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DOE OSTI2026

Multiscale Cryo Electron Microscopy Reveals Interfacial Degradation and Stabilization in Battery Electrodes

Electrochemical interfaces are dynamic systems, evolving based on their local environment and reactant surface structures. The electrode-electrolyte interface in Li-ion batteries can be protective, limiting parasitic reactions with the electrolyte to passivate the surface [1]. Additionally, this interphase has an impact on the Li-ion transport through that layer based on its composition, bonding environment, and thickness. These parameters are challenging to collect and may vary depending on the electrode surface site investigated relative to its spatial position in a coin cell. This study will detail a multiscale cryogenic electron microscopy approach where millimeter-scale cross-sections through the coin cell batteries were made using a cryogenic stage within a fs-laser plasma focused ion beam (laser PFIB) with complementary energy dispersive X-ray spectroscopy able to detect variations in the composition at electrode interfaces [2]. Microscale cross-sectioning and lamella sample preparation of battery electrodes was conducted at the Center for Integrated Nanotechnologies using a Ga-ion focused ion beam (FIB) with air-free and cryo-transfer [3], followed by nanoscale mapping of composition and bonding within the CEI through cryo-scanning transmission electron microscopy (cryo-STEM) electron energy loss spectroscopy [4]. This multiscale approach enabled identification of millimeter-scale features of a battery stack with visualization of degradation in electrodes such as cracks in cathode particles, gas evolution, and SEI evolution; microscale interfacial characteristics, such as heterogeneity in the SEI or barrier layer and identification of electrolyte networks to the electrode surfaces; and nanoscale measurement of the CEI thickness, mapping of transition metal bonding within the cathode particles to identify loss of active materials, and identification of beneficial electrolyte additives incorporated into the CEI structure. This multiscale approach allows for a statistical understanding of the primary mechanisms and parasitic degradation pathways that impact performance by limiting the ion transport pathways within Li+ batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Effect of starting microstructure on helium plasma-materials interaction in tungsten

Here, in a magnetic fusion energy (MFE) device, the plasma-facing materials (PFMs) will be subjected to tremendous fluxes of ions, heat, and neutrons. The response of PFMs to the fusion environment is still not well defined. Tungsten metal is the present candidate of choice for PFM applications such as the divertor in ITER. However, tungsten's microstructure will evolve in service, possibly to include recrystallization. How tungsten's response to plasma exposure evolves with changes in microstructure is presently unknown. In this work, we have exposed hot-worked and recrystallized tungsten to an 80 eV helium ion beam at a temperature of 900 °C to fluences of 2 × 10 23 or 20 × 10 23 He/m 2 . This resulted in a faceted surface structure at the lower fluence or short but well-developed nanofuzz structure at the higher fluence. There was little difference in the hot-rolled or recrystallized material's near-surface (≤50 nm) bubbles at either fluence. At higher fluence and deeper depth, the bubble populations of the hot-rolled and recrystallized were different, the recrystallized being larger and deeper. This may explain previous high-fluence results showing pronounced differences in recrystallized material. The deeper penetration in recrystallized material also implies that grain boundaries are traps, rather than high-diffusivity paths.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [$\overline{1}2\overline{1}$] CdTe //[$\overline{1}100$] CdS //[010] mica , respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Annealing effect for SnS thin films prepared by high-vacuum evaporation

Thin films of SnS are deposited onto molybdenum-coated soda lime glass substrates using the high-vacuum evaporation technique at a substrate temperature of 300 °C. The as-deposited SnS layers are then annealed in three different media: (1) H{sub 2}S, (2) argon, and (3) vacuum, for different periods and temperatures to study the changes in the microstructural properties of the layers and to prepare single-phase SnS photoabsorber films. It is found that annealing the layers in H{sub 2}S at 400 °C changes the stoichiometry of the as-deposited SnS films and leads to the formation of a dominant SnS{sub 2} phase. Annealing in an argon atmosphere for 1 h, however, causes no deviations in the composition of the SnS films, though the surface morphology of the annealed SnS layers changes significantly as a result of a 2 h annealing process. The crystalline structure, surface morphology, and photosensitivity of the as-deposited SnS films improves significantly as the result of annealing in vacuum, and the vacuum-annealed films are found to exhibit promising properties for fabricating complete solar cells based on these single-phase SnS photoabsorber layers.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Shuttle/Payload Contamination Evaluation /SPACE/ - A systems level contamination model

The Shuttle/Payload Contamination Evaluation (SPACE) computer program was designed to three dimensionally synthesize the dynamics of the induced on-orbit molecular contaminant environment of the Shuttle Orbiter and a number of Spacelab payload carrier configurations. SPACE has the capability to accept any instrument or spacecraft configuration for contamination evaluation through manipulation of program input data. It represents a significant advancement over previous analytical or modeling techniques in that it is the first integrated systems level model of its type to collectively consider geometry (emphasizing surface shadowing), any arbitrary contaminant source(s) and the contaminant transport mechanisms of: (1) direct source-to-surface; (2) return flux due to molecular collisions with the ambient atmosphere and other contaminant molecules; and (3) reflection/reemission from structural surfaces.

