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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Super-Resolution Microscopy Reveals Shape and Distribution of Dislocations in Single Crystal Nanocomposites

With their potential to offer new properties, single crystals containing nanoparticles provide an attractive class of nanocomposite materials. Yet, to fully profit from these, it is essential that we can characterise their 3D structures, identifying the locations of individual nanoparticles, and the defects present within the host crystals. With calcite crystals containing quantum dots as a model system, we here use 3D stochastic optical reconstruction microscopy (STORM) to locate the positions of the nanoparticles within the host crystal. The nanoparticles are shown to preferentially associate with dislocations in a manner previously recognised for atomic impurities, rendering these defects visible by STORM. Our images also demonstrate that the types of dislocations formed at the crystal/ substrate interface vary according to the nucleation face, and dislocation loops are observed that have entirely different geometries to classic misfit dislocations. This approach offers a rapid, easily accessed, and non-destructive method for visualising the dislocations present within crystals, and gives insight into the mechanisms by which additives become occluded within crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Fabrication of a High Chromium Cast Iron/Low Carbon Steel Bimetal: Diffusion Behavior and Bonding Strength

In the present study, a high chromium cast iron (HCCI) alloyed with Mo (16 wt.% Cr-6 wt.% Mo-2.4 wt.% C) with excellent wear resistance was bonded to a low carbon steel (LCS) by surface liquid-phase sintering. The bimetal was also subjected to a quenching + tempering treatment. The diffusion behavior of the atoms between the HCCI and LCS was analyzed. The bonding strength of the bimetal was investigated before and after heat treatment. The results show that the bimetal had a good bonding quality due to the uphill diffusion of C atoms. A diffusion zone with a width of approximately 37 μm and a troostite structure formed on the HCCI side by the interface. With different bonding times, there was no obvious change in the width of the diffusion zone. The shear strength of the bimetal at all holding times was reduced from a high level after heat treatment and decreased with increasing tempering temperature. The impact toughness of the bimetal substantially increased compared with that of the HCCI. After a quenching treatment, the impact toughness of the bimetal decreased, and the microhardness of the diffusion zone improved. As the tempering temperature increased, the microhardness and impact toughness decreased and increased, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Controlled activation of ZnTe:Cu contacted CdTe solar cells using rapid thermal processing

Back contacts can significantly limit CdTe solar cell performance, reducing both open circuit voltage (Voc) and fill factor (FF). Copper is an essential component of effective back contacts, but its presence in the CdTe absorber creates detrimental recombination centers. Rapid thermal processing (RTP) is demonstrated as a highly effective approach for reducing back contact barriers in CdTe solar cells contacted with ZnTe:Cu buffer layers, substantially improving both FF (473%) and V oc (4850 mV). Current density and quantum efficiency remain essentially unchanged, but a five-fold increase in minority carrier lifetime is observed which is attributed to passivation of recombination sites in the back contact region. Quantitative analysis of secondary ion mass spectrometry shows that the majority of Cu segregates to the Au metallization layer and that the ZnTe buffer appears to inhibit the Cu diffusion into CdTe. 3D imaging of the back contact region using atom probe tomography shows that optimized devices are characterized by preferential segregation of copper to both the Au|ZnTe and CdTe|ZnTe interfaces, perhaps in the form of Cu x Te. Finally, with its low thermal budget the RTP process has been successfully applied to multiple device architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ionic Strength-Controlled Mn (Hydr)oxide Nanoparticle Nucleation on Quartz: Effect of Aqueous Mn(OH) 2

