Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic properties”

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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnet-superconductor hybrid quantum systems: a materials platform for topological superconductivity

Magnet–superconductor hybrid (MSH) systems have recently emerged as one of the most significant developments in condensed matter physics. This has generated, in the last decade, a steadily rising interest in the understanding of their unique properties. They have been proposed as one of the most promising platforms for the establishment of topological superconductivity, which holds high potential for application in future quantum information technologies. Their emergent electronic properties stem from the exchange interaction between the magnetic moments and the superconducting condensate. Given the atomic-level origin of such interaction, it is of paramount importance to investigate new magnet–superconductor hybrids at the atomic scale. In this regard, scanning tunneling microscopy (STM) and spectroscopy are playing a crucial role in the race to unveil the fundamental origin of the unique properties of MSH systems, with the aim to discover new hybrid quantum materials capable of hosting topologically non-trivial unconventional superconducting phases. In particular, the combination of STM studies with tight-binding model calculations have represented, so far, the most successful approach to unveil and explain the emergent electronic properties of MSHs. The scope of this review is to offer a broad perspective on the field of MSHs from an atomic-level investigation point-of-view. The focus is on discussing the link between the magnetic ground state hosted by the hybrid system and the corresponding emergent superconducting phase. This is done for MSHs with both one-dimensional (atomic chains) and two-dimensional (atomic lattices and thin films) magnetic systems proximitized to conventional s-wave superconductors. We present a systematic categorization of the experimentally investigated systems with respect to defined experimentally accessible criteria to verify or falsify the presence of topological superconductivity and Majorana edge modes. The discussion will start with an introduction to the physics of Yu–Shiba–Rusinov bound states at magnetic impurities on superconducting surfaces. This will be used as a base for the discussion of magnetic atomic chains on superconductors, distinguishing between ferromagnetic, antiferromagnetic and non-collinear magnetic ground states. A similar approach will be used for the discussion of magnetic thin film islands on superconductors. Given the vast number of publications on the topic, we limit ourselves to discuss works which are most relevant to the search for topological superconductivity.

Majorana states↗
DOE OSTI2025

Microstructurally informed synchrotron x-ray analysis revealing helium defect transitions in ultrafine grained tungsten

The formation of insoluble gaseous defects in materials due to nuclear transmutation or ion implantation involves the diffusion of impurity atoms to form atomic defect clusters that coalesce into bubbles or cavities and ultimately degrade the material properties. Transmission electron microscopy (TEM) is limited in its ability to resolve sub-nanometer gas clusters whereas X-ray diffraction (XRD) provides information pertaining to local atomic changes. Here, in this study, helium (He) implanted ultrafine grained tungsten is explored through a multimodal defect characterization campaign combining TEM-informed Small Angle X-ray Scattering (SAXS) analysis, XRD lattice parameter measurements, and nanoscale He cluster quantification from a region of reciprocal space accessible via Wide Angle X-ray Scattering (WAXS). Moderate elevated temperature implantations are shown to produce high concentrations of sub-nanoscale He clusters and small, homogeneously distributed cavities, which collectively are linked to lattice expansion and further substantiated through complementary atomistic simulations. Increased implantation temperatures encourage the diffusion of these defects to the grain boundaries (GBs), leading to lattice relaxation and the growth of large GB cavities manifesting as bimodal size distributions in the SAXS analysis. Overall, our results demonstrate the utility of multimodal synchrotron X-ray analysis in bridging the gap between microscale He cavity quantification and atomic-scale defect analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Emission Control from Transition Metal Dichalcogenide Monolayers by Aggregation-Induced Molecular Rotors

Organic–inorganic (O–I) heterostructures, consisting of atomically thin inorganic semiconductors and organic molecules, present synergistic and enhanced optoelectronic properties with a high tunability. Here, we develop a class of air-stable vertical O–I heterostructures comprising a monolayer of transition-metal dichalcogenides (TMDs), including WS 2 , WSe 2 , and MoSe 2 , on top of tetraphenylethylene (TPE) core-based aggregation-induced emission (AIE) molecular rotors. The created O–I heterostructures yields a photoluminescence (PL) enhancement of up to ~950%, ~500%, and ~330% in the top monolayer WS 2 , MoSe 2 , and WSe 2 as compared to PL in their pristine monolayers, respectively. The strong PL enhancement is mainly attributed to the efficient photogenerated carrier process in the AIE luminogens (courtesy of their restricted intermolecular motions in the solid state) and the charge-transfer process in the created type I O–I heterostructures. Moreover, we observe an improvement in photovoltaic properties of the TMDs in the heterostructures including the quasi-Fermi level splitting, minority carrier lifetime, and light absorption. Overall, this work presents an inspiring example of combining stable, highly luminescent AIE-based molecules, with rich photochemistry and versatile applications, with atomically thin inorganic semiconductors for multifunctional and efficient optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2021

