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DOE OSTI2025

Crystallization Mechanisms of Poly(vinylidene Fluoride- co -chlorotrifluoroethylene): Nucleation Transitions, Growth Kinetics, and Microstructure Evolution

The crystallization kinetics of FK-800, a commercial semicrystalline copolymer of chlorotrifluoroethylene and vinylidene fluoride (poly(CTFE-co-VDF)), dictate its microstructure and functional performance. Crystallization occurs between the glass transition (T g ≈ 31 °C) and melting point (T m ≈ 110 °C), with grain boundaries playing a key role in applications such as memristors, where they regulate filament growth. This study integrates in situ atomic force microscopy (AFM), grazing-incidence wide-angle X-ray scattering (GIWAXS), and differential scanning calorimetry (DSC) to characterize nucleation, growth, and morphology across the full crystallization window. Hot-stage AFM reveals a transition from homogeneous to heterogeneous nucleation near 45 °C and a shift from reaction-limited to diffusion-limited growth above 60 °C. Kinetics are analyzed using Lauritzen–Hoffman, Turnbull–Fisher, and Avrami models to extract surface free energies and activation barriers. A multiscale modeling framework is developed in which nucleation densities and growth rates measured by AFM are used to reconstruct Avrami kinetics, which are then validated against coverage data, and extrapolated to predict bulk crystallization behavior observed by DSC. GIWAXS confirms a primarily flat-on chain orientation at all temperatures, linking orientation to domain morphology. This integrative approach quantitatively connects nanoscale crystallization dynamics with macroscopic phase evolution, establishing a quantitative framework for modeling crystallization across time, temperature, and length scales.

Crystallization↗

DOE OSTI2014

Planck 2013 results. XVII. Gravitational lensing by large-scale structure

On the arcminute angular scales probed by Planck , the cosmic microwave background (CMB) anisotropies are gently perturbed by gravitational lensing. Here we present a detailed study of this effect, detecting lensing independently in the 100, 143, and 217 GHz frequency bands with an overall significance of greater than 25σ. We use the temperature-gradient correlations induced by lensing to reconstruct a (noisy) map of the CMB lensing potential, which provides an integrated measure of the mass distribution back to the CMB last-scattering surface. Our lensing potential map is significantly correlated with other tracers of mass, a fact which we demonstrate using several representative tracers of large-scale structure. We estimate the power spectrum of the lensing potential, finding generally good agreement with expectations from the best-fitting ΛCDM model for the Planck temperature power spectrum, showing that this measurement at z = 1100 correctly predicts the properties of the lower-redshift, later-time structures which source the lensing potential. Furthermore, when combined with the temperature power spectrum, our measurement provides degeneracy-breaking power for parameter constraints; it improves CMB-alone constraints on curvature by a factor of two and also partly breaks the degeneracy between the amplitude of the primordial perturbation power spectrum and the optical depth to reionization, allowing a measurement of the optical depth to reionization which is independent of large-scale polarization data. Discarding scale information, our measurement corresponds to a 4% constraint on the amplitude of the lensing potential power spectrum, or a 2% constraint on the root-mean-squared amplitude of matter fluctuations at z ~ 2.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Spin-Canting-Induced Band Reconstruction in the Dirac Material Ca 1 – x Na x MnBi 2

The ternary A MnBi 2 ( A is alkaline as well as rare-earth atom) materials provide an arena for investigating the interplay between low-dimensional magnetism of the antiferromagnetic MnBi layers and the electronic states in the intercalated Bi layers, which harbor relativistic fermions. We report on a comprehensive study of the optical properties and magnetic torque response of Ca 1–x Na x MnBi 2 . Our findings give evidence for a spin canting occurring at T s ~50–100 K. Thus, with the support of first-principles calculations we establish a direct link between the spin canting and the reconstruction of the electronic band structure, having immediate implications for the spectral weight reshuffling in the optical response, signaling a partial gapping of the Fermi surface, and the dc transport properties below T s .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Factors controlling the oxygen isotopic composition of lacustrine authigenic carbonates in Western China: implications for paleoclimate reconstructions

