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NASA NTRS1997

Unsteady Crystal Growth Due to Step-Bunch Cascading

Based on our experimental findings of growth rate fluctuations during the crystallization of the protein lysozym, we have developed a numerical model that combines diffusion in the bulk of a solution with diffusive transport to microscopic growth steps that propagate on a finite crystal facet. Nonlinearities in layer growth kinetics arising from step interaction by bulk and surface diffusion, and from step generation by surface nucleation, are taken into account. On evaluation of the model with properties characteristic for the solute transport, and the generation and propagation of steps in the lysozyme system, growth rate fluctuations of the same magnitude and characteristic time, as in the experiments, are obtained. The fluctuation time scale is large compared to that of step generation. Variations of the governing parameters of the model reveal that both the nonlinearity in step kinetics and mixed transport-kinetics control of the crystallization process are necessary conditions for the fluctuations. On a microscopic scale, the fluctuations are associated with a morphological instability of the vicinal face, in which a step bunch triggers a cascade of new step bunches through the microscopic interfacial supersaturation distribution.

Vekilov, Peter G.↗

NASA NTRS1991

The effect of copper, chromium, and zirconium on the microstructure and mechanical properties of Al-Zn-Mg-Cu alloys

The present study evaluates the effect of the systematic variation of copper, chromium, and zirconium contents on the microstructure and mechanical properties of a 7000-type aluminum alloy. Fracture toughness and tensile properties are evaluated for each alloy in both the peak aging, T8, and the overaging, T73, conditions. Results show that dimpled rupture essentially characterize the fracture process in these alloys. In the T8 condition, a significant loss of toughness is observed for alloys containing 2.5 pct Cu due to the increase in the quantity of Al-Cu-Mg-rich S-phase particles. An examination of T8 alloys at constant Cu levels shows that Zr-bearing alloys exhibit higher strength and toughness than the Cr-bearing alloys. In the T73 condition, Cr-bearing alloys are inherently tougher than Zr-bearing alloys. A void nucleation and growth mechanism accounts for the loss of toughness in these alloys with increasing copper content.

Wagner, John A.↗

NASA NTRS1997

The Life Cycle of Stratospheric Aerosol Particles

This paper describes the life cycle of the background (nonvolcanic) stratospheric sulfate aerosol. The authors assume the particles are formed by homogeneous nucleation near the tropical tropopause and are carried aloft into the stratosphere. The particles remain in the Tropics for most of their life, and during this period of time a size distribution is developed by a combination of coagulation, growth by heteromolecular condensation, and mixing with air parcels containing preexisting sulfate particles. The aerosol eventually migrates to higher latitudes and descends across isentropic surfaces to the lower stratosphere. The aerosol is removed from the stratosphere primarily at mid- and high latitudes through various processes, mainly by isentropic transport across the tropopause from the stratosphere into the troposphere.

Hamill, Patrick↗

NASA NTRS2018

Sedimentation Efficiency of Condensation Clouds in Substellar Atmospheres

Condensation clouds in substellar atmospheres have been widely inferred from spectra and photometric variability. Up until now, their horizontally averaged vertical distribution and mean particle size have been largely characterized using models, one of which is the eddy diffusion-sedimentation model from Ackerman and Marley that relies on a sedimentation efficiency parameter, f(sub sed), to determine the vertical extent of clouds in the atmosphere. However, the physical processes controlling the vertical structure of clouds in substellar atmospheres are not well understood. In this work, we derive trends in f(sub sed) across a large range of eddy diffusivities (K (sub zz) ), gravities, material properties, and cloud formation pathways by fitting cloud distributions calculated by a more detailed cloud microphysics model. We find that f(sub sed) is dependent on K (sub zz), but not gravity, when K (sub zz) is held constant. f(sub sed) is most sensitive to the nucleation rate of cloud particles, as determined by material properties like surface energy and molecular weight. High surface energy materials form fewer, larger cloud particles, leading to large f(sub sed) (>1), and vice versa for materials with low surface energy. For cloud formation via heterogeneous nucleation, f(sub sed) is sensitive to the condensation nuclei flux and radius, connecting cloud formation in substellar atmospheres to the objects' formation environments and other atmospheric aerosols. These insights could lead to improved cloud models that help us better understand substellar atmospheres. For example, we demonstrate that f(sub sed) could increase with increasing cloud base depth in an atmosphere, shedding light on the nature of the brown dwarf L/T transition.

