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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomic-scale visualization of defect-induced localized vibrations in GaN

Phonon engineering is crucial for thermal management in GaN-based power devices, where phonon-defect interactions limit performance. However, detecting nanoscale phonon transport constrained by III-nitride defects is challenging due to limited spatial resolution. Here, we used advanced scanning transmission electron microscopy and electron energy loss spectroscopy to examine vibrational modes in a prismatic stacking fault in GaN. By comparing experimental results with ab initio calculations, we identified three types of defect-derived modes: localized defect modes, a confined bulk mode, and a fully extended mode. Additionally, the PSF exhibits a smaller phonon energy gap and lower acoustic sound speeds than defect-free GaN, suggesting reduced thermal conductivity. Our study elucidates the vibrational behavior of a GaN defect via advanced characterization methods and highlights properties that may affect thermal behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Atomic Structure and Electrical Activity of Grain Boundaries and Ruddlesden-Popper Faults in Cesium Lead Bromide Perovskite

To evaluate the role of planar defects in lead-halide perovskites—cheap, versatile semiconducting materials—it is critical to examine their structure, including defects, at the atomic scale and develop a detailed understanding of their impact on electronic properties. In this study, postsynthesis nanocrystal fusion, aberration-corrected scanning transmission electron microscopy, and first-principles calculations are combined to study the nature of different planar defects formed in CsPbBr3 nanocrystals. Two types of prevalent planar defects from atomic resolution imaging are observed: previously unreported Br-rich [001](210)Σ5 grain boundaries (GBs) and Ruddlesden–Popper (RP) planar faults. The first-principles calculations reveal that neither of these planar faults induce deep defect levels, but their Br-deficient counterparts do. It is found that the Σ5 GB repels electrons and attracts holes, similar to an n–p–n junction, and the RP planar defects repel both electrons and holes, similar to a semiconductor–insulator–semiconductor junction. Finally, the potential applications of these findings and their implications to understand the planar defects in organic–inorganic lead-halide perovskites that have led to solar cells with extremely high photoconversion efficiencies are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Modeling of dislocation channel width evolution in irradiated metals

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Detailed Structural and Chemical Analysis of Amorphous Compounds in Superconducting Qubit Systems

With massive improvements in device coherence times and gate fidelity over the past two decades, superconducting quantum devices have emerged as a leading technology platform for next generation quantum computing. While many of these improvements have been driven through optimized device designs and geometries, the presence of defects, impurities, interfaces, and surfaces in the constituent materials continue to limit performance and present a critical barrier in achieving scalable quantum systems with long coherence times. As part of the Superconducting Quantum Materials and Systems (SQMS) center, we have applied state-of-the-art materials characterization techniques, such as scanning/transmission electron microscopy, secondary ion mass spectrometry, and atom probe tomography, to identify structural defects and chemical inhomogeneities in superconducting qubits. In this review, we discuss the findings of these efforts as they relate to the inherent surfaces, interfaces, impurities, and defects in superconducting qubits. Through this comprehensive investigation, we provide insight into possible sources of dissipation in these systems. Further, we supplement these findings with potential strategies for mitigating these undesired features in an effort to systematically and intelligently improve the coherence times of superconducting qubits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Nature of native atomic defects in ZrTe 5 and their impact on the low-energy electronic structure

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe 5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe 5 samples, especially given the very small density of states near its chemical potential. In this work, we report on high-resolution scanning tunneling microscopy and spectroscopy measurements performed on samples grown via different methods. Using density functional theory calculations, we identify the most prevalent types of atomic defects on the surface of ZrTe 5 , namely, Te vacancies and intercalated Zr atoms. Finally, we precisely quantify their density and outline their role as ionized defects in the anomalous resistivity of this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

In situ growth and coalescence of He-filled bi-dimensional defects in Si by H supply

In this work, ion implantations with in situ transmission electron microscopy observations followed by different rates of temperature ramp were performed in (001)-Si to follow the evolution of He-plates under the influence of hydrogen. The JANNUS and MIAMI facilities were used to study the first stages of growth as well as the interactions between co-planar plates. Results showed that under a limited amount of H, the growth of He-plates resulting from a subcritical stress-corrosion mechanism can be fully described by the kinetic model of Johnson-Mehl-Avrami-Kolmogorov with effective activation energy of 0.9 eV. Elastic calculations showed that the sudden and non-isotropic coalescence of close He-plates occurs when the out-of-plane tensile stress between them is close to the yield strength of silicon. After hydrogen absorption, surface minimization of final structure occurs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Reliability of emerging bonded interface materials for large-area attachments

