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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗
DOE OSTI2020

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS 2 as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We further measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly offering these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Synergistic Phase and Disorder Engineering in 1T‐MoSe 2 Nanosheets for Enhanced Hydrogen‐Evolution Reaction

MoSe 2 is a promising earth‐abundant electrocatalyst for the hydrogen‐evolution reaction (HER), even though it has received much less attention among the layered dichalcogenide (MX 2 ) materials than MoS 2 so far. Here, a novel hydrothermal‐synthesis strategy is presented to achieve simultaneous and synergistic modulation of crystal phase and disorder in partially crystallized 1T‐MoSe 2 nanosheets to dramatically enhance their HER catalytic activity. Careful structural characterization and defect characterization using positron annihilation lifetime spectroscopy correlated with electrochemical measurements show that the formation of the 1T phase under a large excess of the NaBH 4 reductant during synthesis can effectively improve the intrinsic activity and conductivity, and the disordered structure from a lower reaction temperature can provide abundant unsaturated defects as active sites. Such synergistic effects lead to superior HER catalytic activity with an overpotential of 152 mV versus reversible hydrogen electrode (RHE) for the electrocatalytic current density of j = −10 mA cm −2 , and a Tafel slope of 52 mV dec −1 . This work paves a new pathway for improving the catalytic activity of MoSe 2 and generally MX 2 ‐based electrocatalysts via a synergistic modulation strategy.

Yin, Ying↗
DOE OSTI2019

Defect Dynamics at a Single Pt Nanoparticle during Catalytic Oxidation

Defects can affect all aspects of a material by altering its electronic properties and controlling its chemical reactivity. At defect sites, preferential adsorption of reactants and/or formation of chemical species at active sites are observed in heterogeneous catalysis. Understanding the structural response at defect sites during catalytic reactions provides a unique opportunity to exploit defect control of nanoparticle-based catalysts. However, it remains difficult to characterize the strain and defect evolution for a single nanocrystal catalyst in situ. Here, we report Bragg coherent X-ray diffraction imaging of defect dynamics in an individual Pt nanoparticle during catalytic methane oxidation. We observed that the initially tensile strained regions of the crystal became seed points for the development of further strain and subsequent disappearance of diffraction density during oxidation reactions. Our team's detailed understanding of the catalytically induced deformation at the defect sites and observed reversibility during the relevant steps of the catalytic oxidation process provide important insights of defect control and engineering of heterogeneous catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Topological structure prediction in binary nanoparticle superlattices

Systems of spherical nanoparticles with capping ligands have been shown to self-assemble into beautiful superlattices of fascinating structure and complexity. Here, I show that the spherical geometry of the nanoparticle imposes constraints on the nature of the topological defects associated with the capping ligand and that such topological defects control the structure and stability of the superlattices that can be assembled. Furthermore, all of these considerations form the basis for the orbifold topological model (OTM) described in this paper. Finally, the model quantitatively predicts the structure of super-lattices where capping ligands are hydrocarbon chains in excellent agreement with experimental results, explains the appearance of low packing fraction lattices as equilibrium, why certain similar structures are more stable (bccAB 6 vs. CaB 6 , AuCu vs. CsCl, etc.) and many other experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis

The predictions of scaling laws for the structure and properties of defect clusters are generally limited to small defect clusters in their ground-state configurations. We investigated the size and geometrical configuration dependence of nano-sized defect clusters in niobium (Nb) using molecular dynamics. We studied the structure and stability of large clusters of size up to fifty defects for vacancies and one hundred defects for interstitials, as well as the role of helium and metastable configurations on the stability of these clusters. We compared three different interatomic potentials in order to determine the relative stability of these clusters as a function of their size and geometrical configurations. Additionally, we conducted a statistical analysis to predict the formation and binding energies of interstitial clusters as a function of both their size and configuration. We find that the size dependence of vacancy and interstitial clusters can be approximated by functional forms that account for bulk and surface effects as well as some considerations of elastic interactions. We also find that helium and metastable configurations can make vacancy and interstitial clusters thermally stable depending on the configuration. Our parameterized functional forms for the formation and binding energies are valid for a very broad range of defect sizes and configurations making it possible to be used directly in a coarse-grained modeling strategy such as Monte Carlo, cluster dynamics or dislocation dynamics which look at defect accumulation and evolution in microstructures.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Laser-Scan Ultrasonic/Thermographic Inspection System

Laser ultrasonic/thermographic inspection system is conceptual instrument used in nondestructive inspection of large areas of structures for subsurface defects. For example, operated in field to examine aircraft and pressure vessels for hidden cracks. System would not require contact with inspected structure or use of ultrasonic-coupling medium. Instrument obtains data in ultrasonic and thermographic C-scans over structural surfaces with contours characterized by surface normal vectors varying by angles as large as 45 degrees.