Abstract In the carbonate-water system, at equilibrium, the oxygen isotopic composition of carbonate is dependent not only on the temperature but also on the isotopic composition of host water in which the carbonate is formed. In this study, lake surface sediment and water samples were collected from 33 terminal lakes in Western China to evaluate controls on the oxygen isotopic composition of lacustrine authigenic carbonates (δ 18 O carb ) and its spatial distribution. Our results show that water oxygen isotopic composition (δ 18 O water ) rather than lake summer water temperature (T water ), is the main determinant of δ 18 O carb , irrespective of whether oxygen isotope equilibrium is achieved. There are significant linear correlations between δ 18 O carb and elevation, as well as that between δ 18 O carb and latitude for lakes located on the Tibetan Plateau. In Western China, the spatial distribution of δ 18 O carb is consistent with that of δ 18 O water , and is ultimately controlled by the isotopic composition of local precipitation (δ 18 O precipitation ) that depends on the source of water vapor. Therefore, changes in δ 18 O carb can be predominantly interpreted as variations of δ 18 O water , which in turn represent changes in δ 18 O precipitation for paleoclimate reconstructions in this region, and may be relevant to studies of other areas.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Nucleation and growth of PbSeO 3 , Pb 3 (CO 3 ) 2 (OH) 2 , and Se on the PbSe surfaces by decomposing PbSe in water

PbSe materials are widely researched and utilized in visible-infrared photodetectors, displays, transistors, thermoelectric devices, and photovoltaics. However, the instability of PbSe limits practical utilization. The decomposition mechanisms of PbSe needs to be clarified for guiding targeted design to improve its stability. Here, we studied the decomposition process of PbSe in water, which is exposed to air, by using ex-situ and semi in situ transmission electron microscope (TEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and electron tomography reconstruction (ETR). We found that, besides water molecules, PbSe particles also react with O 2 and CO 2 that are adsorbed in water from air. Pd 3 (CO 3 ) 2 (OH) 2 , PbSeO 3 , and Se nucleate and grow on the surface of PbSe powders. This work provides understanding of the mechanism of materials nucleation, growth, and decomposition. Furthermore, the findings can be used as a reference to improve the stability and lifetime of PbSe devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Morphological stability of oxygen- and nitrogen-covered Ru(112¯1)

Morphological stability of the atomically rough Ru(112¯1) surface upon annealing in NO 2 , O 2 , and NH 3 at elevated temperatures has been studied using scanning tunneling microscopy (STM), low energy electron diffraction (LEED), and Auger electron spectroscopy. The surface becomes fully faceted and covered by oxygen after annealing at T ≥ 600 K in NO 2 (10 –8 Torr) or O 2 (10 –6 Torr). The LEED and STM studies reveal that the faceted surface consists of nanoscale ridges, exposing four facets (101¯1), (011¯1), (101¯0), and (011¯0) on the ridges, and the ridge size grows as the annealing temperature increases. Details of the facet structures and reconstructions have been observed. However, no evidence is found for faceting of Ru(112¯1) to occur upon annealing in NH 3 . As a result, our findings should be important for development of Ru-based catalysts under oxygen-rich conditions.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Science Rationale for a Micro-Met Mission to Augment InterMarsNet

The 2003 opportunity has the potential to carry out for the first time in Mars exploration history, coordinated measurements from the surface and from orbit that can address fundamental issues associated with the Martian global circulation and climate system. Coordinated measurements are defined here to mean collecting meteorological data from a network of 12-16 globally distributed surface stations simultaneously with an orbiter carrying an atmospheric sounder. With such measurements it is possible to define the horizontally varying (barotropic) and vertically varying (baroclinic) components of the global circulation from which the full 3-dimensional horizontal wind field can be reconstructed. It is also possible to precisely define the CO2 cycle, the main component of the current climate system. InterMarsNet, as currently envisioned, consists of 3-4 landers with a supporting communications orbiter that may carry some instrumentation. The landers are likely to touch down in low latitudes and will probably be configured to optimize seismological objectives. We propose to augment the InterMarsNet meteorological objectives by flying an additional 10-15 "MicroMet" landers equipped to measure surface pressure and nothing else. Surface pressure is the most fundamental meteorological parameter and it is the easiest to measure. The sensors are light, operate with minimal power, and do not require orientation or deployment. Consequently the landers can be very small (< 10 kg) and 10-15 of them can be delivered by a Med-lite launcher. This would enable global network science for meteorology and, when combined wAh the more sophisticated measurements from the InterMarsNet landers and the simultaneous temperature and dust profiling measurements from an atmospheric sounder aboard the orbiter, it would enable us to reconstruct global scale circulation patterns.