In this study, conventional thermal interface materials (TIMs), such as greases, gels, and phase change materials, pose bottlenecks to heat removal and have long caused reliability issues in automotive power electronics packages. Bonded interface materials (BIMs) with superior thermal performance have the potential to be a replacement to the conventional TIMs. However, due to coefficient of thermal expansion mismatches between different components in a package and resultant thermomechanical stresses, fractures or delamination could occur, causing serious reliability concerns. These defects manifest themselves in increased thermal resistance in the package. In this paper, the results of reliability evaluation of emerging BIMs for large-area attachments in power electronics packaging are reported. Thermoplastic (polyamide) adhesive with embedded near-vertical-aligned carbon fibers, sintered silver, and conventional lead solder (Sn 63 Pb 37 ) materials were bonded between 50.8 mm x 50.8 mm cross-sectional footprint silicon nitride substrates and copper base plate samples, and were subjected to accelerated thermal cycling until failure or 2500 cycles. Damage in the BIMs was monitored every 100 cycles by scanning acoustic microscopy. Thermoplastic with embedded carbon fibers performed the best with no defects, whereas sintered silver and lead solder failed at 2300 and 1400 thermal cycles, respectively. Besides thermal cycling, additional lead solder samples were subjected to thermal shock and thermal cycling with extended dwell periods. A finite element method (FEM)-based model was developed to simulate the behavior of lead solder under thermomechanical loading. Strain energy density per cycle results were calculated from the FEM simulations. A predictive lifetime model was formulated for lead solder by correlating strain energy density results extracted from modeling with cycles-to-failure obtained from experimental accelerated tests. A power-law-based approach was used to formulate the - redictive lifetime model.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2014

Defect-free ZnO nanorods for low temperature hydrogen sensor applications

Uniformly distributed and defect-free vertically aligned ZnO nanorods (NRs) with high aspect ratio are deposited on Si by sputtering technique. X-ray diffraction along with transmission electron microscopy studies confirmed the single crystalline wurtzite structure of ZnO. Absence of wide band emission in photoluminescence spectra showed defect-free growth of ZnO NRs which was further conformed by diamagnetic behavior of the NRs. H{sub 2} sensing mechanism based on the change in physical dimension of channel is proposed to explain the fast response (∼21.6 s) and recovery times (∼27 s) of ZnO NRs/Si/ZnO NRs sensors. Proposed H{sub 2} sensor operates at low temperature (∼70 °C) unlike the existing high temperature (>150 °C) sensors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fe ion-implanted TiO{sub 2} thin film for efficient visible-light photocatalysis

This work shows the application of metal ion-implantation to realize an efficient second-generation TiO{sub 2} photocatalyst. High fluence Fe{sup +} ions were implanted into thin TiO{sub 2} films and subsequently annealed up to 550 °C. The ion-implantation process modified the TiO{sub 2} pure film, locally lowering its band-gap energy from 3.2 eV to 1.6–1.9 eV, making the material sensitive to visible light. The measured optical band-gap of 1.6–1.9 eV was associated with the presence of effective energy levels in the energy band structure of the titanium dioxide, due to implantation-induced defects. An accurate structural characterization was performed by Rutherford backscattering spectrometry, transmission electron microscopy, Raman spectroscopy, X-ray diffraction, and UV/VIS spectroscopy. The synthesized materials revealed a remarkable photocatalytic efficiency in the degradation of organic compounds in water under visible light irradiation, without the help of any thermal treatments. The photocatalytic activity has been correlated with the amount of defects induced by the ion-implantation process, clarifying the operative physical mechanism. These results can be fruitfully applied for environmental applications of TiO{sub 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thin-film TaAs: Developing a platform for Weyl semimetal devices

MX monopnictide compounds (M = Nb,Ta, X = As,P) are prototypical 3D Weyl semimetals (WSMs) that have been shown in bulk single crystal form to have potential for a wide variety of novel devices due to topologically protected band structures and high mobilities. However, very little is known about thin-film synthesis, which is essential to enable device applications. We synthesize TaAs(001) epilayers by molecular beam epitaxy on GaAs(001) and provide an experimental phase diagram illustrating conditions for single-phase, single-crystal-like growth. We investigate the relationship between nanoscale defects and electronic structure using angle-resolved photoemission spectroscopy, kelvin probe force microscopy, and transmission electron microscopy. Our results provide a roadmap and platform for developing 3D WSMs for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Antiferromagnetic defect structure in LaNi O 3 – δ single crystals

Here, the origins of the metal-insulator and magnetic transitions exhibited by perovskite rare-earth nickelates, R NiO 3 (where R is a rare-earth element), remain open issues, with charge disproportionation, magnetic interactions, and lattice response across multiple length scales being among the many possible origins. Recently, growth of single crystals of LaNiO 3 , which is the only member of these compounds that remains metallic in its ground state, has been reported, opening a new chapter in the investigation of the perovskite nickelates. Here, using a combination of magnetometry, heat capacity, and neutron scattering on as-grown and purposely reduced LaNiO 3–δ crystals, we show that both antiferromagnetic and ferromagnetic phases with a Néel temperature of ~152 K and a Curie temperature of ~225 K can be induced by reduction of the oxygen content. Transmission electron microscopy shows that these phases are characterized by ordered oxygen vacancy defect structures that exist as dilute secondary phases in as-grown crystals despite growth in partial oxygen pressures up to at least 130 bar. The demonstration of antiferromagnetism resulting from oxygen vacancy ordered structures implies that stoichiometry must be explicitly considered when interpreting the bulk properties of LaNiO 3–δ single crystals; accordingly, the implications of our results for putative oxygen-stoichiometric LaNiO 3 are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Terrace‐Edge‐Induced Domain Nucleation in Room‐Temperature 2D Magnetic Van Der Waals Heterostructures

