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At least 307 records · Page 17

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NASA NTRS1986

Theory of Ostwald ripening in a two-component system

When a two-component system is cooled below the minimum temperature for its stability, it separates into two or more immiscible phases. The initial nucleation produces grains (if solid) or droplets (if liquid) of one of the phases dispersed in the other. The dynamics by which these nuclei proceed toward equilibrium is called Ostwald ripening. The dynamics of growth of the droplets depends upon the following factors: (1) The solubility of the droplet depends upon its radius and the interfacial energy between it and the surrounding (continuous) phase. There is a critical radius determined by the supersaturation in the continuous phase. Droplets with radii smaller than critical dissolve, while droplets with radii larger grow. (2) The droplets concentrate one component and reject the other. The rate at which this occurs is assumed to be determined by the interdiffusion of the two components in the continuous phase. (3) The Ostwald ripening is constrained by conservation of mass; e.g., the amount of materials in the droplet phase plus the remaining supersaturation in the continuous phase must equal the supersaturation available at the start. (4) There is a distribution of droplet sizes associated with a mean droplet radius, which grows continuously with time. This distribution function satisfies a continuity equation, which is solved asymptotically by a similarity transformation method.

Baird, J. K.↗

NASA NTRS1974

Kinetics of homogeneous nucleation in many component systems

Reiss's classical treatment of the kinetics of homogeneous nucleation in a system containing two chemical components is extended to many-component systems. The formulation is analogous to the pseudo-stationary state theory of chemical reaction rates with the free energy as a function of the composition of the embryo taking the place of the potential energy as a function of interatomic distances.

Hirschfelder, J. O.↗

NASA NTRS1987

A physicist's view of biotechnology

Theories and techniques for small molecule crystal growth are reviewed, with emphasis on space processing possibilities, particularly for protein crystal growth. The general principles of nucleation, growth, and mass and heat transport are first discussed. Optical systems using schlieren, shadowgraph, and holographic techniques are considered, and are illustrated with the example of the NASA developed Fluids Experiment System flow aboard Spacelab 3.

Kroes, Roger L.↗

NASA NTRS1992

Onset conditions for gas phase reaction and nucleation in the CVD of transition metal oxides

A combined experimental/theoretical study is presented of the onset conditions for gas phase reaction and particle nucleation in hot substrate/cold gas CVD of transition metal oxides. Homogeneous reaction onset conditions are predicted using a simple high activation energy reacting gas film theory. Experimental tests of the basic theory are underway using an axisymmetric impinging jet CVD reactor. No vapor phase ignition has yet been observed in the TiCl4/O2 system under accessible operating conditions (below substrate temperature Tw = 1700 K). The goal of this research is to provide CVD reactor design and operation guidelines for achieving acceptable deposit microstructures at the maximum deposition rate while simultaneously avoiding homogeneous reaction/nucleation and diffusional limitations.

Collins, J.↗

DOE OSTI2025

Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations

The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile Nb45Ta25Ti15Hf15. We employ machine-learning interatomic potentials (MLIPs), including a new MLIP developed for NbTaTiHf, in atomistic simulations of crack tip extension mechanisms based on analyses of atomistic fracture resistance curves. While the initial behavior of sharp cracks shows good correspondence with the Rice theory, fracture resistance curves reveal marked changes in fracture modes for the complex alloys as crack extension proceeds. In NbMoTaW, compositional complexity appears to promote dislocation nucleation relative to pure Nb, despite theoretical predictions that the alloy should be relatively more brittle. In Nb45Ta25Ti15Hf15, alloying alters the fracture mode compared to elemental Nb, promoting crack tip blunting and enhancing resistance to crack propagation.