The early formation of manganese (hydr)oxide nanoparticles at mineral–water interfaces is crucial in understanding how Mn oxides control the fate and transport of heavy metals and the cycling of nutrients. Using atomic force microscopy, we investigated the heterogeneous nucleation and growth of Mn (hydr)oxide under varied ionic strengths (IS; 1–100 mM NaNO 3 ). Experimental conditions (i.e., 0.1 mM Mn 2+ (aq) concentration and pH 10.1) were chosen to be relevant to Mn remediation sites. We found that IS controls Mn(OH) 2 (aq) formation, and that the controlled Mn(OH) 2 (aq) formation can affect the system’s saturation and subsequent Mn(OH) 2 (s) and further Mn 3 O 4 (s) nanoparticle formation. In 100 mM IS system, nucleated Mn (hydr)oxide particles had more coverage on the quartz substrate than those in 1 mM and 10 mM IS systems. This high IS also resulted in low supersaturation ratio and thus favor heterogeneous nucleation, having better structural matching between nucleating Mn (hydr)oxides and quartz. Here, the unique information obtained in this work improves our understanding of Mn (hydr)oxide formation in natural as well as engineered aqueous environments, such as groundwater contaminated by natural leachate and acid mine drainage remediation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Selective Oxidation and Cr Segregation in High-Entropy Oxide Thin Films

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, in this study, we investigate Sr doping effects on B-site cation oxidation states, local composition, and structure in epitaxial La 1–x Sr x (Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 thin films. X-ray spectroscopies reveal that Sr doping preferentially promotes Cr oxidation from Cr 3+ to Cr 6+ , partially oxidizes Co and Ni, while leaving Mn 4+ and Fe 3+ unchanged. Atomic-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy shows pronounced Cr segregation, with depletion at the interface and enrichment at the surface, along with partial amorphization in heavily Sr-doped samples. This segregation is likely driven by oxidation-induced migration of smaller, high-valence Cr cations during growth. These findings highlight the critical interplay between charge compensation, local strain, and compositional fluctuations in HEOs, indicating that precise control over growth conditions is critical for tuning their surface composition and electronic structure toward more robust electrocatalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond Volume Variation: Anisotropic and Protrusive Lithiation in Bismuth Nanowire

Materials storing energy via an alloying reaction are promising anode candidates in rechargeable lithium-ion batteries (LIBs) due to their much higher energy density than the current graphite anode. Until now, the volumetric expansion of such electrode particles during lithiation has been considered as solely responsible for cycling-induced structural failure. Here, we report different structural failure mechanisms using single-crystalline bismuth nanowires as the alloying-based anode. The Li–Bi alloying process exhibits a two-step transition, that is, Bi–Li 1 Bi and Li 1 Bi–Li 3 Bi. Interestingly, the Bi–Li 1 Bi phase transition occurs not only in the bulk Bi nanowire but also on the particle surface showing its characteristic behavior. The bulk alloying kinetics favors a Bi-(012)-facilitated anisotropic lithiation, whose mechanism and energetics are further studied using the density functional theory calculations. More importantly, the protrusion of Li 1 Bi nanograins as a result of anisotropic Li–Bi alloying is found to dominate the surface morphology of Bi particles. The growth kinetics of Li 1 Bi protrusions is understood atomically with the identification of two different controlling mechanisms, that is, the dislocation-assisted strain relaxation at the Bi/Li 1 Bi interface and the short-range migration of Bi supporting the off-Bi growth of Li 1 Bi. As loosely rooted to the bulk substrate and easily peeled off and detached into the electrolyte, these nanoscale protrusions developed during battery cycling are believed to be an important factor responsible for the capacity decay of such alloying-based anodes at the electrode level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Nanoscale Origins of Ferroelastic Domain Wall Mobility in Ferroelectric Multilayers

Here we investigate the nanoscale origins of ferroelastic domain wall motion in ferroelectric multilayer thin films that lead to giant electromechanical responses. We present direct evidence for complex underpinning factors that result in ferroelastic domain wall mobility using a combination of atomic-level aberration corrected scanning transmission electron microscopy and phase-field simulations in model epitaxial (001) tetragonal (T) PbZr x Ti 1-x O 3 (PZT)/rhombohedral (R) PbZr x Ti 1-x O 3 (PZT) bilayer heterostructures. The local electric dipole distribution is imaged on an atomic scale for a ferroelastic domain wall that nucleates in the R-layer and cuts through the composition breaking the T/R interface. Our studies reveal a highly complex polarization rotation domain structure that is nearly on the knife-edge at the vicinity of this wall. Induced phases, namely tetragonal-like and rhombohedral-like monoclinic were observed close to the interface, and exotic domain arrangements, such as a half-four-fold closure structure, are observed. Phase field simulations show this is due to the minimization of the excessive elastic and electrostatic energies driven by the enormous strain gradient present at the location of the ferroelastic domain walls. Thus, in response to an applied stimulus, such as an electric field, any polarization reorientation must minimize the elastic and electrostatic discontinuities due to this strain gradient, which would induce a dramatic rearrangement of the domain structure. This insight into the origins of ferroelastic domain wall motion will allow researchers to better “craft” such multilayered ferroelectric systems with precisely tailored domain wall functionality and enhanced sensitivity, which can be exploited for the next generation of integrated piezoelectric technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Chiral twisted van der Waals nanowires

