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At least 73 records · Page 4

Sculpting 2D Crystals via Membrane Contractions before and during Solidification

When phospholipids crystallize within the otherwise fluid membranes of giant unilamellar vesicles, the resulting molecularly thin “2D” solids exhibit great variety in their morphology evolution. For example, within membranes containing moderate amounts of the crystallizing component, crystals grow with a fixed morphology depending on vesicle size. Conversely for membranes containing large amounts of the crystallizing species, we find small compact crystals on vesicles of all sizes. However, on large vesicles, growing crystals sprout flower petals that lengthen progressively. These behaviors result from two combined mechanisms: first, like other 2D solids, the shear rigidity of phospholipid crystals renders them intolerant to morphologies with nonzero Gaussian curvature. As a result and especially at elevated membrane tension, the cost of bending elasticity is reduced at the expense of line energy by the formation of flowers as opposed to compact crystals. Second, the composition-dependent tension rise during cooling relaxes via water permeation of the membrane with a time constant scaling as R2. The amount of crystal formed for a small decrease in temperature determines this composition-dependent increase in stress from thermal contractions versus solidification. Surface Evolver computations were motivated using the predicted tension evolution to develop a processing space that maps to experimental observations for initial and growing crystal morphology. Important variable groups are identified, including a scaled ratio of bending to line energy, a vesicle-size-independent group for membrane contractions, and a time constant for stress relaxation. Though processing stresses ultimately relax, the crystal morphology persists well beyond the processing window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermodynamic and Kinetic Roles of H2 in Structure Evolution of Urchin-like Co: A density functional theory study

Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal nanocrystals. In present work, the thermodynamic and kinetic roles of H2 molecule played on the morphology of Co nanocrystal were systematically studied based on density functional theory (DFT). The Gibbs surface free energies (?) of Co(100), Co(110) and Co(111) under different hydrogen surface coverages were investigated by ab initio thermodynamics, based on which i) the phase diagrams of stable H coverage on each plane were obtained; ii) the morphology evolutions of the Co nanocrystals with various surface hydrogen coverages were further predicted by Wulff construction. It was revealed that addition of H2 could change the facet stability generating diverse morphological Co nucleus. The kinetic role of H2 was further explored by DFT during adatom Co surface diffusions under different H coverages (?H), which suggested that except for Co(100) at ?H of 0.56 ML, the surface H would hinder Co surface diffusions. The projected density of state (PDOS) gave a deeper insight that the electronic structures of the Co adatom could be alerted by addition of the surface H, which thereby affected its surface diffusion ability. X. Wang, N. Liu, Q. Zhang, X. Liang, and B. Chen were financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). D. Mei was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the facility user proposal grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Nanocrystal Co, Surface free energy, Surface diffu↗

Mechanisms of ion irradiation induced ordering in amorphous TiO 2 nanotubes: Effects of ion mass and energy

Here, amorphous TiO 2 nanotubes were irradiated in-situ in a transmission electron microscope (TEM) with Kr + ions at energies of 46 keV, 150 keV, and 1 MeV and with 46 keV Xe + ions, to investigate the structural and morphological evolution of the nanotubes under irradiation. At all irradiation conditions, amorphous TiO 2 nanotubes exhibited significant morphological instability, and tended to undergo volumetric swelling with increasing ion counts, often until collapse of the original nanotube structure. Molecular dynamics (MD) simulations confirmed that irradiation-induced defects can explain the observed swelling. Structurally, nanotubes remain amorphous following all Kr + irradiation conditions, but irradiation with 46 keV Xe + leads to the formation of anatase nanocrystallites. Importantly, through systematically varying ion energy and ion species, we try to elucidate the influence of nuclear and electronic stopping power on ion irradiation induced changes. By contextualizing these results within the existing literature, we propose that the observed changes in TiO 2 nanotube morphology and structure could be due to a competition between two mechanisms: (1) disorder-induced swelling and (2) irradiation-induced amorphous-to-crystalline transformation.