Computational methods↗

NASA NTRS1983

Homogeneous nucleation and droplet growth in nitrogen

A one dimensional computer model of the homogeneous nucleation process and growth of condensate for nitrogen flows over airfoils is developed to predict the onset of condensation and thus to be able to take advantage of as much of Reynolds capability of cryogenic tunnels as possible. Homogeneous nucleation data were taken using a DFVLR CAST-10 airfoil in the 0.3-Meter Transonic Cryogenic Tunnel and are used to evaluate the classical liquid droplet theory and several proposed corrections to it. For predicting liquid nitrogen condensation effects, use of the arbitrary Tolman constant of 0.25 x 250 billionth m or the Reiss or Kikuchi correction agrees with the CAST-10 data. Because no solid nitrogen condensation were found experimentally during the CAST-10 experiments, earlier nozzle data are used to evaluate corrections to the classical liquid droplet theory in the lower temperature regime. A theoretical expression for the surface tension of solid nitrogen is developed.

Dotson, E. H.↗

NASA NTRS1992

Gravitational waves from first-order cosmological phase transitions

A first-order cosmological phase transition that proceeds through the nucleation and collision of true-vacuum bubbles is a potent source of gravitational radiation. Possibilities for such include first-order inflation, grand-unified-theory-symmetry breaking, and electroweak-symmetry breaking. We have calculated gravity-wave production from the collision of two scalar-field vacuum bubbles, and, using an approximation based upon these results, from the collision of 20 to 30 vacuum bubbles. We present estimates of the relic background of gravitational waves produced by a first-order phase transition.

Kosowsky, Arthur↗

NASA NTRS1982

A frost formation model and its validation under various experimental conditions

A numerical model that was used to calculate the frost properties for all regimes of frost growth is described. In the first regime of frost growth, the initial frost density and thickness was modeled from the theories of crystal growth. The 'frost point' temperature was modeled as a linear interpolation between the dew point temperature and the fog point temperature, based upon the nucleating capability of the particular condensing surfaces. For a second regime of frost growth, the diffusion model was adopted with the following enhancements: the generalized correlation of the water frost thermal conductivity was applied to practically all water frost layers being careful to ensure that the calculated heat and mass transfer coefficients agreed with experimental measurements of the same coefficients.

Dietenberger, M. A.↗

NASA NTRS1986

Exobiology experiment concepts for space station

The exobiology discipline uses ground based and space flight resources to conduct a multidiscipline research effort dedicated to understanding fundamental questions about the origin, evolution, and distribution of life and life related molecules throughout the universe. Achievement of this understanding requires a methodical research strategy which traces the history of the biogenic elements from their origins in stellar formation processes through the chemical evolution of molecules essential for life to the origin and evolution of primitive and, ultimately, complex living species. Implementation of this strategy requires the collection and integration of data from solar system exploration spacecraft and ground based and orbiting observatories and laboratories. The Science Lab Module (SLM) of the Space Station orbiting complex may provide an ideal setting in which to perform certain classes of experiments which form the cornerstone of exobiology research. These experiments could demonstrate the pathways and processes by which biomolecules are synthesized under conditions that simulate the primitive Earth, planetary atmospheres, cometary ices, and interstellar dust grains. Exobiology experiments proposed for the Space Station generally fall into four classes: interactions among gases and grains (nucleation, accretion, gas-grain reactions), high energy chemistry for the production of biomolecules, physical and chemical processes occurring on an artificial comet, and tests of the theory of panspermia.

Griffiths, L. D.↗

NASA NTRS1987

Exobiology experiment concepts for Space Station

The exobiology discipline uses ground based and space flight resources to conduct a multidiscipline research effort dedicated to understanding fundamental questions about the origin, evolution, and distribution of life and life related molecules throughout the universe. Achievement of this understanding requires a methodical research strategy which traces the history of the biogenic elements from their origins in stellar formation processes through the chemical evolution of molecules essential for life to the origin and evolution of primitive and, ultimately, complex living species. Implementation of this strategy requires the collection and integration of data from solar system exploration spacecraft and ground based and orbiting observatories and laboratories. The Science Lab Module (SLM) of the Space Station orbiting complex may provide an ideal setting in which to perform certain classes of experiments which form the cornerstone of exobiology research. These experiments could demonstrate the pathways and processes by which biomolecules are synthesized under conditions that stimulate the primitive earth, planetary atmospheres, cometary ices, and interstellar dust grains. Exobiology experiments proposed for the Space Station generally fall into four classes: interactions among gases and grains (nucleation, accretion, gas-grain reactions), high energy chemistry for the production of biomolecules, physical and chemical processes occurring on an artificial comet, and tests of the theory of panspermia.