brown dwarfs; planets and satellites: atmospheres↗

NASA NTRS1990

Temperature conditions for chondrule formation

An attempt is made to constrain the chondrule-forming process from dynamic crystallization experiments on chondrule analogs and from correlations between texture and bulk composition in natural chondrules. Liquidus temperatures for chondrules from unequilibrated chondrites are calculated using Herzberg's (1979) method. The paper then infers whether each chondrule formed above, at, or below its liquidus based on textures produced in experiments. A range of temperatures to which chondrules may have been initially heated is then derived from the texture-composition-temperature relationships. Finally, the role of dust seeding, or external heterogeneous nucleation, in producing chondrule textures is examined.

Hewins, Roger H.↗

NASA NTRS1991

Containerless processing and rapid solidification of Nb-Si alloys of hypereutectic composition

A combination of bulk undercooling in an electromagnetic levitation apparatus and splat quenching between two copper plates is used to process Nb-Si alloys in order to maximize rapid solidification conditions and minimize the effects of recalescence, with emphasis on the solidification of characteristics of alloys in the 21 to 27 at. pct Si range of composition. SEM and TEM as well as X-ray diffraction are used to characterize the microstructures of the processed samples. In the range of compositions studied, the splat-quenched drops always formed the tetragonal Nb3Si phase directly from the liquid. Drops solidified in the coil were characterized by the presence of the primary intermetallic Nb5Si3 and the absence of both peritectic Nb3Si and the equilibrium eutectic. In these cases, a metastable alpha-Nb + beta-Nb5Si3 eutectic formed. The results are discussed in terms of possible metastable configurations of the Nb-Si phase diagram as well as concepts of nucleation and growth kinetics applied to the Nb3Si and Nb5Si3 intermetallics.

Hofmeister, W. H.↗

DOE OSTI2023

Coordination Chemistry as a Universal Strategy for a Controlled Perovskite Crystallization

The most efficient and stable perovskite solar cells (PSCs) are made from complex mixture of precursors, which are practically always dissolved in combinations of the volatile (and toxic) N, N-Dimethylformamide (DMF), and the non-volatile (and green) dimethyl sulfoxide (DMSO) solvents. Typically, to then form a thin film, an extreme oversaturation of the perovskite precursor is initiated to trigger nucleation sites, e.g. by vacuum, an airstream or a so-called antisolvent. Unfortunately, most such oversaturation triggers do not expel the lingering (and highly coordinating) DMSO, which is highly coordinating, from the thin films; this detrimentally affects long-term stability. Here, for the first time, we introduce (the green) dimethyl sulfide (DMS) as a novel nucleation trigger for perovskite films combining, uniquely, high coordination and high vapor pressure. More precisely, DMS coordinates more strongly than all currently used solvents, hence replacing them, including DMSO, effectively during film formation. Crucially, DMS also has among the highest vapor pressures reported in literature, thus effectively leaving the thin film shortly after formation. This gives DMS a universal scope: DMS replaces other solvents by coordinating more strongly and removes itself once the film formation is finished. To demonstrate this novel coordination chemistry approach, we process MAPbI 3 PSCs, typically dissolved in hard-to-remove (and green) DMSO achieving 21.6% efficiency, among the highest reported efficiencies for this system. To confirm the universality of our strategy, we tested DMS for FAPbI 3 as another composition, which showed higher efficiency of 23.5% compared to 20.9% for fabricated device with CB. Finally, this work provides a universal strategy to control perovskite crystallization using coordination chemistry heralding the revival of perovskite compositions with pure DMSO, such as MAPbI 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2024