36 MATERIALS SCIENCE↗

A Cast Net Thrown onto an Interface: Wrapping 3D Objects with an Interfacially Jammed Amphiphilic Sheet

Wrapping a 3D object with a 2D sheet is not uncommon, but the wrapping behavior becomes complex and interesting when the sheet is bestowed with strong interfacial activities. Amphiphilic lignin macromolecules, isolated from biomass, form a scalable thin surfactant sheet at an oil/water interface through the interfacial jamming process. The process marks three distinct stages of interfacial behavior: a) diffusive assembly, b) viscous assembly with retarded mobility, and c) flexible yet irreversibly jammed rigid sheets. The surfactant sheet wraps, traps, and promptly stabilizes both oil and water droplets in nonequilibrium morphologies upon environmental stimulus. Finally, beyond preserving exotic morphologies, the highly interfacially active surfactant sheet also participates in morphology evolution by creating a vanishing interfacial tension and driving interfacial instability around the wrapped content, leading to novel morphologies as well as many potential applications.

36 MATERIALS SCIENCE↗

Hierarchically structured metal carbides as conductive fillers in thermo-responsive polymer nanocomposites for battery safety

Integrating thermo-responsive polymer switching materials (TRPS) into lithium-ion batteries (LIBs) has been recognized as one of the most effective strategies to prevent thermal runaway under various abuse scenarios. However, the current methods to obtain TRPS cannot satisfy different practical applications. Herein, we develop a versatile strategy for the preparation of various metal carbides (e.g., tungsten carbide, molybdenum carbide) with controllable hierarchical structure that is featured with surface protrusion structure, which is critical for high conductivity and rapid thermal response. Systematic studies of the phase and morphology evolutions by advanced characterizations illustrate that the reducing agent and reduction rate are critical for developing the specific morphology. In conclusion, by using the above-mentioned carbides as the conductive fillers of TRPS, the resulting TRPS with a specially controlled shape exhibits over 5 order of conductivity improvement compared with common carbides with particulate morphology, in addition to reversible shutdown performance and effective thermal abuse protections toward safe LIB operation.

25 ENERGY STORAGE↗

On the relation of host properties and environment of AGN galaxies across the standard optical diagnostic diagram

ABSTRACT We study the host properties and environment of active galactic nuclei (AGNs) galaxies, taken from SDSS-DR12, across the [O iii]/H β versus [N ii]/H α diagnostic diagram. We select AGN subsamples defined as parallel and perpendicular to the star-forming locus on the BPT diagram based on the Kauffmann et al. and Schawinski et al. criteria. For parallel subsamples we find that AGN host properties exhibit a morphological evolution as they become more distant to the star-forming sequence. The local density environment shows a more evident morphology–density relationship for subsamples mainly formed by Composite and Spiral galaxies than those containing LINERs and Seyferts, where the AGN emission is the dominant source. We also analyse the properties of the five closest AGN neighbours observing no significant differences in the environment, although the AGN host properties of every subsample have noticeable variations. The AGNs belonging to perpendicular subsamples show clear differences on their host properties from left top to right bottom on the diagram. However, the analysis of the local density environment do not reflect strong dependency with the host AGN properties. This result is reinforced by the characteristics of the AGN neighbouring galaxies. These findings suggest that mixed AGN/star-forming galaxies present environmental features more similar to that of non-active galaxies. However, as AGNs at the centre of the more evolved galaxies become the dominant source, the environment tends to provide suitable conditions for the central black hole feeding with an increasing content of gas and likelihood of a higher merger rate.