Van der Waals heterostructures with small misalignment between adjacent layers (‘interlayer twist’) are of interest because of electronic structure and correlation phenomena (such as superconductivity) that are determined by both the atomic lattice and long-range superlattice potentials arising in interlayer moiré patterns. Previously, such twisted heterostructures have involved a single planar interface between layers isolated by exfoliation and micromechanically stacked in the desired relative orientation. Here we demonstrate a class of materials—van der Waals nanowires of layered crystals—in which a tunable interlayer twist evolves naturally during synthesis. In vapour–liquid–solid growth, nanowires of germanium(ii) sulfide, an anisotropic layered semiconductor, crystallize with layering along the wire axis and have a strong propensity for forming axial screw dislocations. Nanometre-resolved electron diffraction shows that Eshelby twist, induced by a torque on the ends of a cylindrical solid due to the stress field of an axial dislocation, causes a chiral structure in the van der Waals nanowires. The in-plane germanium sulfide crystal axes progressively rotate along the wire, and germanium sulfide layers in adjacent turns of the helix naturally form a moiré pattern because of their interlayer twist. The axial rotation and the twist are tunable by varying the nanowire thickness. Combined electron diffraction and cathodoluminescence spectroscopy show the correlation between the interlayer twist and locally excited light emission that is due to progressive changes in the lattice orientation and in the interlayer moiré registry along the nanowires. Furthermore, the findings demonstrate a step towards scalable fabrication of van der Waals structures with defined twist angles, in which interlayer moiré patterns are realized along a helical path on a nanowire instead of a planar interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Direct first-principles simulation of a high-performance electron emitter: Lithium-oxide-coated diamond surface

We examined the field emission properties of lithium(Li)/oxygen(O)-co-terminated diamond (001) surface [C(001)-LiO] through real-time electron dynamics simulation under an applied field. The current emitted from this surface was found to be more than four-fold that emitted by an H-terminated (001) surface, the latter being a typical negative electron affinity system. This high performance is attributed to the Li layer, which bends the potential wall of O-induced electron pockets down in the direction of vacuum, thus facilitating electron emission. Detailed analysis of the emitted electrons and the profile of the self-consistent potential elucidated that the role of O atoms changes from an electron barrier on OH-terminated diamond surfaces to an outlet for electron emission on C(001)-LiO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Direct imaging of thermally-activated grain-boundary diffusion in Cu/Co/IrMn/Pt exchange-bias structures using atom-probe tomography

Magnetic devices are often subject to thermal processing steps, such as field cooling to set exchange bias and annealing to crystallize amorphous magnetic electrodes. These processing steps may result in interdiffusion and the subsequent deterioration of magnetic properties. In this study, we investigated thermally-activated diffusion in Cu/Co/IrMn/Pt exchange biased polycrystalline thin-film structures using atom probe tomography. Images taken after annealing at 400 °C for 60 min revealed Mn diffusion into Co grains at the Co/IrMn interface and along Pt grain boundaries for the IrMn/Pt stack, i.e., a Harrison type C regime. Annealing at 500 °C showed further Mn diffusion into Co grains. At the IrMn/Pt interface, annealing at 500 °C led to a type B behavior since Mn diffusion was detected both along Pt grain boundaries and also into Pt grains. The deterioration of the films' exchange bias properties upon annealing was correlated to the observed diffusion. In particular, the topmost Pt capping layer thickness turned out to be crucial since a faster deterioration of the exchange bias properties for thicker caps was observed. This is consistent with the idea that Pt acts as a getter for Mn, drawing Mn out of the IrMn layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Adjustable ferromagnetic resonance frequency in CoO/CoFeB system