Jarossy, F. J.↗

NASA NTRS1992

Quantitative analysis of surface characteristics and morphology in Death Valley, California using AIRSAR data

The Jet Propulsion Laboratory Airborne Synthetic Aperture Radar (JPL-AIRSAR) is used to collect full polarimetric measurements at P-, L-, and C-bands. These data are analyzed using the radar analysis and visualization environment (RAVEN). The AIRSAR data are calibrated using in-scene corner reflectors to allow for quantitative analysis of the radar backscatter. RAVEN is used to extract surface characteristics. Inversion models are used to calculate quantitative surface roughness values and fractal dimensions. These values are used to generate synthetic surface plots that represent the small-scale surface structure of areas in Death Valley. These procedures are applied to a playa, smooth salt-pan, and alluvial fan surfaces in Death Valley. Field measurements of surface roughness are used to verify the accuracy.

Kierein-Young, K. S.↗

NASA NTRS2015

The Effect of Surface Chemical Functionality Upon Ice Adhesion

In nature, anti-freeze proteins present in fish utilize specific organic functionalities to disrupt ice crystal formation and propagation. Based on these structures, surfaces with controlled chemical functionality and chain length were evaluated both experimentally and computationally to assess the effect of both parameters in mitigating ice formation. Linear aliphatic dimethylethoxysilanes terminated with methyl or hydroxyl groups were prepared, characterized, and used to coat aluminum. The effect upon icing using a microdroplet freezing apparatus and the Adverse Environment Rotor Test Stand found hydroxyl-terminated materials exhibited a greater propensity for ice formation and adhesion. Molecular dynamics simulations of a silica substrate bearing functionalized species of similar composition were brought into contact with a pre-equilibrated ice crystal. Several parameters including chain mobility were monitored to ascertain the size of a quasi-liquid layer. The studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition.

Smith, Joseph G., Jr.↗

NASA NTRS1993

Interferometric synthetic aperture radar imagery of the Gulf Stream

The advent of interferometric synthetic aperture radar (INSAR) imagery brought to the ocean remote sensing field techniques used in radio astronomy. Whilst details of the interferometry differ between the two fields, the basic idea is the same: Use the phase information arising from positional differences of the radar receivers and/or transmitters to probe remote structures. The interferometric image is formed from two complex synthetic aperture radar (SAR) images. These two images are of the same area but separated in time. Typically the time between these images is very short -- approximately 50 msec for the L-band AIRSAR (Airborne SAR). During this short period the radar scatterers on the ocean surface do not have time to significantly decorrelate. Hence the two SAR images will have the same amplitude, since both obtain the radar backscatter from essentially the same object. Although the ocean surface structure does not significantly decorrelate in 50 msec, surface features do have time to move. It is precisely the translation of scattering features across the ocean surface which gives rise to phase differences between the two SAR images. This phase difference is directly proportional to the range velocity of surface scatterers. The constant of proportionality is dependent upon the interferometric mode of operation.

Ainsworth, T. L.↗

DOE OSTI2015

Balance of optical, structural, and electrical properties of textured liquid phase crystallized Si solar cells

Liquid phase crystallized Si thin-film solar cells on nanoimprint textured glass substrates exhibiting two characteristic, but distinct different surface structures are presented. The impact of the substrate texture on light absorption, the structural Si material properties, and the resulting solar cell performance is analyzed. A pronounced periodic substrate texture with a vertical feature size of about 1 μm enables excellent light scattering and light trapping. However, it also gives rise to an enhanced Si crystal defect formation deteriorating the solar cell performance. In contrast, a random pattern with a low surface roughness of 45 nm allows for the growth of Si thin films being comparable to Si layers on planar reference substrates. Amorphous Si/crystalline Si heterojunction solar cells fabricated on the low-roughness texture exhibit a maximum open circuit voltage of 616 mV and internal quantum efficiency peak values exceeding 90%, resulting in an efficiency potential of 13.2%. This demonstrates that high quality crystalline Si thin films can be realized on nanoimprint patterned glass substrates by liquid phase crystallization inspiring the implementation of tailor-made nanophotonic light harvesting concepts into future liquid phase crystallized Si thin film solar cells on glass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

DFT Analysis of the Binding of Rare Earth Nitrates at Internal and External Surfaces of MCM-22