79 ASTRONOMY AND ASTROPHYSICS↗

In situ ion irradiation of amorphous TiO 2 nanotubes

Understanding of structural and morphological evolution in nanomaterials is critical in tailoring their functionality for applications such as energy conversion and storage. Here, we examine irradiation effects on the morphology and structure of amorphous TiO 2 nanotubes in comparison with their crystalline counterpart, anatase TiO 2 nanotubes, using high-resolution transmission electron microscopy (TEM), in situ ion irradiation TEM, and molecular dynamics (MD) simulations. Anatase TiO 2 nanotubes exhibit morphological and structural stability under irradiation due to their high concentration of grain boundaries and surfaces as defect sinks. On the other hand, amorphous TiO 2 nanotubes undergo irradiation-induced crystallization, with some tubes remaining only partially crystallized. The partially crystalline tubes bend due to internal stresses associated with densification during crystallization as suggested by MD calculations. Furthermore, these results present a novel irradiation-based pathway for potentially tuning structure and morphology of energy storage materials.

36 MATERIALS SCIENCE↗

In situ Stress Monitoring Reveals Tension and Wrinkling Evolutions during Halide Perovskite Film Formation

Metal halide perovskites (MHPs) are promising candidates for next-generation thin film photovoltaics and high-performance tandems. Solution-processed MHP films are susceptible to residual stress that can induce undesirable surface wrinkles. However, the origins and evolution of stress during solution processing remain elusive. Here, in this work, we utilize multimodal in situ characterizations, including substrate curvature, reflectance, absorbance, and photoluminescence, to monitor stress and morphology evolution during MHP film formation. A film formation model emerges, consisting of a perovskite top crust on a semirigid sol with the ability to transfer mechanical forces. The phase transformation induces tension in the MHP crust, while shrinkage of the sol causes additional compression and surface wrinkles. Wrinkle-free films are formed through dynamically balancing forces between the crust and the sol. This study provides a powerful toolkit for the fast-growing area of stress engineering in MHP photovoltaics to achieve dynamic control of film stress and surface morphology.

36 MATERIALS SCIENCE↗

A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys

Porous metal structures produced by electrochemical dealloying have been extensively studied for use in various applications that require high surface areas. A new comprehensive multi-phase-field (MPF) model is proposed to study topological porous patterns formed by spontaneously etching a bulk binary alloy that involves electrochemical reactions, bulk and surface diffusion, ion transport, applied electrode potential, and charge conservation. The governing equations for the alloy-porous cluster-electrolyte system account for a generalized Butler-Volmer electrochemical reaction and are in accordance with the classical nucleation theory. Based on a quantitative examination of the effects of electrode potential and precursor composition, the simulation results reproduce typical phenomena including passive surface dealloying, active porosity evolution, critical potential, and characteristic length scale in two-dimension (2-D) and three-dimension (3-D). To consider more complicated dealloying systems, the evolutions of a bimodal porous metal structure, nanocomposite, and nested porous network with a structured hierarchy are investigated. Finally, the proposed model can be a useful tool for understanding and predicting the morphology evolution of diverse porous structures during electrochemical dealloying.

Hierarchical porous structure↗

Visualizing time-dependent microstructural and chemical evolution during molten salt corrosion of Ni-20Cr model alloy using correlative quasi in situ TEM and in situ synchrotron X-ray nano-tomography

In situ monitoring of corrosion processes is important to fundamentally understand the kinetics and evolution of materials in harsh environments. A quasi in situ transmission electron microscopy technique was utilized to study microstructural and chemical evolution of a Ni-20Cr disc sample 6 exposed to molten KCl-MgCl 2 salt for 60 s in consecutive 20 s iterations. In situ synchrotron X-ray nano-tomography was performed to characterize the morphological evolution of a Ni-20Cr microwire exposed to molten KCl-MgCl 2 . Here, both techniques captured key corrosion events and revealed mechanisms at different time and length scales, potentially bringing greater insights and 10 deeper understanding beyond conventional analysis.