Bar-Cohen, Yoseph↗
NASA NTRS1998

Identification of Complex Carbon Nanotube Structures

A variety of complex carbon nanotube (CNT) structures have been observed experimentally. These include sharp bends, branches, tori, and helices. They are believed to be formed by using topological defects such as pentagons and heptagons to connect different CNT. The effects of type, number, and arrangement (separation and orientation) of defects on atomic structures and energetics of complex CNT are investigated using topology, quantum mechanics and molecular mechanics calculations. Energetically stable models are derived for identification of observed complex CNT structures.

Han, Jie↗
DOE OSTI2019

Corrosion Behavior of Zinc-Nickel and Graphene Layered Structures on Steel Substrates

Large–area single layers of graphene are synthesized using chemical vapor deposition techniques and are assembled onto steel substrates that are finished with a thin layer of electrodeposited zinc–nickel (ZnNi). Atomic force microscopy combined with Raman spectroscopy is used to determine the number of the assembled graphene layers and to characterize the defects in their crystal structure. The graphene–ZnNi–steel layered specimens are exposed to a salt–fog environment. The defects in the structure of the graphene single layers are found to accelerate corrosion and the formation of a resistive oxide layer. The chemical composition and element map of the reacted surfaces are studied by x–ray photoelectron spectroscopy. In conclusion, the electrical properties of the samples before and after the salt–fog testing are evaluated using sheet resistance measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Codimension-2 defects and higher symmetries in (3+1)D topological phases

(3+1)D topological phases of matter can host a broad class of non-trivial topological defects of codimension-1, 2, and 3, of which the well-known point charges and flux loops are special cases. The complete algebraic structure of these defects defines a higher category, and can be viewed as an emergent higher symmetry. This plays a crucial role both in the classification of phases of matter and the possible fault-tolerant logical operations in topological quantum error-correcting codes. In this paper, we study several examples of such higher codimension defects from distinct perspectives. We mainly study a class of invertible codimension-2 topological defects, which we refer to as twist strings. We provide a number of general constructions for twist strings, in terms of gauging lower dimensional invertible phases, layer constructions, and condensation defects. We study some special examples in the context of \mathbb{Z}_2 ℤ 2 gauge theory with fermionic charges, in \mathbb{Z}_2 \times \mathbb{Z}_2 ℤ 2 × ℤ 2 gauge theory with bosonic charges, and also in non-Abelian discrete gauge theories based on dihedral ( D_n D n ) and alternating ( A_6 A 6 ) groups. The intersection between twist strings and Abelian flux loops sources Abelian point charges, which defines an H^4 H 4 cohomology class that characterizes part of an underlying 3-group symmetry of the topological order. The equations involving background gauge fields for the 3-group symmetry have been explicitly written down for various cases. We also study examples of twist strings interacting with non-Abelian flux loops (defining part of a non-invertible higher symmetry), examples of non-invertible codimension-2 defects, and examples of the interplay of codimension-2 defects with codimension-1 defects. We also find an example of geometric, not fully topological, twist strings in (3+1)D A_6 A 6 gauge theory.

Barkeshli, Maissam↗
DOE OSTI2019

Nanoscale self-healing mechanisms in shape memory ceramics

Abstract Shape memory ceramics, such as yttria-stabilized tetragonal zirconia (YSTZ), offer unique properties including ultra-high operating temperatures and high resistance to oxidation. However, they are susceptible to formation of defects during manufacturing and/or by mechanical deformation. To completely take advantage of their shape memory properties, it is necessary to fully understand the nano-structural evolution of defects under external stimuli. In this study, defect evolution behaviors in YSTZ nanopillars are investigated by atomistic simulations. Two characteristic orientations of $$\left[ {01\bar 1} \right]$$ 01 1 ¯ and [001] are selected to represent the dominant deformation mechanisms of phase transformation and dislocation migration, respectively. Volume expansion associated with the tetragonal to monoclinic phase transformation is observed to promote healing of crack and void. Atom stress analyses reveal stress concentrations along the newly formed monoclinic phase bands. A critical crack width is identified, less than which the crack can be fully closed in compression. For [001]-oriented YSTZ nanopillars, dislocation migration leads to formations of an amorphous phase, which also assist the crack and void closure process. The revealed crack/void healing mechanisms may provide a path for mitigating internal defects that influences the mechanical properties and deformation mechanisms of shape memory ceramics.

