Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “FACET”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Micromechanical properties of spherical and facetted He bubble loaded copper

Exploring new irradiation resistant materials requires understanding their mechanical responses to irradiation. Resistance to helium bubble formation and understanding bubble effects on the mechanical response of candidate materials are crucial factors to qualify materials as irradiation resistant. Here, in this paper, we explore the effect of spherical and facetted helium bubbles on the mechanical response of copper via in-situ micromechanical tensile testing at room temperature. Bubble formation and shape effects on strength and ductility, and their behavior on grain boundaries are discussed and compared to literature. Loading Cu with helium bubbles is shown here to increase strength but decrease ductility.

42 ENGINEERING↗
DOE OSTI2025

Multi-faceted framework for extrapolating early age flexural strength to facilitate rapid lifting/handling of high-volume fly ash precast members

Maintaining adequate early-age structural performance for precast concrete components has grown in importance as more sustainable mix designs become more widespread. Achieving high-early flexural strength is particularly crucial to facilitate rapid removal of hardened concrete components from formwork, often within 24 h after fresh concrete placement. Limited research has assessed the effectiveness of traditional design methods in correlating flexural strength with compressive strength for next-generation mix designs, or demonstrated extrapolation of such material performance to larger-scale structural tests. This paper presents a multi-faceted framework to reassess early-age flexural strength for concretes made with relatively high proportions of fly ash from both fresh and harvested sources. Here, the framework provides several pathways, from which the user can select based upon available resources and the specific application, to improve accuracy of early-age cracking moment calculations. Furthermore, the scope includes evaluation of strength performance under curing conditions emulative of those in a precast facility, recommending modulus of rupture equations which are more performance-driven than current design provisions, and experimental tests on prefabricated concrete beams to validate the proposed methodologies. Correlations of early-age strength with both concrete age and maturity measurements compare the effectiveness of utilizing in-situ data to further enhance the prediction methods. Ultimately, the proposed framework helped reduce errors when calculating cracking moment capacity at early ages by tailoring calculations to reflect mix-dependent behavior. Furthermore, most estimates of cracking moment were within 25 % of their corresponding experimental test results, thus promoting confidence for using these strategies with high-volume fly ash precast structures.

42 ENGINEERING↗
DOE OSTI2018

Growth of faceted SiC nanostructures using vapor phase condensation: Microstructural analysis

Highlights: • Synthesis of nanocrystalline SiC using thermal plasma route. • XRD data indicates presence of both α- and β-SiC polytypes with β-SiC as the major content. • HRTEM and SAED analysis reveals polytypic arrangement with stacking faults SiC nanoparticles. • TEM micrograph reveals presence of faceted structures such as hexagonal, triangular, triangular pyramidal structure. - Abstract: The paper emphasizes the morphological and microstructural analysis of SiC nanostructures grown by thermal plasma assisted gas phase condensation process. High Resolution Transmission Electron Microscopic and Selected Area Electron Diffraction studies are used to analyze the growth directions and the polytypic arrangement with stacking faults in the as synthesized SiC nanoparticles. The results help in understanding the hierarchical poly-types related to the observed geometries and showed the presence of both α- and β-SiC polytypes. The microstructural study is supported by X-Ray diffraction and UV–Visible absorption spectroscopic studies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.

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

Adsorption and Reaction of Methanol on Anatase TiO2(101) Single Crystals and Faceted Nanoparticles

Anatase TiO2 is used extensively in a wide range of heterogeneous and photocatalysis processes. As such, understanding its interactions with prototypical organics such as methanol is of high importance. In this study, we employ a cross-disciplinary approach and study adsorption and dissociation of methanol on the (101) surfaces of anatase TiO2 single crystals (SCs) and faceted nanoparticles (F-NPs). While scanning tunneling microscopy was used to follow the spatial distribution of adsorbed methanol molecules and methoxy and hydroxy species on SC TiO2(101), comparative temperature programmed desorption and infrared reflection absorption spectroscopy measurements were performed on both SC and F-NP TiO2(101). We find that adsorption of molecular methanol at 80 K on SC TiO2(101) leads to the formation of chains along the titania rows. These chains are metastable and fall apart upon annealing due to the repulsion of neighboring molecules. Further, we find that on SC TiO2(101) methanol deprotonates to produce neighboring methoxy and hydroxyl groups following the annealing of high coverages to room temperature (RT). The coverage of methoxy and hydroxyl groups can be increased with repeated adsorption and annealing cycles, and the annealing above room temperature leads to the recombinative desorption of methanol. On F-NP TiO2(101) surfaces, we find that methanol adsorbs both molecularly and dissociatively at RT. With increasing temperature, molecularly adsorbed methanol gradually converts to methoxy. Therefore, parallel behavior in adsorption and surface reaction is found on both SC and F-NP TiO2(101). An added layer of complexity for the latter is that Ti-OH groups on the nanoparticle surfaces, likely associated with defects, also play an important role in methanol adsorption and surface reaction.