Static and dynamic properties of (CoO/CoFeB){sub n} multilayers have been investigated. An anisotropy field enhancement was evidenced when the CoO layer was deposited under the CoFeB layer. Tuning the relative CoFeB and CoO layers thicknesses, high ferromagnetic resonance frequencies up to 4 GHz were achieved. The coupling effect between the CoO and CoFeB layers was induced by a dipolar coupling due to the anisotropic roughness topology of the CoO layer. This anisotropic roughness was induced by the deposition geometry and evidenced by atomic force microscopy. The strength of the dipolar interfacial coupling was calculated thanks to Schlömann's model. Multilayer stacks were fabricated and the magnetic properties observed for the trilayers could be maintained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Role of surface oxygen-to-metal ratio on the wettability of rare-earth oxides

Hydrophobic surfaces that are robust can have widespread applications in drop-wise condensation, anti-corrosion, and anti-icing. Recently, it was shown that the class of ceramics comprising the lanthanide series rare-earth oxides (REOs) is intrinsically hydrophobic. The unique electronic structure of the rare-earth metal atom inhibits hydrogen bonding with interfacial water molecules resulting in a hydrophobic hydration structure where the surface oxygen atoms are the only hydrogen bonding sites. Hence, the presence of excess surface oxygen can lead to increased hydrogen bonding and thereby reduce hydrophobicity of REOs. Herein, we demonstrate how surface stoichiometry and surface relaxations can impact wetting properties of REOs. Using X-ray Photoelectron Spectroscopy and wetting measurements, we show that freshly sputtered ceria is hydrophilic due to excess surface oxygen (shown to have an O/Ce ratio of ∼3 and a water contact angle of ∼15°), which when relaxed in a clean, ultra-high vacuum environment isolated from airborne contaminants reaches close to stoichiometric O/Ce ratio (∼2.2) and becomes hydrophobic (contact angle of ∼104°). Further, we show that airborne hydrocarbon contaminants do not exclusively impact the wetting properties of REOs, and that relaxed REOs are intrinsically hydrophobic. This study provides insight into the role of surface relaxation on the wettability of REOs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Atomic layer epitaxy of kagome magnet Fe 3 Sn 2 and Sn-modulated heterostructures

Magnetic materials with kagome crystal structure exhibit rich physics, such as frustrated magnetism, skyrmion formation, topological flat bands, and Dirac/Weyl points. Until recently, most studies on kagome magnets have been performed on bulk crystals or polycrystalline films. Here, we report the atomic layer molecular beam epitaxy synthesis of high-quality thin films of topological kagome magnet Fe 3 Sn 2 . The structural and magnetic characterization of Fe 3 Sn 2 on epitaxial Pt(111) identifies highly ordered films with c-plane orientation and an in-plane magnetic easy axis. Studies on the local magnetic structure by anomalous Nernst effect imaging reveal in-plane oriented micrometer size domains. Superlattice structures consisting of Fe 3 Sn 2 and Fe 3 Sn are also synthesized by atomic layer molecular beam epitaxy, demonstrating the ability to modulate the sample structure at the atomic level. The realization of high-quality films by atomic layer molecular beam epitaxy opens the door to explore the rich physics of this system and investigate novel spintronic phenomena by interfacing Fe 3 Sn 2 with other materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

FEBIP for functional nanolithography of 2D nanomaterials

Lithographic patterning on emerging nanomaterials is one of essential ingredients for the development of new functional nanomaterial and device systems. Focused electron beam induced processing (FEBIP) in combination with an on-demand reconfigurable precursor injection system enables the highest resolution and controllability of nanolithography on two-dimensional (2D) nanomaterials. FEBIP allows for localized atomic-to-nanoscale engineering of nanomaterials and devices in a multi-mode format including geometrical patterning, functionalization/defect formation/doping, metal/metal oxide deposition, interface fusion and activation, active channel cleaning. This chapter discusses the scientific bases and showcases the state-of-the-art FEBIP technologies with a specific focus on functional lithography of 2D nanomaterials and provides future prospects of FEBIP technologies to address real industrial needs for the development of high-performance, next-generation functional devices.