MCM-22-type zeolites constitute a well-characterized tunable class of aluminosilicates suitable for elucidating the fundamental aspects of the binding of rare earth elements (REEs) in layered materials. Starting from the pure silica version ITQ-1 with a unit cell of Si 72 O 144 , a model for periodic bulk crystalline MCM-22 with a finite Al concentration is provided by replacing a Si atom with an Al atom in the unit cell at suitable tetrahedral sites near an internal pore surface. Then, a H atom is added to an O atom bridging Si and Al atoms to create a Brønsted acid site (BAS). There are no internal silanol groups in this bulk model. To generate a model for an external surface, we adopt the fully hydroxylated surface structure of a layer within the ITQ-1 precursor with two silanols per lateral unit cell. A BAS on the external surface can be generated by replacing a near-surface Si atom with an Al atom and adding a H atom, as above. The strength of binding at a BAS of REE, X, taken to be present in the solution phase as nitrates, is determined from the energy change in the reaction X(NO 3 ) 3 + ≡Si–{OH}–Al≡ → ≡Si–{OX(NO 3 ) 2 }–Al≡+ HNO 3 . The strength of binding at the silanols is determined similarly. Binding energies are determined from two approaches. The first performs periodic plane-wave density functional theory (DFT) total energy analysis for an entire unit cell of MCM-22. The second utilizes cluster models capturing the local environment of REE binding sites and performs DFT analysis with localized basis sets. The two approaches yield consistent results for Nd, revealing similarly strong binding at either an external or internal BAS, but much weaker binding at a silanol site. This is consistent with the picture deduced from recent experiments. Here, we also comment on binding at Al-bridged siloxane sites, which have been suggested as alternative binding sites to BAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Modeling quantum yield, emittance, and surface roughness effects from metallic photocathodes

Here, detailed measurements of momentum distributions of emitted electrons have allowed the investigation of the thermal limit of the transverse emittance from metal photocathodes. Furthermore, recent developments in material design and growth have resulted in photocathodes that can deliver high quantum efficiency and are sufficiently robust to use in high electric field gradient photoinjectors and free electron lasers. The growth process usually produces photoemissive material layers with rough surface profiles that lead to transverse accelerating fields and possible work function variations, resulting in emittance growth. To better understand the effects of temperature, density of states, and surface roughness on the properties of emitted electrons, we have developed realistic three-dimensional models for photocathode materials with grated surface structures. They include general modeling of electron excitation due to photon absorption, charge transport, and emission from flat and rough metallic surfaces. The models also include image charge and field enhancement effects. We report results from simulations with flat and rough surfaces to investigate how electron scattering, controlled roughness, work function variation, and field enhancement affect emission properties. Comparison of simulation results with measurements of the quantum yield and transverse emittance from flat Sb emission surfaces shows the importance of including efficient modeling of photon absorption, temperature effects, and the material density of states to achieve agreement with the experimental data.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Composition, structure, and chemistry of interstellar dust

Different dust components present in the interstellar medium (IM) such as amorphous carbon, polycyclic aromatic hydrocarbons, and those IM components which are organic refractory grains and icy grain mantles are discussed as well as their relative importance. The physical properties of grain surface chemistry are discussed with attention given to the surface structure of materials, the adsorption energy and residence time of species on a grain surface, and the sticking probability. Consideration is also given to the contribution of grains to the gas-phase composition of molecular clouds.

Tielens, A. G. G. M.↗

DOE OSTI2016

Pulsed laser deposition of single layer, hexagonal boron nitride (white graphene, h-BN) on fiber-oriented Ag(111)/SrTiO{sub 3}(001)

We report on the growth of 1–10 ML films of hexagonal boron nitride (h-BN), also known as white graphene, on fiber-oriented Ag buffer films on SrTiO{sub 3}(001) by pulsed laser deposition. The Ag buffer films of 40 nm thickness were used as substitutes for expensive single crystal metallic substrates. In-situ, reflection high-energy electron diffraction was used to monitor the surface structure of the Ag films and to observe the formation of the characteristic h-BN diffraction pattern. Further evidence of the growth of h-BN was provided by attenuated total reflectance spectroscopy, which showed the characteristic h-BN peaks at ∼780 cm{sup −1} and 1367.4 cm{sup −1}. Ex-situ photoelectron spectroscopy showed that the surface of the h-BN films is stoichiometric. The physical structure of the films was confirmed by scanning electron microscopy. The h-BN films grew as large, sub-millimeter sheets with nano- and micro-sheets scattered on the surface. The h-BN sheets can be exfoliated by the micromechanical adhesive tape method. Spectral analysis was performed by energy dispersive spectroscopy in order to identify the h-BN sheets after exfoliation. The use of thin film Ag allows for reduced use of Ag and makes it possible to adjust the surface morphology of the thin film prior to h-BN growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Morphology, composition and electrical properties of SnO{sub 2}:Cl thin films grown by atomic layer deposition