Luminescence mechanism in hydrogenated silicon quantum dots with a single oxygen ligand

Though photoluminescence (PL) of Si quantum dots (QDs) has been known for decades and both theoretical and experimental studies have been extensive, their luminescence mechanism has not been elaborated. Several models have been proposed to explain the mechanism. A deep insight into the origin of light emissions in Si QDs is necessary. This work calculated the ground- and excited state properties of hydrogenated Si QDs with various diameters, including full hydrogen passivation, single Si=O ligands, single epoxide and coexisting Si=O and epoxide structures in order to investigate the dominant contribution states for luminescence. The results revealed that even a single oxygen atom in hydrogenated Si QDs can dramatically change their electronic and optical properties. Intriguingly, we found that a size-independent emission, the strongest among all possible emissions, was induced by the single Si=O passivated Si-QDs. In non-oxidized Si-QDs exhibiting a core-related size-tunable emission, the luminescence properties can be modulated by the ligands of Si QDs, and a very small number of oxygen ligands can strongly influence the luminescence of nanocrystalline silicon. Our findings deepen the understanding of the PL mechanism of Si QDs and can further promote the development of silicon-based optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Nucleation and Initial Stages of Growth during the Atomic Layer Deposition of Titanium Oxide on Mesoporous Silica

A chemical approach to the deposition of thin films on solid surfaces is highly desirable but prone to affect the final properties of the film. To better understand the origin of these complications, the initial stages of the atomic layer deposition of titania films on silica mesoporous materials were characterized. Adsorption-desorption measurements indicated that the films grow in a layer-by-layer fashion, as desired, but initially exhibit surprisingly low densities, about one-quarter of that of bulk titanium oxide. Electron microscopy, X-ray diffraction, UV/visible, and X-ray absorption spectroscopy data pointed to the amorphous nature of the first monolayers, and EXAFS and 29 Si CP/MAS NMR results to an initial growth via the formation of individual tetrahedral Ti-oxide units on isolated Si-OH surface groups with unusually long Ti-O bonds. Here, density functional theory calculations were used to propose a mechanism where the film growth starts at the nucleation centers to form an open 2D structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic-scale electronic inhomogeneity in single-layer iron chalcogenide alloys revealed by machine learning of STM/S data

Chemical pressure from the isovalent substitution of Se by a larger Te atom in the epitaxial film of iron chalcogenide FeSe can effectively tune its superconducting, topological, and magnetic properties. However, such substitution during epitaxial growth inherently leads to defects and structural inhomogeneity, making the determination of alloy composition and atomic sites for the substitutional Te atoms challenging. Here, we utilize machine learning to distinguish between Se and Te atoms in scanning tunneling microscopy images of single-layer FeSe1−xTex on SrTiO3(001) substrates. Defect locations are first identified by analyzing spatial-dependent dI/dV tunneling spectra using the K-means clustering method. After excluding the defect regions, the remaining dI/dV spectra are further analyzed using the singular value decomposition method to determine the Se/Te ratio. Our findings demonstrate an effective and reliable approach for determining alloy composition and atomic-scale electronic inhomogeneity in superconducting single-layer iron chalcogenide films.

Materials Science↗
NASA NTRS1999

The MECA Payload as an Exobiology Laboratory on the MSP 2001 Lander

The "Mars Environmental Compatibility Assessment" (MECA) payload for Mars Surveyor Project 2001 (MSP 2001) is comprised of a multifunctional laboratory equipped to assess martian soil properties with wet chemistry, camera imagery, optical microscopy (potentially with UV fluorescence capability), atomic force microscopy (AFM; potentially with mineral-discrimination capabilities), electrometry, active & passive external materials-test panels, mineral hardness testing, and electrostatic and magnetic materials testing. Additionally, evaluation of soil chemical and physical properties as a function of depth down to -50 cm will be facilitated by the Lander/MECA robot arm on which the camera (RAC) and electrometer are mounted. MECA was designed as a NASA Human Exploration and Development of Space (HEDS) payload for determining the properties of martian soil that may be detrimental to human exploration. It is, however, well equipped to address exobiology questions in the following areas: (1)Geochemical clues to Aqueous Mineralogy and Oxidant formation; (2) Soil structures and microfabrics as indicators of water-volatiles migration; (3) Minerals and rocks as clues to ancient hydrology; (4) Grain textures as indicators of aqueous activity and weathering. Additional information is contained in the original.

Marshall, J.↗
DOE OSTI2021

Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction

Here, the adsorption of atomic H and H 2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.

08 HYDROGEN↗
DOE OSTI2020

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å, completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively.