Abstract Terrace‐edges, which are step‐like height discontinuities formed during layer stacking or exfoliation, can locally modify magnetic characteristics. Magnetic domain behavior and its structural dependence in a 2D van der Waals (vdW) heterostructure composed of two distinct room‐temperature ferromagnets: Fe 3 GaTe 2 , an intrinsic vdW ferromagnet, and vanadium‐doped WSe 2 , a transition metal dichalcogenide exhibiting defect‐induced magnetism, is investigated. Using magnetic transmission X‐ray microscopy, the formation and annihilation of magnetic domains are directly observed and it is found that domains preferentially form at terrace‐edges of the heterostructure. Micromagnetic simulations reveal that in‐plane magnetization tilting near the terrace‐edge results in a localized maximum in total magnetic energy that promotes domain formation. The findings highlight the significant role of structural edge features and interfacial magnetic interactions in determining domain formation in hybrid 2D vdW magnetic systems, offering a new route to spatially controlled magnetization at room temperature.

Lee, Jieun↗
DOE OSTI2024

The Defects Genome of Janus Transition Metal Dichalcogenides

2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (V S and V Se ) and double chalcogen vacancy (V S −V Se ), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. Finally, the overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.

2D materials↗
DOE OSTI2017

Effects of temperature on the irradiation responses of Al 0.1 CoCrFeNi high entropy alloy

Structural damage and chemical segregation in Al 0.1 CoCrFeNi high entropy alloy irradiated at elevated temperatures are studied using transmission electron microscopy (TEM) and atom probe tomography (APT). Irradiation-induced defects include dislocation loops, long dislocations and stacking-fault tetrahedra, but no voids can be observed. Furthermore, as irradiation temperature increases, defect density is decreased but defect size is increased, which is induced by increasing defect mobility. Finally, APT characterization reveals that ion irradiation at elevated temperatures can induce an enrichment of Ni and Co as well as a depletion of Fe and Cr at defect clusters, mainly including dislocation loops and long dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A comparative characterization of defect structure in NiCo and NiFe equimolar solid solution alloys under in situ electron irradiation

Dislocation loops in NiCo and NiFe, both being single-phase, equimolar solid solution alloys, are generated by in situ high-voltage electron irradiation and characterized inside a transmission electron microscope. In addition to the different defect growth rates, the two alloys present dislocation loops with distinct shape evolution and element segregation, which reflect the element-sensitive, intrinsic properties (e.g., defect energetics, lattice distortion, and local ordering) of the alloys. These results provide evidence that the structure and dynamics of radiation-induced defects in concentrated alloys depend on not only the number but also the species of alloying elements.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Advanced detector signal acquisition and electron beam scanning for high resolution SEM imaging

We report the advancement of materials science at the mesoscale requires improvements in both sampling volumes/areas and spatial resolution in order to make statistically significant measurements of microstructures that influence higher-order material properties, such as fatigue and fracture. Therefore, SEM-based techniques have become desirable due to improvements in imaging resolution, large sample handling capability, and flexibility for in-situ instrumentation. By using fast sampling of SEM electron detector signals, intrinsic beam scanning defects have been identified that are related to the response time of the SEM electron beam deflectors and electron detectors. Mitigation of these beam scanning defects using detector sampling approaches and an adaptive model for settling time is shown to produce higher resolution SEM images, at faster image acquisition times, with a means to quantify the different response functions for various beam deflectors and detectors including those for electrons and ions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Interstitial Nature of Mn 2+ Doping in 2D Perovskites

Halide perovskites doped with magnetic impurities (such as the transition metals Mn 2+ , Co 2+ , Ni 2+ ) are being explored for a wide range of applications beyond photovoltaics, such as spintronic devices, stable light-emitting diodes, single-photon emitters, and magneto-optical devices. However, despite several recent studies, there is no consensus on whether the doped magnetic ions will predominantly replace the octahedral B-site metal via substitution or reside at interstitial defect sites. Here, by performing correlated nanoscale X-ray microscopy, spatially and temporally resolved photoluminescence measurements, and magnetic force microscopy on the inorganic 2D perovskite Cs 2 PbI 2 Cl 2 , we show that doping Mn 2+ into the structure results in a lattice expansion. The observed lattice expansion contrasts with the predicted contraction expected to arise from the B-site metal substitution, thus implying that Mn 2+ does not replace the Pb 2+ sites. Photoluminescence and electron paramagnetic resonance measurements confirm the presence of Mn 2+ in the lattice, while correlated nano-XRD and X-ray fluorescence track the local strain and chemical composition. Density functional theory calculations predict that Mn 2+ atoms reside at the interstitial sites between two octahedra in the triangle formed by one Cl – and two I – atoms, which results in a locally expanded structure. These measurements show the fate of the transition metal dopants, the local structure, and optical emission when they are doped at dilute concentrations into a wide band gap semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