In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides

Abstract Calcination is a solid‐state synthesis process widely deployed in battery cathode manufacturing. However, its inherent complexity associated with elusive intermediates hinders the predictive synthesis of high‐performance cathode materials. Here, correlative in situ X‐ray absorption/scattering spectroscopy is used to investigate the calcination of nickel‐based cathodes, focusing specifically on the archetypal LiNiO 2 from Ni(OH) 2 . Combining in situ observation with data‐driven analysis reveals concurrent lithiation and dehydration of Ni(OH) 2 and consequently, the low‐temperature crystallization of layered LiNiO 2 alongside lithiated rocksalts. Following early nucleation, LiNiO 2 undergoes sluggish crystallization and structural ordering while depleting rocksalts; ultimately, it turns into a structurally‐ordered layered phase upon full lithiation but remains small in size. Subsequent high‐temperature sintering induces rapid crystal growth, accompanied by undesired delithiation and structural degradation. These observations are further corroborated by mesoscale modeling, emphasizing that, even though calcination is thermally driven and favors transformation towards thermodynamically equilibrium phases, the actual phase propagation and crystallization can be kinetically tuned via lithiation, providing freedom for structural and morphological control during cathode calcination.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The microstructure of a selective laser melting (SLM)-fabricated NiTi shape memory alloy with superior tensile property and shape memory recoverability

A selective laser melting (SLM)-fabricated NiTi with superior tensile property and shape memory recoverability was obtained by using a unique stripe rotation scanning strategy. Here, the alloy characteristics, formation mechanisms and evolution in terms of twins, dislocations and precipitations of the alloy were systematically studied. Compared to the conventional smelting-followed-by-machining, the SLM fabrication process involves rapid solidification and repeated heating, which confer distinctive characteristics to the microstructures of SLM-fabricated NiTi alloys. Rapid solidification promotes the formation of a supersaturation solid solution matrix containing a high concentration vacancies, which in turn aggregate to generate a high density of dislocations. During subsequent repeated heating stages, these dislocations occur thermal motion along three directions of <001 > , <111> and <110 >, leading to the formation of thermal kinks, helical dislocations and wave morphology. Simultaneously, precipitated particles Ti 3 Ni 4 repeatedly nucleate and heterogeneous grow with the movement of dislocation. Such precipitation behavior, termed repeated precipitation, has not been previously reported in the conventional NiTi alloys, suggesting that it could be a unique characteristic of such alloy. After martensitic transformation, only two twins, {1 1¯ 1} type I twin and compound twin, are detected. The twinning lamellae of these two twins, where precipitation and dislocation pile-ups exist, often have uneven thickness and chaotic arrangement. Besides, the unique self-accommodated microstructures, such as secondary {1 1¯ 1} type I twin and compound twin with “herring-bone’’ lamellae, which often appear in the deformed or nanocrystalline NiTi, can also be observed. These unique microstructures may confer the distinctive properties to the SLM-fabricated NiTi.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Troilite formation kinetics and growth mechanism in the solar nebula

Troilite formation via the reaction Fe(s) + H2S(g) + H2(g) is the major mechanism for S retention in grains in the solar nebula. Thermodynamic calculations predict that troilite condenses from a solar composition gas. We present experimental results on the kinetics and growth of troilite crystals on Fe metal at temperature (450-650 C) and composition (50-1000 ppm H2S in H2) conditions similar to those in the solar nebula. The fraction of Fe reacted (based on gravimetric data) is plotted at 450, 505, 575, and 650 C. The thickness change of unreacted iron (measured by optical microscopy) is plotted at 575 and 650 C vs. time. the weight change per unit area varies as the square root of time at the lower temperatures and varies linearly with time at the highest temperature. The growth behavior along the lower isotherms is due to diffusion. This behavior suggests sulfide diffusion to the metal-sulfide interface and suggests Fe(2+) diffusion to the sulfide-gas interface. The reaction along the highest isotherm appears to be interface controlled. The formation of troilite crystals is a rapid process forming measurable layers in a few hours. The crystalgrowth is complicated. Initially there are intergrowths of troilite into the pure Fe metal. As the reaction progresses two distinct layers of troilite crystals form. One is in contact with the Fe metal and consists of small randomly oriented crystals with pore space between them. The outermost layer contains large crystals that are all oriented in the same direction. The intergrowth layer is much smaller at 650 C than at 575 C. This suggest that FeS nucleation is inhibited at the higher temperature, accounting for the initially slower reaction rate. Once nucleated, the reaction kinetics are apparently controlled by the growth of the crystals at the interface.