Chlorine doped SnO{sub 2} thin films were prepared using atomic layer deposition at temperatures between 300 and 450 °C using SnCl{sub 4} and H{sub 2}O as the reactants. Composition, structure, surface morphology, and electrical properties of the as-deposited films were examined. Results showed that the as-deposited SnO{sub 2} films all exhibited rutile structure with [O]/[Sn] ratios between 1.35 and 1.40. The electrical conductivity was found independent on [O]/[Sn] ratio but dependent on chlorine doping concentration, grain size, and surface morphology. The 300 °C-deposited film performed a higher electrical conductivity of 315 S/cm due to its higher chlorine doping level, larger grain size, and smoother film surface. The existence of Sn{sup 2+} oxidation state was demonstrated to minimize the effects of chlorine on raising the electrical conductivity of films.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Two‐Dimensional Boron Monolayers Mediated by Metal Substrates

Abstract Two‐dimensional (2D) materials, such as graphene and boron nitride, have specific lattice structures independent of external conditions. In contrast, the structure of 2D boron sensitively depends on metal substrate, as we show herein using the cluster expansion method and a newly developed surface structure‐search method, both based on first‐principles calculations. The preferred 2D boron on weaker interacting Au is nonplanar with significant buckling and numerous polymorphs as in vacuum, whereas on more reactive Ag, Cu, and Ni, the polymorphic energy degeneracy is lifted and a particular planar structure is found to be most stable. We also show that a layer composed of icosahedral B 12 is unfavorable on Cu and Ni but unexpectedly becomes a possible minimum on Au and Ag. The substrate‐dependent 2D boron choices originate from a competition between the strain energy of buckling and chemical energy of electronic hybridization between boron and metal.

Zhang, Zhuhua↗

DOE OSTI2015

Two‐Dimensional Boron Monolayers Mediated by Metal Substrates

Zhang, Zhuhua↗

DOE OSTI2017

Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia

The effect of aqueous phase on the acetic acid ketonization over monoclinic zirconia has been investigated using first-principles based density functional theory (DFT) calculations. To capture the aqueous phase chemistry over the solid zirconia catalyst surface, the aqueous phase is represented by 111 explicit water molecules with a liquid water density of 0.93 g/cm3 and the monoclinic zirconia is modeled by the most stable surface structure . The dynamic nature of aqueous phase/ interface was studied using ab initio molecular dynamics simulation, indicating that nearly half of the surface Zr sites are occupied by either adsorbed water molecules or hydroxyl groups at 550 K. DFT calculations show that the adsorption process of acetic acid from the liquid water phase to the surface is nearly thermodynamically neutral with a Gibbs free energy of -2.3 kJ/mol although the adsorption strength of acetic acid on the surface in aqueous phase is much stronger than in vapor phase. Therefore it is expected that the adsorption of acetic acid will dramatically affects aqueous phase ketonization reactivity over the monoclinic zirconia catalyst. Using the same ketonization mechanism via the β-keto acid intermediate, we have compared acetic acid ketonization to acetone in both vapor and aqueous phases. Our DFT calculation results show although the rate-determining step of the β-keto acid formation via the C-C coupling is not pronouncedly affected, the presence of liquid water molecules will dramatically affect dehydrogenation and hydrogenation steps via proton transfer mechanism. This work was financially supported by the United States Department of Energy (DOE)’s Bioenergy Technologies Office (BETO) and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle Memorial Institute. Computing time and advanced catalyst characterization use was granted by a user proposal at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Character of the opposition effect and negative polarization

Photometric and polarimetric properties at small phase angles were measured for silicates with controlled surface properties in order to distinguish properties that are associated with surface reflection from those that are associated with multiple scattering from internal grain boundaries. These data provide insight into the causes and conditions of photometric properties observed at small phase angles for dark bodies of the solar system. Obsidian was chosen to represent a silicate dielectric with no internal scattering boundaries. Because obsidian is free of internal scatterers, light reflected from both the rough and smooth obsidian samples is almost entirely single and multiple Fresnel reflections form surface facets with no body component. Surface structure alone cannot produce an opposition effect. Comparison of the obsidian and basalt results indicates that for an opposition effect to occur, surface texture must be both rough and contain internal scattering interfaces. Although the negative polarization observed for the obsidian samples indicates single and multiple reflections are part of negative polarization, the longer inversion angle of the multigrain inversion samples implies that internal reflections must also contribute a significant negative polarization component.

Pieters, Carle M.↗