Griffiths, Lynn D.↗

NASA NTRS1995

An Experimental Study of Incremental Surface Loading of an Elastic Plate: Application to Volcano Tectonics

Models of surface fractures due to volcanic loading an elastic plate are commonly used to constrain thickness of planetary lithospheres, but discrepancies exist in predictions of the style of initial failure and in the nature of subsequent fracture evolution. In this study, we perform an experiment to determine the mode of initial failure due to the incremental addition of a conical load to the surface of an elastic plate and compare the location of initial failure with that predicted by elastic theory. In all experiments, the mode of initial failure was tension cracking at the surface of the plate, with cracks oriented circumferential to the load. The cracks nucleated at a distance from load center that corresponds the maximum radial stress predicted by analytical solutions, so a tensile failure criterion is appropriate for predictions of initial failure. With continued loading of the plate, migration of tensional cracks was observed. In the same azimuthal direction as the initial crack, subsequent cracks formed at a smaller radial distance than the initial crack. When forming in a different azimuthal direction, the subsequent cracks formed at a distance greater than the radial distance of the initial crack. The observed fracture pattern may explain the distribution of extensional structures in annular bands around many large scale, circular volcanic features.

Williams, K. K.↗

DOE OSTI2025

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Systems

Supersaturation, nucleation, and phase separation are ubiquitous phenomena of great interest in both science and industry. However, a unified, quantitative understanding of these phenomena has yet to be achieved for mesoscopic systems. Here, we present a set of general equations that determine the monomer saturation degree, the size distribution, and the free energy of mesoscopic systems, as well as their phase-transition conditions. These equations reveal that, under supersaturation, the largest cluster size (LCS) is an important state variable; the supersaturation degree decreases with the LCS, approaching unity in the macroscopic limit. We identify the critical supersaturation, at which the nuclei undergo the phase transition to form large crystals. Below this critical supersaturation, the nucleus size distribution is either a unimodal function or a monotonically decreasing function of size, depending on the system and temperature. We also predict the most probable nucleus size and the direction of spontaneous changes of the LCS. Our theory provides a unified, quantitative explanation of the nucleus-size-distribution across six different systems, including nanoparticles and biological condensates. This work serves as a general theoretical framework useful for understanding and designing nucleation and phase transitions of mesoscopic systems.

Kang, Jingyu↗

DOE OSTI2021

Activation of dislocations in Mg with solute Y

Mg-Y cast alloy shows excellent ductility (elongation to failure > 15%) compared with pure Mg and commercial Mg cast alloys. By monitoring the microstructure evolution during an in situ tensile test of a Mg-2.5 wt%Y alloy, we identify the activation of prismatic slip, which is rare in Mg. Synchrotron X-ray micro-beam Laue diffraction (μ-Laue) and transmission electron microscopy revealed the morphology of prismatic slip bands and individual dislocations. Density functional theory and molecular dynamics calculations indicate that solute Y can significantly reduce the stacking fault energy (SFE) along direction on prismatic plane in Mg lattice and thus facilitate the nucleation of dislocations during deformation. The presence of free dislocations in the Mg lattice can also lead to nucleation of {10–12} twins even under unfavorable geometric conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Anomalous entropy-driven kinetics of dislocation nucleation

The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a series of large-scale molecular dynamics simulations that shows that one such type of reactions, the nucleation of dislocation at free surfaces, exhibit unconventional kinetics, including unexpectedly large nucleation rates under compression, very strong entropic stabilization under tension, as well as strong non-Arrhenius behavior. These unusual kinetics are quantitatively rationalized using a variational transition state theory approach coupled with an efficient numerical scheme for the estimation of vibrational entropy changes. These results highlight the need for a variational treatment of the kinetics to quantitatively capture dislocation reaction kinetics, especially at low-to-moderate strains where large deformations are required to activate reactions. These observations suggest possible explanations to previously observed unconventional deformation kinetics in both molecular dynamics simulations and experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Parallel three-dimensional simulations of quasi-static elastoplastic solids

Hypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most laboratory tests of these materials happen in the quasi-static limit, but there are few existing numerical methods tailor-made for this physical regime. Here, we extend to three dimensions a recent projection method for simulating quasi-static hypo-elastoplastic materials. The method is based on a mathematical correspondence to the incompressible Navier–Stokes equations, where the projection method of Chorin (1968) is an established numerical technique. We develop and utilize a three-dimensional parallel geometric multigrid solver employed to solve a linear system for the quasi-static projection. Our method is tested through simulation of three-dimensional shear band nucleation and growth, a precursor to failure in many materials. As an example system, we employ a physical model of a bulk metallic glass based on the shear transformation zone theory, but the method can be applied to any elastoplasticity model. We consider several examples of three-dimensional shear banding, and examine shear band formation in physically realistic materials with heterogeneous initial conditions under both simple shear deformation and boundary conditions inspired by friction welding.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Unraveling the role of tungsten as a minor alloying element in the oxidation NiCr alloys

Ni-based superalloys offer a unique combination of mechanical properties, corrosion resistance and high temperature performance. Near ambient pressure X-ray photoelectron spectroscopy was used to study in operando the initial steps of oxidation for Ni-5Cr, Ni-15Cr, Ni-30Cr and Ni-15Cr-6W at 500 °C, p(O 2 )=10 -6 mbar. The comparison of oxide evolution for these alloys quantifies the outsized impact of W in promoting chromia formation. For the binary alloys an increase in chromia due to Cr-surface enrichment is followed by NiO nucleation and growth thus seeding a dual-layer structure. The addition of W (Ni-15Cr-6W) shifts the reaction pathways towards chromia thus enhancing oxide quality. Density functional theory calculations confirm that W atoms adjacent to Cr create highly favorable oxygen adsorption sites. The addition of W supercharges the reactivity of Cr with oxygen essentially funneling oxygen atoms into Cr sites. The experimental results are discussed in the context of surface composition, chemistry, reactant fluxes, and microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Selective Hydroxylation of In 2 O 3 as A Route to Site-Selective Atomic Layer Deposition

We report that several atomic layer deposition (ALD) processes are now known that leverage the distinct surface chemistry of two disparate substrates (e.g., metal vs oxide) to realize markedly different ALD nucleation rates in an approach referred to as area-selective ALD. In contrast, few ALD processes have been identified that allow selective reaction at distinct surface sites of a single material surface, in a process that might be called site-selective ALD (SS-ALD). We describe one potential strategy to discriminate among several distinct surface sites on bixbyite In 2 O 3 to achieve site selectivity. Using density functional theory, we predict the discriminant hydration and hydroxylation of In 2 O 3 terrace and step-edge sites that depend strongly on the substrate temperature at low water coverage. Infrared measurement of surface hydroxyls on In 2 O 3 nanoparticles supports the predicted temperature dependence. The in situ examination of MgO ALD nucleation also shows results consistent with the predicted temperature dependence of In 2 O 3 hydroxylation. Together, these findings suggest that a selective hydroxylation approach may be a viable route to SS-ALD on In 2 O 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Stress-induced structural changes in superconducting Nb thin films

Here we report on the analysis of stress-induced structural changes and the formation of an omega (ω) phase in polycrystalline Nb thin films deposited on Si by high-power impulse magnetron sputtering (HiPIMS) for superconducting qubits using x-ray diffraction (XRD), transmission electron microscopy (TEM), and density-functional theory (DFT). XRD analysis indicates that internal stresses in the Nb thin films lead to the formation of {112}$\langle$111$\rangle$ deformation twins and TEM analysis shows that ω phases nucleate at some of the twin boundaries in the Nb thin films. The size of ω phases ranges from 10 to 100 nm, which is comparable to the coherence length of Nb (≈40 nm), and ≈1% volume fraction of Nb grains exhibit this ω phase. The details of the formation mechanism and superconducting properties of the ω phases are investigated by DFT and potential roles of the ω phase in Nb as a source of decoherence in superconducting qubits are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