Lauretta, D. S.↗

NASA NTRS2002

The Kinetics of Crystallization of Colloids and Proteins: A Light Scattering Study

Hard-sphere colloidal systems serve as model systems for aggregation, nucleation, crystallization and gelation as well as interesting systems in their own right. Similar colloidal systems have important technological uses such as paints and pharmaceuticals. There is a strong current interest in using colloidal systems to form photonic crystals. A number of colloidal experiments have flown on the space shuttle and a suite of experiments is currently active on the ISS A major scientific thrust of NASA's microgravity research is the crystallization of proteins for structural determination. The crystallization of proteins is a complicated process that requires a great deal of trial and error experimentation. In spite of a great deal of work, "better" protein crystals cannot always be grown in microgravity and conditions for crystallization are not well understood. Crystallization of colloidal systems interacting as hard spheres and with an attractive potential induced by entropic forces have been studied in a series of static light scattering experiments. Additionally, aggregation of a protein as a function of pH has been studied using dynamic light scattering.

Jim McClymer↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Chondrules: The Never-Ending Story

The session "Chondrules: The Never-Ending Story" included the following reports:Dust Size Distribution in Solar Nebula Inferred from Shock-Wave Heating Model for Chondrule Formation; Collisional Destruction of Chondrules in Shock Waves and Inferred Dust to Gas Mass Ratio; Evaporation and Accompanying Isotopic Fractionation of Sulfur from Fe-S Melt During Shock Wave Heating ; Evaporation During Chondrule Formation, Recondensation as Fine Particles, and the Condensation of S and Other Volatile Elements; Fe Isotopes and the Formation of Chondrules; Pristine and Processed Metal in CR Chondrites: Condensation in the Solar Nebula and Partial Reequilibration During Chondrule Formation; Variation of the Condensation Path of Supercooled Silicate Melt; Volatile and Moderately Volatile Trace Element Composition of Chondrules and Matrix from CM Chondrites: Implications for Chondrule Formation; Opaque Mineral Assemblages at Chondrule Boundaries in the Vigarano CV Chondrite: Evidence for Gas-Solid Reactions Following Chondrule Formation; Forsterite and Olivine in Sahara-97210 (LL3.2) and Chainpur (LL3.4) Chondrules: Compositional Evolution and the Influence of Melting; The Vaguries of Pyroxene Nucleation and the Resulting Chondrule Textures; Contemporaneous Formation of Chondrules in the Al-26-Mg-26 System for Ordinary and CO Chondrites; and Al-Mg Isotopic Systematics in Ferromagnesian Chondrules from the Unequilibrated Ordinary Chondrite.