Haberle, Robert M.↗

DOE OSTI2015

Electron tomography of (In,Ga)N insertions in GaN nanocolumns grown on semi-polar (112{sup -}2) GaN templates

We present results of scanning transmission electron tomography on GaN/(In,Ga)N/GaN nanocolumns (NCs) that grew uniformly inclined towards the patterned, semi-polar GaN(112{sup -}2) substrate surface by molecular beam epitaxy. For the practical realization of the tomographic experiment, the nanocolumn axis has been aligned parallel to the rotation axis of the electron microscope goniometer. The tomographic reconstruction allows for the determination of the three-dimensional indium distribution inside the nanocolumns. This distribution is strongly interrelated with the nanocolumn morphology and faceting. The (In,Ga)N layer thickness and the indium concentration differ between crystallographically equivalent and non-equivalent facets. The largest thickness and the highest indium concentration are found at the nanocolumn apex parallel to the basal planes.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Pore structure refinement of cement paste incorporating nanosilica: Study with dual beam scanning electron microscopy/focused ion beam (SEM/FIB)

Highlights: • The modifying effects of nanosilica on pore structure of cement-based composites are investigated. • Dual beam SEM/FIB is implemented to create the 3D pore structure model and calculate porosity and pore size distribution. • The porosity and pore diameter are found to decrease with the inclusion of nanosilica. - Abstract: Pozzolanic materials, micro- and nano-, have been found to improve the durability properties of cement-based materials by refining their pore structure. As a relatively newer material, the modifying effects of nanosilica on pore structure are still inconclusive in the literature. In this study, this was characterized by implementing dual beam SEM/FIB, which can generate 3D models of porous materials for quantitative analysis. The sample is milled by focused ion beam layer-by-layer, and each surface layer is 2D imaged via scanning electron microscopy. Three types of pores – large capillary pore, medium capillary pore and gel pore – can be observed. A 3D pore structure model is then reconstructed from 1000 of these 2D images, from which porosity and pore size distribution can be calculated. Cement pastes incorporating nanosilica and silica fume were compared. The porosity and pore diameter were found to decrease with the inclusion of nanosilica. Furthermore, reduction in capillary pores and subsequent increase in gel pores were also observed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy

Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.

25 ENERGY STORAGE↗

DOE OSTI2025

Investigating the Global Biogeophysical Impact of Area and Mass Based Wood Harvest in a Vegetation Demography Model

Wood harvesting alters land surface properties and energy redistribution, but there is a lack of studies estimating these changes on a global scale. We coupled a vegetation demographic model, the Functionally Assembled Terrestrial Ecosystem Simulator, with the E3SM land model to perform offline model simulation to investigate the land biogeophysical responses, including canopy coverage, leaf area index, albedo, surface roughness length, and energy fluxes, to historical wood harvest on the global scale. In this study, we found 50% less harvested carbon (C) when choosing the area-based harvest rate as driving data that has not been spatially harmonized, compared to reharmonized mass-based harvesting. By considering the uncertainty from reconstruction of historical wood harvest time series and the choice of wood harvest approach in the model, continuous wood harvest (1850–2015) results in 5%–10% of canopy coverage loss, contributing 0.5%–1% increase of albedo over disturbed land, which is much stronger than a non-demographic land surface model. Changes in energy flux from the wood harvest are negligible (<1%), but the responses of land surface properties vary (up to 30%) due to differences in model structure between the single canopy, sun-shade leaf model and vegetation demographic model.

