Engineering topics

Scott, Mary C. (ORCID:0000000295436725)

Publications and source records attributed to Scott, Mary C. (ORCID:0000000295436725).

6 records

DOE OSTI2024

Deep learning-enabled probing of irradiation-induced defects in time-series micrographs

Modeling time-series data with convolutional neural networks (CNNs) requires building a model to learn in batches as opposed to training sequentially. Coupling CNNs with in situ or operando techniques opens the possibility of accurately segmenting dynamic reactions and mass transport phenomena to understand how materials behave under the conditions in which they are used. In this article, in situ ion irradiation transmission electron microscopy (TEM) images are used as inputs into the CNN to assess the defect generation rate, defect cluster density, and saturation of defects. We then use the output segmentation maps to correlate with conventional TEM micrographs to assess the model’s ability to detail nanoscale interactions. Next, we discuss the implications of preprocessing and hyperparameters on model variability, accuracy when expanded to other datasets, and the role of regularization when controlling model variance. Ultimately, we eliminate human bias when extrapolating physical metrics, speed up analysis time, decouple reactions that happen at 100 ms intervals, and deploy models that are both accurate and transferable to similar experiments.

Burns, Kory (ORCID:0000000158019909)↗

DOE OSTI2024

Effect of solid-electrolyte pellet density on failure of solid-state batteries

Abstract Despite the potentially higher energy density and improved safety of solid-state batteries (SSBs) relative to Li-ion batteries, failure due to Li-filament penetration of the solid electrolyte and subsequent short circuit remains a critical issue. Herein, we show that Li-filament growth is suppressed in solid-electrolyte pellets with a relative density beyond ~95%. Below this threshold value, however, the battery shorts more easily as the density increases due to faster Li-filament growth within the percolating pores in the pellet. The microstructural properties (e.g., pore size, connectivity, porosity, and tortuosity) of $$75\%{{{{{\rm{L}}}}}}{{{{{{\rm{i}}}}}}}_{2}{{{{{\rm{S}}}}}}-25\%{{{{{{\rm{P}}}}}}}_{2}{{{{{{\rm{S}}}}}}}_{5}$$ 75 % L i 2 S − 25 % P 2 S 5 with various relative densities are quantified using focused ion beam–scanning electron microscopy tomography and permeability tests. Furthermore, modeling results provide details on the Li-filament growth inside pores ranging from 0.2 to 2 μm in size. Our findings improve the understanding of the failure modes of SSBs and provide guidelines for the design of dendrite-free SSBs.

25 ENERGY STORAGE↗

DOE OSTI2023

Solving complex nanostructures with ptychographic atomic electron tomography

Abstract Transmission electron microscopy (TEM) is essential for determining atomic scale structures in structural biology and materials science. In structural biology, three-dimensional structures of proteins are routinely determined from thousands of identical particles using phase-contrast TEM. In materials science, three-dimensional atomic structures of complex nanomaterials have been determined using atomic electron tomography (AET). However, neither of these methods can determine the three-dimensional atomic structure of heterogeneous nanomaterials containing light elements. Here, we perform ptychographic electron tomography from 34.5 million diffraction patterns to reconstruct an atomic resolution tilt series of a double wall-carbon nanotube (DW-CNT) encapsulating a complex ZrTe sandwich structure. Class averaging the resulting tilt series images and subpixel localization of the atomic peaks reveals a Zr 11 Te 50 structure containing a previously unobserved ZrTe 2 phase in the core. The experimental realization of atomic resolution ptychographic electron tomography will allow for the structural determination of a wide range of beam-sensitive nanomaterials containing light elements.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Ordering of room-temperature magnetic skyrmions in a polar van der Waals magnet

Abstract Control and understanding of ensembles of skyrmions is important for realization of future technologies. In particular, the order-disorder transition associated with the 2D lattice of magnetic skyrmions can have significant implications for transport and other dynamic functionalities. To date, skyrmion ensembles have been primarily studied in bulk crystals, or as isolated skyrmions in thin film devices. Here, we investigate the condensation of the skyrmion phase at room temperature and zero field in a polar, van der Waals magnet. We demonstrate that we can engineer an ordered skyrmion crystal through structural confinement on the μ m scale, showing control over this order-disorder transition on scales relevant for device applications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Observation of formation and local structures of metal-organic layers via complementary electron microscopy techniques

Abstract Metal-organic layers (MOLs) are highly attractive for application in catalysis, separation, sensing and biomedicine, owing to their tunable framework structure. However, it is challenging to obtain comprehensive information about the formation and local structures of MOLs using standard electron microscopy methods due to serious damage under electron beam irradiation. Here, we investigate the growth processes and local structures of MOLs utilizing a combination of liquid-phase transmission electron microscopy, cryogenic electron microscopy and electron ptychography. Our results show a multistep formation process, where precursor clusters first form in solution, then they are complexed with ligands to form non-crystalline solids, followed by the arrangement of the cluster-ligand complex into crystalline sheets, with additional possible growth by the addition of clusters to surface edges. Moreover, high-resolution imaging allows us to identify missing clusters, dislocations, loop and flat surface terminations and ligand connectors in the MOLs. Our observations provide insights into controllable MOL crystal morphology, defect engineering, and surface modification, thus assisting novel MOL design and synthesis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Structural heterogeneity in non-crystalline Te x Se1−x thin films

Rapid crystallization behavior of amorphous TexSe1−x thin films limits the use of these alloys as coatings and in optoelectronic devices. Understanding the short- and medium-range ordering of the amorphous structure and the fundamental physics governing the crystallization of the films is crucial. Although the lack of long range crystalline order restricts the characterization of the amorphous films, electron microscopy offers a way to extract information about the nanoscale ordering. In this paper, the local ordering of amorphous TexSe1−x thin films with x=0.22, 0.61, 0.70, 0.90, and 1 grown by thermal evaporation is investigated using radial distribution function (RDF) and fluctuation electron microscopy (FEM) analysis. RDF results show that the nearest-neighbor distances of selenium (Se) and tellurium (Te) in their crystalline structure are preserved, and their bond lengths increase with the addition of Te. Density functional theory (DFT) calculations predict structures with interatomic distances similar to those measured experimentally. Additionally, fluctuations in atomic coordination are analyzed. Medium range order (MRO) analysis obtained from FEM and DFT calculations suggests that there are at least two populations within the chain network structure, which are close to the Se–Se and Te–Te intrachain distances. For the binary alloy with x > 0.61, TexSe1−x, Te–Te like populations increase and Te fragments might form, suggesting that the glass forming ability decreases rapidly.

Sari, Bengisu (ORCID:0000000244217098)↗