Zhang, Ning (ORCID:0000000240661837)↗
DOE OSTI2018

Magnetic transition and defect characteristics of multiferroic CuFe1-xGaxO2 studied by positron annihilation spectra

Highlights: • A systematic investigation of the effect of Ga doping on the structural and magnetic properties of CuFeO{sub 2}. • Crystal defects are determined by positron annihilation spectroscopy. • There is a good correlation between antiferromagnetic stability and lattice distortion. • Crystal defects and interlayer ions in polycrystalline samples influence the magnetic properties. - Abstract: The structure, crystal defects and magnetic properties of multiferroic CuFe{sub 1-x}Ga{sub x}O{sub 2} (CFGO; x = 0–0.07) ceramics are studied systemically. Substitution of Ga{sup 3+} for Fe{sup 3+} shrinks the CFO lattice, decreases the particle size, and causes small liquid phase formation. Positron annihilation spectroscopy demonstrates that all samples contain a considerable number of vacancy defects. The overall defect environment is virtually unaffected by Ga{sup 3+} doping, but the open-volume of the defects is redistributed. Magnetic susceptibility measurements show that Ga doping enhances the strength of the antiferromagnetic interaction between high-spin Fe{sup 3+} ions as a result of reduced magnetic correlation length, but decrease the stability of the antiferromagnetic phase. The antiferromagnetic transition temperature, T{sub N2}, decreases from 11 K for x = 0 to 8 K for x = 0.07, and this destabilization of the antiferromagnetic phase is closely related to the crystal structure and defects, which are discussed in detail in this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