Shu, Shijie [Lawrence Berkeley National Laboratory↗

DOE OSTI2014

A reduced-order modeling approach to represent subgrid-scale hydrological dynamics for land-surface simulations: application in a polygonal tundra landscape

Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO 2 , CH 4 ) exchanges with the atmosphere range from the molecular scale (pore-scale O 2 consumption) to tens of kilometers (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a reduced-order modeling (ROM) technique known as "proper orthogonal decomposition mapping method" that reconstructs temporally resolved fine-resolution solutions based on coarse-resolution solutions. We developed four different methods and applied them to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface–subsurface isothermal simulations were performed for summer months (June–September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998–2000) to build ROMs of the 4-D soil moisture field for the study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 10 3 ) with very small relative approximation error (< 0.1%) for 2 validation years not used in training the ROM. We also demonstrate that our approach: (1) efficiently corrects for coarse-resolution model bias and (2) can be used for polygonal tundra sites not included in the training data set with relatively good accuracy (< 1.7% relative error), thereby allowing for the possibility of applying these ROMs across a much larger landscape. By coupling the ROMs constructed at different scales together hierarchically, this method has the potential to efficiently increase the resolution of land models for coupled climate simulations to spatial scales consistent with mechanistic physical process representation.

Pau, G. S. H.↗

DOE OSTI2016

Three-dimensional FIB/EBSD characterization of irradiated HfAl{sub 3}-Al composite

A thermal neutron-absorbing composite comprised of 28.4 vol.% HfAl{sub 3} intermetallic particles in an Al matrix, developed for use in a conduction-cooled thermal neutron filter, will enable fast flux irradiation of materials and fuels in an existing pressurized water test reactor. In this paper, an EBSD-FIB characterization approach is used to observe the microstructural changes of the HfAl{sub 3}-Al composite in response to simulated long-term neutron irradiation. Using a focused ion beam (FIB), the sample was fabricated to 25 μm x 25 μm x 20 μm and mounted on a transmission electron microscopy (TEM) grid. A series of operations were carried out repeatedly on the sample's top surface to prepare it for scanning electron microscopy (SEM). First, a ∼ 100-nm layer was removed by high voltage FIB milling. Then, several cleaning passes were performed on the newly exposed surface using low voltage FIB milling to improve the SEM image quality. The surface was then scanned by Electron Backscattering Diffraction (EBSD) to obtain a two-dimensional image. After 50 to 100 two-dimensional images were collected, the images were stacked to reconstruct a three-dimensional model using DREAM.3D software. Two such reconstructed three dimensional models were obtained from samples of the original and post-irradiation HfAl{sub 3}-Al composite, from which the most significant microstructural change caused by neutron irradiation appears to be the size reduction of both HfAl{sub 3} and Al grains. Possible causes include thermal expansion and related thermal strain from thermal neutron capture. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Towards bulk metric reconstruction from extremal area variations

The Ryu–Takayanagi and Hubeny–Rangamani–Takayanagi formulae suggest that bulk geometry emerges from the entanglement structure of the boundary theory. Using these formulae, we build on a result of Alexakis, Balehowsky, and Nachman to show that in four bulk dimensions, the entanglement entropies of boundary regions of disk topology uniquely fix the bulk metric in any region foliated by the corresponding HRT surfaces. More generally, for a bulk of any dimension , knowledge of the (variations of the) areas of two-dimensional boundary-anchored extremal surfaces of disk topology uniquely fixes the bulk metric wherever these surfaces reach. This result is covariant and not reliant on any symmetry assumptions; its applicability thus includes regions of strong dynamical gravity such as the early-time interior of black holes formed from collapse. While we only show uniqueness of the metric, the approach we present provides a clear path towards an explicit spacetime metric reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Stochastic 3D reconstruction of cracked polycrystalline NMC particles using 2D SEM data