42 ENGINEERING↗
DOE OSTI2026

Locating the atoms at the hard-soft interface of gold nanoparticles

Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to understand how the surface structure, and hence its energy, is modified. However, measuring the type and arrangement of atoms at hard-soft interfaces on nanoscale surfaces, especially in the presence of surfactants, is extremely challenging. Here, we determine the atomic structure of the hard-soft interface in a metallic nanoparticle by developing low-dose imaging conditions in four-dimensional scanning transmission electron microscopy that are preferentially sensitive to surface adatoms. By revealing experimentally the copper additives and bromide surfactant counterion at the surface of a gold nanocuboid and quantifying their interatomic distances, our direct, low-dose imaging method provides atomic-level understanding of chemically sophisticated nanomaterial surface structures. These measurements of the atomic structure of the hard-soft interface provide the information necessary to understand and quantify surface chemistries and energies and their pivotal role in nanocrystal growth.

Li, Weilun [Monash University, Melbourne, VIC (Aus↗
NASA NTRS2008

Atomic Oxygen Erosion Yield Predictive Tool for Spacecraft Polymers in Low Earth Orbit

A predictive tool was developed to estimate the low Earth orbit (LEO) atomic oxygen erosion yield of polymers based on the results of the Polymer Erosion and Contamination Experiment (PEACE) Polymers experiment flown as part of the Materials International Space Station Experiment 2 (MISSE 2). The MISSE 2 PEACE experiment accurately measured the erosion yield of a wide variety of polymers and pyrolytic graphite. The 40 different materials tested were selected specifically to represent a variety of polymers used in space as well as a wide variety of polymer chemical structures. The resulting erosion yield data was used to develop a predictive tool which utilizes chemical structure and physical properties of polymers that can be measured in ground laboratory testing to predict the in-space atomic oxygen erosion yield of a polymer. The properties include chemical structure, bonding information, density and ash content. The resulting predictive tool has a correlation coefficient of 0.914 when compared with actual MISSE 2 space data for 38 polymers and pyrolytic graphite. The intent of the predictive tool is to be able to make estimates of atomic oxygen erosion yields for new polymers without requiring expensive and time consumptive in-space testing.

Bank, Bruce A.↗
DOE OSTI2020

Bayesian inference in band excitation scanning probe microscopy for optimal dynamic model selection in imaging

The universal tendency in scanning probe microscopy (SPM) over the last two decades is to transition from simple 2D imaging to complex detection and spectroscopic imaging modes. The emergence of complex SPM engines brings forth the challenge of reliable data interpretation, i.e., conversion from detected signals to descriptors specific to tip–surface interactions and subsequently to material’s properties. In this work, we implemented a Bayesian inference approach for the analysis of the image formation mechanisms in band excitation SPM. Compared to the point estimates in classical functional fit approaches, Bayesian inference allows for the incorporation of extant knowledge of materials and probe behavior in the form of corresponding prior distribution and return the information on the material functionality in the form of readily interpretable posterior distributions. We explore the nonlinear mechanical behaviors spatially in a classical ferroelectric material, PbTiO 3 . We observe the non-trivial evolution of the Duffing stiffness term and the nonlinearity of the sample surface, determine spatial clustering of the nonlinear response, and perform a Landau analysis on predicting the nonlinear coefficient, which indicates that ferroelectric behavior can be a cause of the observed results. These observations suggest that the spectrum of anomalous behaviors at the ferroelectric domain walls may be broader than previously believed and can extend to non-conventional mechanical properties in addition to static and microwave conductance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unveiling the ambipolar carrier transport property of SnO 2–X for multiple-functional interlayers in perovskite solar cells

Tin oxides are the most promising electron transport layers in perovskite solar cells. An ambipolar carrier transport property has been recently demonstrated which enables a simple interconnection structure for all-perovskite tandem solar cells. However, the underlying mechanism for its ambipolar behavior is unclear which cannot be explained by the intrinsic defects in SnO 2-x . Here by using density functional theory calculations, we unveil the origin of the ambipolar carrier transport of non-stoichiometry SnO 2-x with a structure of SnO embedded in SnO 2 matrix. The hybridization of O 2p and Sn 5s orbitals of SnO introduces mid-gap states in the bandgap of SnO 2 , enabling hole transport property for SnO 2-x when x is > 0.2. Increasing the percentage of SnO in SnO 2-x significantly enhances the hole transport capability of SnO 2-x due to the enlarged Sn-O-Sn angles that increases orbital overlapping between O and Sn atoms, thus providing strategies for the further tuning of the carrier transport properties of SnO 2-x by compositional and structural designs.