oxides, alcohols, adsorption, scanning, tunneling,↗
DOE OSTI2012

Local Electronic Structure and Density of Edge and Facet Atoms at Rh Nanoclusters Self-Assembled on a Graphene Template

The chemical and physical properties of nanoclusters largely depend on their sizes and shapes. This is partly due to finite size effects influencing the local electronic structure of the nanocluster atoms which are located on the nanofacets and on their edges. Here we present a thorough study on graphene-supported Rh nanocluster assemblies and their geometry-dependent electronic structure obtained by combining high-energy resolution core level photoelectron spectroscopy, scanning tunneling microscopy, and density functional theory. We demonstrate the possibility to finely control the morphology and the degree of structural order of Rh clusters grown in register with the template surface of graphene/Ir(111). By comparing measured and calculated core electron binding energies, we identify edge, facet, and bulk atoms of the nanoclusters. We describe how small interatomic distance changes occur while varying the nanocluster size, substantially modifying the properties of surface atoms. The properties of under-coordinated Rh atoms are discussed in view of their importance in heterogeneous catalysis and magnetism.

Chemistry↗
DOE OSTI2021

Vegetation Type and Decomposition Priming Mediate Brackish Marsh Carbon Accumulation Under Interacting Facets of Global Change

Coastal wetland carbon pools are globally important, but their response to interacting facets of global change remain unclear. Numerical models neglect species-specific vegetation responses to sea level rise (SLR) and elevated CO 2 (eCO 2 ) that are observed in field experiments, while field experiments cannot address the long-term feedbacks between flooding and soil growth that models show are important. Here, we present a novel numerical model of marsh carbon accumulation parameterized with empirical observations from a long-running eCO 2 experiment in an organic rich, brackish marsh. Model results indicate that eCO 2 and SLR interact synergistically to increase soil carbon burial, driven by shifts in plant community composition and soil volume expansion. Furthermore, newly parameterized interactions between plant biomass and decomposition (i.e. soil priming) reduce the impact of eCO 2 on marsh survival, and by inference, the impact of eCO 2 on soil carbon accumulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt 3 Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt 3 Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. Furthermore, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entropy and crystal-facet modulation of P2-type layered cathodes for long-lasting sodium-based batteries

Abstract P2-type sodium manganese-rich layered oxides are promising cathode candidates for sodium-based batteries because of their appealing cost-effective and capacity features. However, the structural distortion and cationic rearrangement induced by irreversible phase transition and anionic redox reaction at high cell voltage (i.e., >4.0 V) cause sluggish Na-ion kinetics and severe capacity decay. To circumvent these issues, here, we report a strategy to develop P2-type layered cathodes via configurational entropy and ion-diffusion structural tuning. In situ synchrotron X-ray diffraction combined with electrochemical kinetic tests and microstructural characterizations reveal that the entropy-tuned Na 0.62 Mn 0.67 Ni 0.23 Cu 0.05 Mg 0.07 Ti 0.01 O 2 (CuMgTi-571) cathode possesses more {010} active facet, improved structural and thermal stability and faster anionic redox kinetics compared to Na 0.62 Mn 0.67 Ni 0.37 O 2 . When tested in combination with a Na metal anode and a non-aqueous NaClO 4 -based electrolyte solution in coin cell configuration, the CuMgTi-571-based positive electrode enables an 87% capacity retention after 500 cycles at 120 mA g −1 and about 75% capacity retention after 2000 cycles at 1.2 A g −1 .

25 ENERGY STORAGE↗
DOE OSTI2015

Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires

Catalysts play a significant role in clean renewable hydrogen fuel generation through water splitting reaction as the surface of most semiconductors proper for water splitting has poor performance for hydrogen gas evolution. The catalytic performance strongly depends on the atomic arrangement at the surface, which necessitates the correlation of the surface structure to the catalytic activity in well-controlled catalyst surfaces. Herein, we report a novel catalytic performance of simple-synthesized porous NiO nanowires (NWs) as catalyst/co-catalyst for the hydrogen evolution reaction (HER). The correlation of catalytic activity and atomic/surface structure is investigated by detailed high resolution transmission electron microscopy (HRTEM) exhibiting a strong dependence of NiO NW photo- and electrocatalytic HER performance on the density of exposed high-index-facet (HIF) atoms, which corroborates with theoretical calculations. Significantly, the optimized porous NiO NWs offer long-term electrocatalytic stability of over one day and 45 times higher photocatalytic hydrogen production compared to commercial NiO nanoparticles. Our results open new perspectives in the search for the development of structurally stable and chemically active semiconductor-based catalysts for cost-effective and efficient hydrogen fuel production at large scale.