36 MATERIALS SCIENCE↗

In Situ Microstructure Characterization of Potassium Di-Phosphate (KDP) Densification during Cold Sintering

In order for ceramic additive manufacturing (AM) to achieve its full potential, it is increasingly important to develop a more rigorous understanding of fundamental phenomena that govern the kinetics and thermodynamics of ceramic AM processes. In the case of additive build processes, such as direct ink write and ceramic extrusion, methods for densifying the resulting green-body product need to be considered to complement the efficiencies of ceramics AM, itself. One densification route, at least for monolithic components, built layer-by-layer, is offered by the recently developed cold sintering process, whereby high-density final product is achieved through addition of a small amount of liquid solvent and application of modest uniaxial compressive stress at relatively low temperature. In situ small-angle X-ray scattering methods and X-ray diffraction have been applied to characterize and quantify the pore morphology evolution during cold sintering for a model system: potassium di-phosphate, KH 2 PO 4 (KDP). It is shown that both temperature and applied stress affect the densification rate, but stress has a stronger effect on the evolving morphology. A regime with an approximate linear densification rate can be identified, yielding an effective densification activation energy of ≈90 kJ/mol.

36 MATERIALS SCIENCE↗

Developing Efficient Benzene Additives for 19.43% Efficiency of Organic Solar Cells by Crossbreeding Effect of Fluorination and Bromination

Employing volatile solid additives have emerged as a promising method to optimize the morphology and improve the performance of organic solar cells (OSCs). However, principles governing the efficient design of solid additives remain elusive. In this work, the programmed fluorination and/or bromination on benzene core to develop efficient additives for OSCs is reported. The programmed fluorination and/or bromination endow the five halogen benzene derivatives, 1,3,5-trifluorobenzene, hexafluorobenzene, 1,3,5-tribromo-2,4,6-trifluorobenzene (TFTB), 1,3,5-tribromobenzene, and hexabromobenzene, with different melting and boiling points, volatility, as well as interactions with the host blend. Studies indicate that the additives with extremely high and low volatility are almost powerless and even detrimental to the morphology evolution. Among them, the combination of fluorine and bromine atoms on TFTB not only enables the more appropriate m.p./b.p. and volatility, but also exerts stronger molecular interactions with the host blend, giving rise to higher ordered molecular packing and more favorable morphology. Importantly, TFTB exhibits good universality to optimize the performances of OSCs with high power conversion efficiencies (PCEs; over 18%) in a group of binary blend systems, and an impressive PCE of 19.43% in the ternary PBTz-F:PM6:L8-BO system.

36 MATERIALS SCIENCE↗

HPC for Optimizing Process Parameters to Control Material Evolution in Seamless Induction Hardening of Wind Turbine Main Shaft Bearings

Work proposed in this project focused on understanding the effect of martensitic transformation in the steel on the potential for cracking during seamless induction hardening (SIH) as a function of process conditions to allow the process to optimally scale up. Large-scale, three-dimensional phase-field simulations of martensitic transformation were performed using MEUMAPPS-SS (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid State) code developed at Oak Ridge National Laboratory. The simulations were guided by location-specific thermal history generated by experimental measurements of time-temperature history generated at The Timken Company. The simulations were able to capture the morphological evolution of the martensite variants in an Fe-1.0C-1.5Cr steel based on the Nishiyama-Wasserman (NW) orientation relationship. The simulations were also able to quantify the stress-state at the interface between impinging martensite variants. The simulations indicated that the magnitude of the various stress and strain components were dependent on the sizes of the impinging plates with a reduction in these quantities with reduced plate size in agreement with experimental findings. The results obtained from the simulations will be used to guide the optimization of the alloy thermal conditions to eliminate quench cracking during SIH of bearing steels.

99 GENERAL AND MISCELLANEOUS↗

HPC for optimizing process parameters to control material evolution in seamless induction hardening of wind turbine main shaft bearings

Work proposed in this project focused on understanding the effect of martensitic transformation in the steel on the potential for cracking during seamless induction hardening (SIH) as a function of process conditions to allow the process to optimally scale up. Large-scale, three-dimensional phase-field simulations of martensitic transformation were performed using MEUMAPPS-SS (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid State) code developed at Oak Ridge National Laboratory. The simulations were guided by location-specific thermal history generated by experimental measurements of time-temperature history generated at The Timken Company. The simulations were able to capture the morphological evolution of the martensite variants in an Fe-1.0C-1.5Cr steel based on the Nishiyama-Wasserman (NW) orientation relationship. The simulations were also able to quantify the stress-state at the interface between impinging martensite variants. The simulations indicated that the magnitude of the various stress and strain components were dependent on the sizes of the impinging plates with a reduction in these quantities with reduced plate size in agreement with experimental findings. The results obtained from the simulations will be used to guide the optimization of the alloy thermal conditions to eliminate quench cracking during SIH of bearing steels.

