different from a Sérsic model. Aims. The goal of this study is to assess how accurately the total flux and half-light radius of a galaxy with spiral arms can be recovered when fitted with a Sérsic profile. Methods. I selected a sample of bulge-dominated galaxies with spiral arms. Using photometric data from the Hyper Suprime-Cam survey, I estimated the contribution of the spiral arms to their total flux. Then I generated simulated images of galaxies with similar characteristics, fitted them with a Sérsic model, and quantified the error on the determination of the total flux and half-light radius. Results. Spiral arms can introduce biases on the photometry of galaxies in a way that depends on the underlying smooth surface brightness profile, the location of the arms, and the depth of the photometric data. A set of spiral arms accounting for 10% of the flux of a bulge-dominated galaxy typically causes the total flux and the half-light radius to be overestimated by 15% and 30%, respectively. This bias, however, is much smaller if the galaxy is disk-dominated. Conclusions. Galaxies with a prominent bulge and a non-zero contribution from spiral arms are the most susceptible to biases in the total flux and half-light radius when fitted with a Sérsic profile. If photometric measurements with high accuracy are required, then measurements over finite apertures are to be preferred over global estimates of the flux.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

On the visibility of very thin specimens in annular bright field scanning transmission electron microscopy

Annular bright field (ABF) scanning transmission electron microscopy (STEM) is emerging as an important observation mode for its ability to simultaneously image both heavy and light elements. However, recent results have demonstrated that in the limit of a very thin specimen (a few atomic layers), the ABF and high angle annular dark field (HAADF) signals cease to be intuitively related: a phenomenon which is generally irrelevant when imaging 'normal' specimens. ABF/HAADF STEM observations and multislice image simulations of two catalyst samples of differing atomic weights are presented; it is shown that the nature of the ABF signal is specimen dependent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Nanostructural and electronic properties of polytypes in InN nanocolumns

Transmission electron microscopy techniques and density functional theory calculations were employed to investigate the nanostructural and electronic properties of InN polytypes observed in InN nanocolumns, grown on Si(111) by molecular beam epitaxy. Moiré fringes and alternating hexagonal and cubic lattice stacking sequences along the c-axis, observed among the wurtzite layers, implied the presence of different structures embedded in the basic 2H structure of the nanocolumns. Quantitative electron diffraction analysis and high-resolution image simulations verified the coexistence of the wurtzite structure with the 4H, 6H, and the 3C zinc-blende structural polytypes. Total energies calculations established the 2H wurtzite structure as the most stable polytype. The band gap of all polytypes was found direct with the energies and the band gaps of the 4H (E{sub g} = 0.64 eV) and 6H (E{sub g} = 0.60 eV) structures calculated between the corresponding values of the 2H (E{sub g} = 0.75 eV) and 3C (E{sub g} = 0.49 eV) basic structures. Theoretical and experimental analysis showed that at the initial stages of growth InN nanocolumns were under tensile strain along both the basal plane and growth direction. Structural polytypes were then introduced in the form of embedded inclusions to accommodate the excess tensile strain along the growth direction, allowing the entire process of polymorphism to be the dominant strain relaxation mechanism of InN nanocolumns. Moreover, the lattice and energetic properties and band gap values of InN polytypes showed a linear dependence on hexagonality, while the presence of polytypes led to a characteristic broadening of the photoluminescence emission peak toward lower emission energies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Direct imaging of crystal structure and defects in metastable Ge{sub 2}Sb{sub 2}Te{sub 5} by quantitative aberration-corrected scanning transmission electron microscopy

Knowledge about the atomic structure and vacancy distribution in phase change materials is of foremost importance in order to understand the underlying mechanism of fast reversible phase transformation. In this Letter, by combining state-of-the-art aberration-corrected scanning transmission electron microscopy with image simulations, we are able to map the local atomic structure and composition of a textured metastable Ge{sub 2}Sb{sub 2}Te{sub 5} thin film deposited by pulsed laser deposition with excellent spatial resolution. The atomic-resolution scanning transmission electron microscopy investigations display the heterogeneous defect structure of the Ge{sub 2}Sb{sub 2}Te{sub 5} phase. The obtained results are discussed. Highly oriented Ge{sub 2}Sb{sub 2}Te{sub 5} thin films appear to be a promising approach for further atomic-resolution investigations of the phase change behavior of this material class.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atomic configuration of irradiation-induced planar defects in 3C-SiC