2D materials, nanolithography, focused electron be↗
DOE OSTI2022

Changes in electric field noise due to thermal transformation of a surface ion trap

Here, we aim to illuminate how the microscopic properties of a metal surface map to its electric field noise characteristics. In our system, prolonged heat treatments of a metal film can induce a rise in the magnitude of the electric field noise generated by the surface of that film. We refer to this heat-induced rise in noise magnitude as a thermal transformation. The underlying physics of this thermal transformation process is explored through a series of heating, milling, and electron treatments performed on a single surface ion trap. Between these treatments, 40 Ca + ions trapped 70 μm above the surface of the metal are used as detectors to monitor the electric field noise at frequencies close to 1 MHz. An Auger spectrometer is used to track changes in the composition of the contaminated metal surface. With these tools we investigate contaminant deposition, chemical reactions, and atomic restructuring as possible drivers of thermal transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

X-ray standing-wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for ½ monolayer (ML) Pt grown on a SrTiO 3 (001) surface. The XSW induced modulations in the core level (CL), and VB photoemission from the surface and substrate atoms were monitored for three ℎ⁡kl substrate Bragg reflections. The XSW CL analysis shows the Pt to have a face-centered-cubic-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Altogether, this Letter represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Modeling diffusion and depletion in high-aspect-ratio atomic layer deposition processes: Process parameters and manufacturing impacts

Atomic layer deposition (ALD) is a powerful technique for modifying the surface chemistry and properties of substrates with complex and nonplanar topologies. However, achieving uniform and conformal deposition on ultrahigh-aspect-ratio substrates remains challenging, typically requiring large quantities of precursors and long exposure times. Furthermore, process optimization is often performed empirically and involves substantial trial and error. In this work, we perform a combined experimental and computational study of ALD Al 2 O 3 infiltration into silica aerogel monoliths (aspect ratio >10 5 ). A reaction-diffusion model is used to explore the effects of key processing parameters, namely, exposure time per dose, precursor source temperature, number of aerogels in the reactor, and reactor volume. The model is based on quasi-static mode ALD, where the dosed precursor is held in the chamber for a fixed period of time before purging. We analyze the trade-offs between process throughput and precursor utilization for each of these parameters. Furthermore, we investigate the co-optimization and interactions between multiple process parameters, demonstrating the potential for further improvements. Furthermore, this physics-based model can be used to identify a set of process parameters for high-aspect-ratio ALD that meet specific manufacturing objective functions, including throughput, cost, and sustainability.

Aerogel↗
DOE OSTI2025

Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina

Metal passivation refers to the formation of protective oxide films on metals, which shield them from further corrosion and oxidation, playing a crucial role in maintaining their stability. The mesoscopic Point Defect Model has successfully predicted passivity as a steady state process where oxide growth from oxygen vacancies at the metal/film interface competes with oxide dissolution at the film/environment interface. In this work, informed by the Point Defect Model parameters, we use first-principles calculations to calculate defect formation and atomic diffusion in amorphous materials and correlate these descriptors with the behavior and growth of the oxide film. Focusing on amorphous zirconia and alumina, we demonstrate that defect formation energies exhibit significant variability in amorphous systems. In alumina, vacancies dominate, with cation and anion vacancies occurring at comparable concentrations. Diffusion calculations for stoichiometric amorphous alumina and zirconia, as well as oxygen-deficient zirconia, reveal faster diffusion in the oxygen-deficient case, highlighting the impact of defects on transport. Comparison of calculated self-diffusion coefficients for the dominant defect species with experimentally measured oxide thicknesses shows a clear correlation, suggesting that first-principles-derived diffusivity information can serve as a key descriptor for surface passivation film growth.

Farnell, Mackinzie S. [University of California, B↗

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