17 WIND ENERGY↗

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗

Crystallographic analysis of nano-tendril bundle vs fuzz growth on tungsten exposed to helicon wave-coupled helium plasma

The propensity for nano-tendril bundle (NTB) vs widespread nano-tendril growth (i.e., fuzz) on polycrystalline W under varying ion energy modulation conditions, from DC to peak-to-peak energy modulation of 42 eV at 13.56 MHz, is correlated with the crystal orientation of the underlying grains. Grains that are vicinal to crystal orientations with high surface diffusivity (e.g., {101} for a body centered cubic crystal structure) exhibit NTB growth at lower ion energy modulation amplitude than grains that are vicinal to low surface diffusivity orientations, such as {100}. Adatom mobility considerations are presented to describe the experimental observations. These results support that surface diffusion or W adatom mobility enhanced by ion bombardment plays a key role in the surface morphology evolution of W under He irradiation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Operando X-ray imaging reveals size-dependent evolution of cobalt oxide thermochemical material during thermal redox cycles

Multivalent metal oxides are promising thermochemical materials (TCMs) for energy storage and conversion owing to their high energy density, air compatibility, and high-temperature stability. Co 3 O 4 serves as a model system for examining particle-size- and structure-dependent redox behavior. While particle size and porosity are known to affect performance, their interplay and the kinetics of pore formation during cycling remain unclear. Here we show the chemical and 3D morphological evolution of Co 3 O 4 micro- and nanoparticles during redox cycles at 800–900 °C using thermal analysis, in-situ synchrotron transmission X-ray microscopy (TXM), and scanning electron microscopy. Thermal analysis shows that nanoparticles re-oxidize more rapidly than microparticles at 800 °C. In-situ nanotomography and chemical imaging reveals that nanoparticles undergo redox conversion without forming internal pores, whereas microparticles develop isolated porosity during reduction. These pores persist through re-oxidation, correlating to a lower conversion rate in subsequent cycles. Our results demonstrate distinct degradation kinetics in Co 3 O 4 micro- and nanoparticles, underscoring the critical role of particle size and porosity in redox performance and informing strategies to enhance the long-term efficiency of metal oxide TCMs.

25 ENERGY STORAGE↗

Heterogeneous Solid Electrolyte Interphase Interactions Dictate Interface Instability in Sodium Metal Electrodes

Sodium (Na) metal batteries have attracted recent attention due to their low cost and high abundance of Na. However, the advancement of Na metal batteries is impeded due to key challenges such as dendrite growth, solid electrolyte interphase (SEI) fracture, and low Coulombic efficiency. This study examines the coupled electro‐chemo‐mechanical interactions governing the electrodeposition stability and morphological evolution at the Na/electrolyte interface. The SEI heterogeneities influence transport and reaction kinetics leading to the formation of current and stress hotspots during Na plating. Further, it is demonstrated that the heterogeneity‐induced Na metal evolution and its influence on the stress distribution critically affect the mechanical overpotential, contributing to a faster SEI failure. The analysis reveals three distinct failure mechanisms—mechanical, transport, and kinetic—that govern the onset of instabilities at the interface. Finally, a comprehensive comparative study of SEI failure in Na and lithium (Li) metal anodes illustrates that the electrochemical and mechanical characteristics of the SEI are crucial in tailoring the anode morphology and interface stability. This work delineates mechanistic stability regimes cognizant of the SEI attributes and underlying failure modes and offers important guidelines for the design of artificial SEI layers for stable Na metal electrodes.

25 ENERGY STORAGE↗