The atomic configuration of irradiation-induced planar defects in single crystal 3C-SiC at high irradiation temperatures was shown in this research. A spherical aberration corrected scanning transmission electron microscope provided images of individual silicon and carbon atoms by the annular bright-field (ABF) method. Two types of irradiation-induced planar defects were observed in the ABF images including the extrinsic stacking fault loop with two offset Si-C bilayers and the intrinsic stacking fault loop with one offset Si-C bilayer. The results are in good agreement with images simulated under identical conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Endotaxially stabilized B2-FeSi nanodots in Si (100) via ion beam co-sputtering

We report on the formation of embedded B2-FeSi nanodots in [100]-oriented Si substrates, and investigate the crystallographic mechanism underlying the stabilization of this uncommon, bulk-unstable, phase. The nanodots were approximately 10 nm in size, and were formed by iron thin film deposition and subsequent annealing. Cross-sectional transmission electron microscopy, energy loss spectroscopy mapping, and quantitative image simulation and analysis were utilized to identify the phase, strain, and orientational relationship of the nanodots to the host silicon lattice. X-ray photoelectron spectroscopy was utilized to analyze the surface composition and local bonding. Elasticity calculations yielded a nanodot residual strain value of −18%. Geometrical phase analysis graphically pinpointed the positions of misfit dislocations, and clearly showed the presence of pinned (11{sup ¯}1{sup ¯}){sub Si}//(100){sub FeSi}, and unpinned (2{sup ¯}42){sub Si}//(010){sub FeSi}, interfaces. This partial endotaxy in the host silicon lattice was the mechanism that stabilized the B2-FeSi phase.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The atomic structure and chemistry of Fe-rich steps on antiphase boundaries in Ti-doped Bi{sub 0.9}Nd{sub 0.15}FeO{sub 3}

Stepped antiphase boundaries are frequently observed in Ti-doped Bi{sub 0.85}Nd{sub 0.15}FeO{sub 3}, related to the novel planar antiphase boundaries reported recently. The atomic structure and chemistry of these steps are determined by a combination of high angle annular dark field and bright field scanning transmission electron microscopy imaging, together with electron energy loss spectroscopy. The core of these steps is found to consist of 4 edge-sharing FeO{sub 6} octahedra. The structure is confirmed by image simulations using a frozen phonon multislice approach. The steps are also found to be negatively charged and, like the planar boundaries studied previously, result in polarisation of the surrounding perovskite matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Clusters, molecular layers, and 3D crystals of water on Ni(111)

We examined the growth and stability of ice layers on Ni(111) up to ∼7 molecular layers (ML) thick using scanning tunneling microscopy. At low coverage, films were comprised of ∼1 nm wide two-dimensional (2D) clusters. Only above ∼0.5 ML did patches of continuous 2D layers emerge, coexisting with the clusters until the first ML was complete. The structure of the continuous layer is clearly different from that of the 2D clusters. Subsequently, a second molecular layer grew on top of the first. 3D crystallites started to form only after this 2nd ML was complete. 2D clusters re-appeared when thicker films were partially evaporated, implying that these clusters represent the equilibrium configuration at low coverage. Binding energies and image simulations computed with density functional theory suggest that the 2D clusters are partially dissociated and surrounded by H adatoms. The complete 2D layer contains only intact water molecules because of the lack of favorable binding sites for H atoms. We propose molecular structures for the 2D layer that are composed of the same pentagon-heptagon binding motif and water density observed on Pt(111). The similarity of the water structures on Pt and Ni suggests a general prescription for generating low-energy configurations on close-packed metal substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Atomic-scale observation of dynamical fluctuation and three-dimensional structure of gold clusters

Unravelling three-dimensional structures and dynamical fluctuation of metal nanoclusters is critical to understanding reaction process and the origin of catalytic activity in many heterogeneous catalytic systems. We obtain three-dimensional structures of ultra-small Au clusters by combining aberration-corrected scanning transmission electron microscopy, density functional theory calculations, and imaging simulations. The configurations of unique Au clusters are revealed at the atomic scale and the corresponding electronic states are given. The sequential observations reveal a transition of ultra-small Au clusters with about 25 atoms from a near-square to an elongated structure. We also find a transition from two dimensions to three dimensions for the Au clusters. The obtained three-dimensional geometry and associated electronic states help to clarify atomistic mechanism of shape- and number-dependent catalytic activities of Au clusters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