IACMI Project 4.2: Thermoplastic Composite Development for Wind Turbine Blades

(Section 5.1) Composites made from Arkema’s Elium® thermoplastic resin and Johns Manville fiberglass were researched during this project for applications in wind blade manufacturing. A techno-economic model was developed to model this wind blade manufacturing process using these materials in place of traditional composites made with thermoset resin. This model was based on manufacturing a 61.5-meter wind blade, which showed a 4.7% reduction in wind blade cost as compared traditional thermoset materials. These cost savings were not from the thermoplastic material costing less than traditional thermoset materials, but rather from decreased capital costs, faster cycle times and reduced energy requirements and labor costs. (Section 5.2) An infusion and curing model was developed for thermoplastic composite wind blades using PAM-RTM. The primary goal was to demonstrate the infusion simulation for the Elium® resin system on a 13-meter wind blade. Additionally, the exotherm temperature was predicted and compared to measurements, which showed model results within 10% of actual measurements. (Section 5.3) Composite laminate panels and composite sandwich panels with a balsa core were produced; specimens were cut and characterized. Similar composite specimens were made with Elium® thermoplastic resin and Hexion thermoset epoxy (RIMR135/RIMH1366) to enable comparisons between these resin systems. The static test methods included: tensile, compression, in-plane shear, interlaminar shear, flexural, sandwich core shear flexure, and single cantilever beam tests for sandwich beams. Fatigue testing at room temperature was completed to composite laminate panels at a stress ratio of R=0.1 and R=10. In addition, fatigue testing to laminate panels was completed at -30°C, and at room temperature after conditioning specimens at 70°C and 90% relative humidity. Overall, mechanical test results from Elium® composites are similar to epoxy composites. (Section 5.4) Elium composite panels were produced with intentional defects such as voids and nonwetting of fibers to begin to understand performance sensitivity to defects. A thermal digital image correlation (TDIC) method provides high spatial resolution strain field at elevated temperatures and can be used to identify defective regions within composite panels. Flexural modulus differences of 21% were seen between defect and non-defect panels. Other Elium® composite panels were forced to be defective by boiling the resin after infusion, which created voids throughout the composite laminate. X-ray computed tomography scanning was used to view the internal structure of the defect panels. Defect panels had a significant reduction in fatigue life as compared to baseline panels produced without intentional defects. (Section 5.5) Lap shear specimens were fabricated to compare the lap shear strength of an off-the-shelf adhesive (Plexus MA590) and two new adhesives developed by Arkema (Bostik SAF30 90 and Bostik SAF30 120). ISO standard 4587:2003 was used to standardize the testing method and sample fabrication. Lap shear specimens were made at 1mm, 3mm, and 10mm thicknesses. The Bostik adhesive lap shear test results were similar to Plexus for all thicknesses. (Section 5.6) Fiber-reinforced polymer (FRP) composites are typically used in high-performance applications (e.g., aerospace), and their expansion into high-volume industries (e.g. consumer automotive and wind turbine blade manufacturer or similar) is hindered by their cost and a lack of efficient manufacturing techniques. Monitoring the curing process of these composites during manufacturing can improve the efficiency of the process, and therefore reduce the manufacturing cost. Cure monitoring techniques were developed that use probabilistic estimation methods and surface temperature measurements made using infrared cameras. These techniques enable real-time monitoring of the infusion process to locate manufacturing flaws, and they can, potentially, estimate residual stresses in the part. Their commercialization will help facilitate expansion of FRP composites in high-volume industries. (Section 5.7) A 13-meter composite wind blade was produced with Elium® resin and Johns Manville fiberglass; this blade was made with VARTM processing similar to how megawatt-scale wind blades are currently manufactured, but no post-mold heating was used for this thermoplastic composite blade. The wind blade underwent full-scale validation for static loading (4-different load orientations) and flapwise fatigue loading to simulate 20-years of operational loads. The thermoplastic composite wind blade withstood the loading without any noted issues and performed similar to results from a previous full-scale validation to an equivalent epoxy composite wind blade produced with the same blade molds. (Section 5.8) A study was conducted to determine the feasibility of recycling composite wind turbine blade components fabricated with glass fiber reinforced Elium® thermoplastic resin. Dissolution, which is a process unique to thermoplastic matrices, allows recovery of both the polymer matrix and full-length glass fibers, while maintaining their stiffness and strength throughout the recovery process. The economics of recycling is favorable if 50% of the glass fiber is recovered and resold for a process of $\$$ 0.28/kg, and 90% of the resin is recovered and resold at a price of $\$$ 2.50/kg.(Section 10) Recommendations are outlined for commercializing thermoplastic resin for composite wind blade production, in addition to recommended areas for future research.

17 WIND ENERGY↗
DOE OSTI2022

Interface effect of Fe and Fe 2 O 3 on the distributions of ion induced defects

The stability of structural materials in extreme nuclear reactor environments—with high temperature, high radiation, and corrosive media—directly affects the lifespan of the reactor. In such extreme environments, an oxide layer on the metal surface acts as a passive layer protecting the metal underneath from corrosion. To predict the irradiation effect on the metal layer in these metal/oxide bilayers, nondestructive depth-resolved positron annihilation lifetime spectroscopy (PALS) and complementary transmission electron microscopy (TEM) were used to investigate small-scale defects created by ion irradiation in an epitaxially grown (100) Fe film capped with a 50 nm Fe 2 O 3 oxide layer. In this study, the evolution of induced vacancies was monitored, from individual vacancy formation at low doses—10 –5 dpa—to larger vacancy cluster formation at increasing doses, showing the sensitivity of positron annihilation spectroscopy technique. Furthermore, PALS measurements reveal how the presence of a metal–oxide interface modifies the distribution of point defects induced by irradiation. TEM measurements show that irradiation induced dislocations at the interface is the mechanism behind the redistribution of point defects causing their accumulation close to the interface. Finally, this work demonstrates that the passive oxide layers formed during corrosion impact the distribution and accumulation of radiation induced defects in the metal underneath and emphasizes that the synergistic impact of radiation and corrosion will differ from their individual impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

One-dimensional alignment of defects in a flexible metal-organic framework

Crystalline materials are often considered to have rigid periodic lattices, while soft materials are associated with flexibility and nonperiodicity. The continuous evolution of metal-organic frameworks (MOFs) has erased the boundaries between these two distinct conceptions. Flexibility, disorder, and defects have been found to be abundant in MOF materials with imperfect crystallinity, and their intricate interplay is poorly understood because of the limited strategies for characterizing disordered structures. Here, we apply advanced nuclear magnetic resonance spectroscopy to elucidate the mesoscale structures in a defective MOF with a semicrystalline lattice. We show that engineered defects can tune the degree of lattice flexibility by combining both ordered and disordered compartments. The one-dimensional alignment of correlated defects is the key for the reversible topological transition. The unique matrix is featured with both rigid framework of nanoporosity and flexible linkage of high swellability.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Distribution of nitrogen and defects in SiO(x)N(y)/Si structures formed by the thermal nitridation of SiO2/Si