Source record↗

NASA NTRS2012

Electrochemical Ultracapacitors Using Graphitic Nanostacks

Electrochemical ultracapacitors (ECs) have been developed using graphitic nanostacks as the electrode material. The advantages of this technology will be the reduction of device size due to superior power densities and relative powers compared to traditional activated carbon electrodes. External testing showed that these materials display reduced discharge response times compared to state-of-the-art materials. Such applications are advantageous for pulsed power applications such as burst communications (satellites, cell phones), electromechanical actuators, and battery load leveling in electric vehicles. These carbon nanostructures are highly conductive and offer an ordered mesopore network. These attributes will provide more complete electrolyte wetting, and faster release of stored charge compared to activated carbon. Electrochemical capacitor (EC) electrode materials were developed using commercially available nanomaterials and modifying them to exploit their energy storage properties. These materials would be an improvement over current ECs that employ activated carbon as the electrode material. Commercially available graphite nanofibers (GNFs) are used as precursor materials for the synthesis of graphitic nanostacks (GNSs). These materials offer much greater surface area than graphite flakes. Additionally, these materials offer a superior electrical conductivity and a greater average pore size compared to activated carbon electrodes. The state of the art in EC development uses activated carbon (AC) as the electrode material. AC has a high surface area, but its small average pore size inhibits electrolyte ingress/egress. Additionally, AC has a higher resistivity, which generates parasitic heating in high-power applications. This work focuses on fabricating EC from carbon that has a very different structure by increasing the surface area of the GNF by intercalation or exfoliation of the graphitic basal planes. Additionally, various functionalities to the GNS surface will be added that can exhibit pseudocapacitance. This pseudocapacitance exhibits faradaic (charge transfer) properties that can further increase the overall relative and volumetric capacitance of the material. A process is also proposed to use GNF as a precursor material to fabricate GNS that will be used as EC electrodes. This results in much better electrical conductivity than activated carbon. This is advantageous for high-pulsed-power applications to reduce parasitic heating. Larger average pore size allows more complete electrolyte wetting (faster charge transfer kinetics). These properties contribute to a lowered equivalent series resistance (ESR), increased specific power, shorter charging times, and decreased parasitic heating. The high density of basal plane edges provides nucleation sites for activation (addition of hydrophilic functional groups) that facilitate electrolyte wetting, and will contribute to pseudocapacitance.

Marotta, Christopher↗

DOE OSTI2026

Mechanism of H 2 plasma-enabled reduction of hematite thin films

Hydrogen plasma is gaining significant interest as a promising pathway for direct iron ore reduction and for lowering process temperatures but the reduction mechanism remains poorly understood. In this work we analyzed the plasma and thermal reduction of thin-film hematite (Fe 2 O 3 ) at temperatures below 340 °C using X-ray diffraction and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Plasma reduced the incubation period by an order of magnitude and increased the reduction rate by a factor of 2.6 compared to thermal reduction. Plasma-produced H-atoms facilitate the formation of numerous iron nucleation sites, bypassing the energetically unfavorable dissociative adsorption of H 2 on iron oxide. These iron nuclei can autocatalyze the reduction of the surrounding hematite via a hydrogen spillover mechanism. Our results demonstrate that plasma-derived H-atoms primarily impact the initial nucleation-limited stage. These new insights provide a mechanistic framework that can aid the implementation and optimization of hydrogen plasma-assisted iron oxide reduction at reduced temperatures.

08 HYDROGEN↗

DOE OSTI2025

Weak influence of anthropogenic emissions on aerosol, cloud, and rain in the wet season of the Amazon rainforest

Anthropogenic emissions have been shown to affect new particle formation, aerosol concentrations, and clouds. Such effects vary with region, environmental conditions, and cloud types. In the wet season of Amazonia, anthropogenic emissions emitted from Manaus, Brazil, can significantly increase the cloud condensation nuclei (CCN) concentrations compared to the background of mainly natural aerosols. However, the regional response of cloud and rain to anthropogenic emissions in Amazonia remains very uncertain. Here, we aim to quantify how aerosol concentration, cloud, and rain respond to changes in anthropogenic emissions through parameterized new particle formation and primary aerosol emission in the Manaus region and to understand the underlying mechanisms. We ran the atmosphere-only configuration of the HadGEM3 climate model with a nested regional domain that covers most of the rainforest region (720 km by 1200 km with 3 km resolution) under scaled regional emissions. The 7 d simulations show that, in the areas that are affected by anthropogenic emissions, when aerosol and precursor gas emissions are doubled from the baseline emission inventories, aerosol number concentrations increase by 13 %. The nucleation rate that involves sulfuric acid and biogenic compounds generally increases with pollution levels. However, nucleation is suppressed very close to the pollution source, resulting in lower nucleation and soluble Aitken mode aerosol number concentrations. We also found that doubling the anthropogenic emission can increase the cloud droplet number concentrations ( N d ) by 9 %, but cloud water and rain mass mixing ratios do not change significantly. Even very strong reductions in aerosol number concentrations by a factor of 4, which is an unrealistic condition, cause only a 4 % increase in rain over the domain. If we assume our simulation has a fine enough grid resolution and an accurate representation of the relevant atmospheric processes, the simulated weak and non-linear response of cloud and rain properties to linearly scaled anthropogenic emissions suggests that the interactions among aerosol, cloud, and precipitation in the Amazonian convective environment are buffered by microphysical processes. It also implies that the convective environment is resilient to the changes in Nd that occur in response to localized anthropogenic aerosol perturbations.