Li-ion battery performance is strongly influenced by the 3D microstructure of its cathode particles. Cracks within these particles develop during calendaring and cycling, reducing connectivity but increasing reactive surface, making their impact on battery performance complex. Understanding these contradictory effects requires a quantitative link between particle morphology and battery performance. However, informative 3D imaging techniques are time-consuming, costly and rarely available, such that analyses often have to rely on 2D image data. This paper presents a novel stereological approach for generating virtual 3D cathode particles exhibiting crack networks that are statistically equivalent to those observed in 2D sections of experimentally measured particles. Consequently, 2D image data suffices for deriving a full 3D characterization of cracked cathodes particles. Such virtually generated 3D particles could serve as geometry input for spatially resolved electro-chemo-mechanical simulations to enhance our understanding of structure-property relationships of cathodes in Li-ion batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Microstructural Characterization of Nb$_3$Sn Thin Films Using FIB Tomography

The accelerating gradient of N b3Sn superconducting radiofrequency (SRF) cavities is currently limited, and the underlying cause remains an open question in the field. One leading hypothesis attributes this limitation to the presence of tin-deficient regions within the N b3Sn coating, which can suppress the superheating field. Due to the relatively large coherence length of N b3Sn, defects near the surface may significantly interact with the RF field. However, these subsurface defects have proven difficult to characterize. This research aims to investigate the structure and distribution of subsurface Sn deficient regions to better understand their influence on cavity performance. We employ focused ion beam (FIB) tomography to analyze the subsurface microstructure of N b3Sn thin films. This technique enables threedimensional reconstruction of both the tin distribution and the grain structure within the film. By correlating Sn content with grain structure, we find that Sn deficient regions are more prevalent that previously thought. However, the Sn deficient regions are consistently located below the surface of the film where RF fields are strongly attenuated by supercurrent screening and are likely not a limiting factor for cavity performance

Viklund, Eric [Fermilab]↗

DOE OSTI2013

ON THE EFFECTS OF THE EVOLUTION OF MICROBIAL MATS AND LAND PLANTS ON THE EARTH AS A PLANET. PHOTOMETRIC AND SPECTROSCOPIC LIGHT CURVES OF PALEO-EARTHS

Understanding the spectral and photometric variability of the Earth and the rest of the solar system planets has become of utmost importance for the future characterization of rocky exoplanets. As this is not only interesting at present times but also along the planetary evolution, we studied the effect that the evolution of microbial mats and plants over land has had on the way our planet looks from afar. As life evolved, continental surfaces changed gradually and non-uniformly from deserts through microbial mats to land plants, modifying the reflective properties of the ground and most likely the distribution of moisture and cloudiness. Here, we used a radiative transfer model of the Earth, together with geological paleo-records of the continental distribution and a reconstructed cloud distribution, to simulate the visible and near-IR radiation reflected by our planet as a function of Earth's rotation. We found that the evolution from deserts to microbial mats and to land plants produces detectable changes in the globally averaged Earth's reflectance. The variability of each surface type is located in different bands and can induce reflectance changes of up to 40% in period of hours. We conclude that by using photometric observations of an Earth-like planet at different photometric bands it would be possible to discriminate between different surface types. While recent literature proposes the red-edge feature of vegetation near 0.7 {mu}m as a signature for land plants, observations in near-IR bands can be equally or even better suited for this purpose.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Monolayer TiS 2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control

Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo-)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium deposition in the presence of a mild, organic, non-oxidizing sulfur source is presented. High-resolution scanning tunneling microscopy (STM) is used to gain atomic-level insights into the TiS 2 nanosheet morphology. In contrast to the literature, this protocol gains mostly hexagonal and truncated triangular nanosheets with an increased edge contrast in STM, analog to metallic edge states in MoS 2 . Synchrotron-based photoelectron spectroscopy allows insights into compositional details, specifically to distinguish different S sites on the TiS 2 sheets and other S species on the sample. Further, a minimum size is identified (9 S atoms side length), which underlines the importance of moiré reconstructions for stress relief. The TiS 2 sheets coexist with [Au]Ti 1 S 3 clusters, in which a single gold atom is alloyed into the surface and capped by three S atoms. Together with the finding of a critical sheet size, this points toward on-surface Ostwald ripening as a relevant process in the sheet formation. Ab-initio calculations (density functional theory) underscore that the chemical potential of S is an essential descriptor to maintain shape control.

2D nanomaterials↗