08 HYDROGEN↗
DOE OSTI2016

The origin of facet selectivity and alignment in anatase TiO 2 nanoparticles in electrolyte solutions: implications for oriented attachment in metal oxides

Atomic-to-mesoscale simulations were used to reveal the origin of oriented attachment between anatase TiO2 nanoparticles in aqueous HCl solutions. Analysis of the distance and pH dependence of interparticle interactions demonstrates that ion correlation forces are responsible for facet-specific attraction and rotation into lattice co-alignment at long-range. These forces give rise to a metastable solvent separated capture minimum on the disjoining pressure-distance curve, with the barrier to attachment largely due to steric hydration forces from structured intervening solvent.

crystal growth↗
DOE OSTI2026

Power conversion in SnS photocathodes made by electrochemical growth is limited by recombination at (002) buried facets

Herzenbergite α-SnS is a promising p-type semiconductor for photovoltaic and solar fuel applications, but current devices are plagued by substantial photovoltage losses. Here we use vibrating Kelvin probe surface photovoltage for the first time to study the recombination losses in microcrystalline SnS photoelectrodes. α-SnS films of varied crystal orientation, size, and shape are obtained by electrochemical growth from aqueous tin( II ) chloride and sodium thiosulfate solutions near room temperature. After application of a CdS passivation layer, the films function as photocathodes for the methylviologen reduction reaction. Photoelectrochemical and surface photovoltage measurements reveal that the performance of these devices is sensitively controlled by mainly the SnS crystal orientation and to a lesser extent by the grain size. For example, the highest charge recombination rates of 8.97 × 10 14 s −1 cm −2 and lowest photocurrent (0.73 mA cm −2 ) and lowest photovoltage (0.12 V) occur for SnS films containing 500 nm crystals with irregular shapes and SnS lattices tilted away from the (001) orientation. On the other hand, the best performance (1.62 mA cm −2 , 0.16 V, 3.32 × 10 12 s −1 cm −2 ) is seen for 1100 nm fully (001) oriented SnS nanoplates. Furthermore, these findings agree with improved charge carrier mobility in the 001 direction and they also show that charge recombination in SnS films occurs mainly at dangling Sn–S bonds at buried (002) facets. Such buried interfaces need to be suppressed for optimized solar energy conversion with SnS.

Najaf, Zainab [University of California, Davis, CA↗
DOE OSTI2013

Fabrication of faceted nanopores in magnesium

In this paper, using high resolution transmission electron microscopy, we showed the fabrication of faceted nanopores with various shapes in magnesium by focused electron beam (e-beam). The characteristics of nanopore shapes and the crystallographic planes corresponding to the edges of the nanopores were discussed in detail. Interestingly, by manipulating the e-beam (e.g., irradiation direction and duration), the nanopore shape and size could be effectively controlled along different directions. Our results provide important insight into the nanopore patterning in metallic materials and are of fundamental importance concerning the relevant applications, such as nanopore-based sensor, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Crystallographically tilted and partially strain relaxed GaN grown on inclined (111) facets etched on Si(100) substrate

High resolution X-ray diffractometry (HR-XRD), Photoluminescence, Raman spectroscopy, and Transmission electron microscope measurements are reported for GaN deposited on a conventional Si(111) substrate and on the (111) facets etched on a Si(100) substrate. HR-XRD reciprocal space mappings showed that the GaN(0002) plane is tilted by about 0.63° ± 0.02° away from the exposed Si(111) growth surface for GaN deposited on the patterned Si(100) substrate, while no observable tilt existed between the GaN(0002) and Si(111) planes for GaN deposited on the conventional Si(111) substrate. The ratio of integrated intensities of the yellow to near band edge (NBE) luminescence (I{sub YL}/I{sub NBE}) was determined to be about one order of magnitude lower in the case of GaN deposited on the patterned Si(100) substrate compared with GaN deposited on the conventional Si(111) substrate. The Raman E{sub 2}(high) optical phonon mode at 565.224 ± 0.001 cm{sup −1} with a narrow full width at half maximum of 1.526 ± 0.002 cm{sup −1} was measured, for GaN deposited on the patterned Si(100) indicating high material quality. GaN deposition within the trench etched on the Si(100) substrate occurred via diffusion and mass-transport limited mechanism. This resulted in a differential GaN layer thickness from the top (i.e., 1.8 μm) of the trench to the bottom (i.e., 0.3 μm) of the trench. Mixed-type dislocation constituted about 80% of the total dislocations in the GaN grown on the inclined Si(111) surface etched on Si(100)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