Wang, Xuemei [University of Leeds (United Kingdom)↗

NASA NTRS1984

Dynamic crystallization of silicate melts

Two types of furnaces with differing temperature range capabilities were used to provide variations in melt temperatures and cooling rates in a study of the effects of heterogeneous nucleation on crystallization. Materials of chondrule composition were used to further understanding of how the disequilibrium features displayed by minerals in rocks are formed. Results show that the textures of natural chondrules were duplicated. It is concluded that the melt history is dominant over cooling rate and composition in controlling texture. The importance of nuclei, which are most readily derived from preexisting crystalline material, support an origin for natural chondrules based on remelting of crystalline material. This would be compatible with a simple, uniform chondrule forming process having only slight variations in thermal histories resulting in the wide range of textures.

Russell, W. J.↗

NASA NTRS1991

Comparison of different fractal dimension measuring algorithms for RE-TM M-O films

Noise in magneto-optical recording devices is discussed. In general, it appears that either the divider technique or amplitude spectrum technique may be used interchangeably to measure the fractal dimension (D) in the domain wall structure of ideal images. However, some caveats must be observed for best results. The divider technique is attractive for its simplicity and relatively modest computation requirements. However, it is sensitive to noise, in that noise pixels that touch the domain boundary are interpreted as being part of the boundary, skewing the measurement. Also, it is not useful in measuring nucleation-dominated films or domains that have significant amounts of structure within the interior of the domain wall. The amplitude spectrum method is more complex, and less intuitive than the divider method, and somewhat more expensive to implement computationally. However, since the camera noise tends to be white, the noise can be avoided in the measurement of D by avoiding that portion of the curve that is flat (due to the white noise) when the least squares line is fit to the plot. Also, many image processing software packages include a Fast Fourier Transformation (FFT) facility, while the user will most likely have to write his own edge extraction routine for the divider method. The amplitude spectrum method is a true two dimensional technique that probes the interior of the domain wall, and in fact, can measure arbitrary clusters of domains. It can also be used to measure grey-level images, further reducing processing steps needed to threshold the image.

Bernacki, Bruce E.↗

NASA NTRS1991

Combustion of unsupported methanol/dodecanol mixture droplets at low gravity

Experiments are reported on the combustion of free or unsupported methanol/dodecanol mixture droplets in a reduced gravity environment. The experiments were conducted in a drop tower. The Grashof number (based on drop diameter) in the moving frame of reference was on the order of 10 exp -5 for the period of droplet burning. Combustion of the mixture droplets was characterized by a multi-stage process indicative of diffusion controlled burning. The flame was not visible during the first stage because of the lighting used, but was visible (and spherical) in the final stage. The results suggested that the mixture droplets did not extinguish. By contrast, methanol droplets consistently extinguished. Microexplosions were not observed for mixtures with initial concentrations of equal volumes of methanol and dodecanol. However, most of the droplets containing initially 75 percent (by volume) of methanol exploded. The initiation of microexplosion, as defined by the occurrence of homogeneous nucleation within the droplet, is explained by comparing the calculated nonlinear variation of superheat limit with composition for a methanol/dodecanol mixture with the boiling point of dodecanol.

Yang, J. C.↗