14 SOLAR ENERGY↗
NASA NTRS1984

Mean excitation energies for stopping powers in various materials using local plasma oscillator strengths

The basic model of Lindhard and Scharff, known as the local plasma model, is used to study the effects on stopping power of the chemical and physical state of the medium. Unlike previous work with the local plasma model, in which individual electron shifts in the plasma frequency were estimated empirically, he Pines correction derived for a degenerate Fermi gas is shown herein to provide a reasonable estimate, even on the atomic scale. Thus, the model is moved to a complete theoretical base requiring no empirical adjustments, as characteristic of past applications. The principal remaining error is in the overestimation of the low-energy absorption properties that are characteristic of the plasma model in the region of the atomic discrete spectrum, although higher-energy phenomena are accurately represented, and even excitation-to-ionization ratios are given to fair accuracy. Mean excitation energies for covalent-bonded gases and solids, for ionic gases and crystals, and for metals are calculated using first-order models of the bonded states.

Wilson, J. W.↗
DOE OSTI2025

Doping Effects on the Ductility of a Lightweight Refractory High-Entropy Alloy: Grain Boundary and Bulk Lattice Aspects

Doping elements in small amounts often segregate to grain boundaries (GBs) in alloys and can significantly impact mechanical properties and performance. Refractory high-entropy alloys (RHEAs) are known for their poor ductility, especially at low temperatures. Promoting GB cohesion through segregation can be an effective approach to mitigate embrittlement. Here, in this study, first-principles density functional theory (DFT) calculations were performed to examine the effects of important interstitial dopants (O, B, C, and N) and substitutional dopants (Cr, Y, La, and Ce) on the Σ5(310) [001] tilt GB of a lightweight RHEA Nb 32.5 Ti 27.5 Mo 22.5 Ta 12.5 Hf 2.5 Zr 2.5 . The DFT calculations reveal that certain dopants, such as B, C, Cr, N, and Y, exhibit favorable GB strengthening effects by improving bonding interactions with the bulk alloy. The impact of doping on the ductility parameter of the bulk lattice, defined as the ratio of surface energy to unstable stacking fault energy for the {110} <111> slip system, was also studied; and the results show that doping reduces the intrinsic ductility of the alloy, decreasing the D-parameter from 2.90 to 2.55, depending on the specific dopant. The present findings provide a foundational understanding at atomic level of the effect of representative dopants on mechanical properties of RHEAs and can be used to guide future alloy design for improved mechanical properties.

deformation charge density↗
NASA NTRS1980

Adhesion and friction of iron-base binary alloys in contact with silicon carbide in vacuum

Single pass sliding friction experiments were conducted with various iron base binary alloys (alloying elements were Ti, Cr, Mn, Ni, Rh, and W) in contact with a single crystal silicon carbide /0001/ surface in vacuum. Results indicate that atomic size and concentration of alloying elements play an important role in controlling adhesion and friction properties of iron base binary alloys. The coefficient of friction generally increases with an increase in solute concentration. The coefficient of friction increases linearly as the solute to iron atomic radius ratio increases or decreases from unity. The chemical activity of the alloying elements was also an important parameter in controlling adhesion and friction of alloys, as these latter properties are highly dependent upon the d bond character of the elements.

Miyoshi, K.↗
DOE OSTI2020

Comparison of passivation properties of plasma-assisted ALD and APCVD deposited Al 2 O 3 with SiN x capping

In this paper, we report on the direct comparison of Al 2 O 3 films deposited by plasma-assisted atomic layer deposition (ALD) and atmospheric pressure chemical vapor deposition (APCVD) techniques on the passivation properties of both bare and boron diffused Si surfaces. It is found that ALD and APCVD deposited Al 2 O 3 layers with SiN x capping have very similar chemical composition, hydrogen concentration at the Al 2 O 3 /Si interface, and interface defect density (D it ), but the ALD film has slightly higher negative fixed charge (Q f ) after a high temperature (~750 °C) contact firing cycle typically used for solar cell fabrication. Both films showed excellent surface recombination velocities of <5 cm/s on planar and textured un-diffused Si wafers, but the ALD films gave 1 to 8 fA/cm 2 lower emitter saturation current densities (J 0e ) on implanted boron emitters with sheet resistance in the range of 90–180 Ω/. This is attributed to the observed slightly higher negative charge-induced field-effect passivation in the ALD films. However, SiN x /Al 2 O 3 /p + /n/n + passivated emitter rear totally diffused (PERT) cell structures fabricated with 110 and 150 Ω/ emitter in this study showed no appreciable difference in cell efficiency. Device analysis and simulations showed that even for >23% high-performance solar cells design, with very low bulk and rear contact recombination, the observed small difference in J 0e has negligible effect on cell efficiency. Furthermore, APCVD Al 2 O 3 passivation of B emitter can produce comparable efficiencies to their counterpart ALD Al 2 O 3 passivated n-type Si solar cells.

14 SOLAR ENERGY↗