Previously reported nitrogen distributions in SiO2 films on Si which have been thermally nitrided at 1000 C have been explained by a kinetic model of the nitridation process which rests upon the effects of interfacial strain. A critical test of this kinetic model is the validity of the predictions regarding nitrogen distributions obtained at other nitridation temperatures. In this work, nitrogen distributions determined via X-ray photoelectron spectroscopy are reported for samples nitrided at 800 and 1150 C, and are shown to be consistent with the kinetic model. In addition, the intensity of a fluorine marker is found to correlate with the nitrogen distribution, and is postulated to be related to kinetically generated defects in the dielectric film, consistent with the strain-dependent energy of formation of defects proposed recently to explain electrical data.

Vasquez, R. P.↗
NASA NTRS2016

Radio Frequency Plasma Synthesis of Boron Nitride Nanotubes (BNNTs) for Structural Applications: Part I

It is evident that nanotubes, such as carbon, boron nitride and even silicon, offer great potential for many aerospace applications. The opportunity exists to harness the extremely high strength and stiffness exhibited by high-purity, low-defect nanotubes in structural materials. Even though the technology associated with carbon nanotube (CNT) development is mature, the mechanical property benefits have yet to be fully realized. Boron nitride nanotubes (BNNTs) offer similar structural benefits, but exhibit superior chemical and thermal stability. A broader range of potential structural applications results, particularly as reinforcing agents for metal- and ceramic- based composites. However, synthesis of BNNTs is more challenging than CNTs mainly because of the higher processing temperatures required, and mass production techniques have yet to emerge. A promising technique is radio frequency plasma spray (RFPS), which is an inductively coupled, very high temperature process. The lack of electrodes and the self- contained, inert gas environment lend themselves to an ultraclean product. It is the aim of this White Paper to survey the state of the art with regard to nano-material production by analyzing the pros and cons of existing methods. The intention is to combine the best concepts and apply the NASA Langley Research Center (LaRC) RFPS facility to reliably synthesize large quantities of consistent, high-purity BNNTs.

Hales, Stephen J.↗
DOE OSTI2023

Chapter 9: Human Behavior Dynamics in Sustainability

Human behavior dynamics and actions play a direct and significant role in shaping pathways toward sustainability, resulting in many sustainability challenges. A social dilemma arose when a hypothetical Colorado rural town closed down most of its medicine take-back stations as a result of reduced tax revenue. The current discourse discusses a scenario in which an individual "plays" against everyone else concerning whether to drive to the take-back station to dispose of unused medication (i.e., cooperating) or to flush it or throw it in the landfill (i.e., defecting). Using the structure of the pay-off matrix, this study analyzed unwanted medication disposal from a social dilemma perspective to provide insight into an individual's motivations to cooperate or defect and techniques for encouraging cooperation. The pay-off matrix encompasses four scenarios, namely, win-win when everyone cooperates, you're the sucker when only the individual cooperates, free rider when only the individual defects, and the tragedy of the commons when everyone defects. Reasons for an individual to cooperate include sharing the high moral value with everyone else, valuing social conformity, and taking great pride in doing the right thing, even when cooperating is costly. On the other hand, the individual who defects believes that cooperating will likely make little difference. The individual is selfish or insufficiently motivated by altruism and feels that the bad action will not get caught. When everyone defects, it likely results from participants not wanting to be a "sucker" and a lack of accountability (e.g., no punishment) associated with bad behavior. One solution to the free-rider problem is to appeal to the free rider's altruism. It is important to convince the individual that doing things for the benefit of others can also benefit themselves. Furthermore, a way to fix the social dilemma is to make the defectors pay for their actions that cause the negative externality (i.e., town water contaminated with pharmaceutical chemicals from unwanted medications). The higher the financial incentive for cooperative behavior, the lower the defecting propensity. By including punishment (e.g., discipline and penalty), people tend to defect less often, and highly cooperative outcomes emerge.

ENERGY PLANNING, POLICY, AND ECONOMY↗