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At least 325 records · Page 18

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NASA NTRS1985

Observations, theoretical ideas and modeling of turbulent flows: Past, present and future

Turbulence was analyzed in a historical context featuring the interactions between observations, theoretical ideas, and modeling within three successive movements. These are identified as predominantly statistical, structural and deterministic. The statistical movement is criticized for its failure to deal with the structural elements observed in turbulent flows. The structural movement is criticized for its failure to embody observed structural elements within a formal theory. The deterministic movement is described as having the potential of overcoming these deficiencies by allowing structural elements to exhibit chaotic behavior that is nevertheless embodied within a theory. Four major ideas of this movement are described: bifurcation theory, strange attractors, fractals, and the renormalization group. A framework for the future study of turbulent flows is proposed, based on the premises of the deterministic movement.

Chapman, G. T.↗

NASA NTRS2004

A Model for the Oxidation of Carbon Silicon Carbide Composite Structures

A mathematical theory and an accompanying numerical scheme have been developed for predicting the oxidation behavior of carbon silicon carbide (C/SiC) composite structures. The theory is derived from the mechanics of the flow of ideal gases through a porous solid. The result of the theoretical formulation is a set of two coupled nonlinear differential equations written in terms of the oxidant and oxide partial pressures. The differential equations are solved simultaneously to obtain the partial vapor pressures of the oxidant and oxides as a function of the spatial location and time. The local rate of carbon oxidation is determined using the map of the local oxidant partial vapor pressure along with the Arrhenius rate equation. The nonlinear differential equations are cast into matrix equations by applying the Bubnov-Galerkin weighted residual method, allowing for the solution of the differential equations numerically. The numerical method is demonstrated by utilizing the method to model the carbon oxidation and weight loss behavior of C/SiC specimens during thermogravimetric experiments. The numerical method is used to study the physics of carbon oxidation in carbon silicon carbide composites.

Sullivan, Roy M.↗

DOE OSTI2023

Correlation‐Driven Magnetic Frustration and Insulating Behavior of TiF 3

The halide perovskite TiF 3 , renowned for its intricate interplay between structure, electronic correlations, magnetism, and thermal expansion, is investigated. Despite its simple structure, understanding its low‐temperature magnetic behavior has been a challenge. Previous theories propose antiferromagnetic ordering. In contrast, experimental signatures for an ordered magnetic state are absent down to 10 K. The current study has successfully reevaluated the theoretical modeling of TiF 3 , unveiling the significance of strong electronic correlations as the key driver for its insulating behavior and magnetic frustration. In addition, frequency‐dependent optical reflectivity measurements exhibit clear signs of an insulating state. The analysis of the calculated magnetic data gives an antiferromagnetic exchange coupling with a net Weiss temperature of order 25 K as well as a magnetic response consistent with aS = 1/2 local moment per Ti 3+ . Yet, the system shows no susceptibility peak at this temperature scale and appears free of long‐range antiferromagnetic order down to 1 K. Extending ab initio modeling of the material to larger unit cells shows a tendency for relaxing into a noncollinear magnetic ordering, with a shallow energy landscape between several magnetic ground states, promoting the status of this simple, nearly cubic perovskite structured material as a candidate spin liquid.

Materials Science↗

NASA NTRS1993

Combined mode I and mode II fracture of monolithic ceramics

The mode I, mode II, and combined mode I-mode II fracture behaviors of a coarse-grained silicon nitride, a fine-grained silicon nitride, and an alumina were investigated. These ceramics were fractured from two types of fracture initiating flaws: small surface flaws and large single edge precracks. The small surface flaws were introduced by Knoop indentation in flexural samples at various angles to the tensile stress direction and fractured in four-point bending. The samples with large precracks were fractured in the asymmetric four-point-bend geometry. The mixed-mode fracture toughness values obtained from the two flaw configurations were in good agreement with each other. All three ceramics displayed very similar mixed-mode fracture behavior, although their microstructures were not similar. Comparison of experimental data to mixed-mode fracture theories revealed that the minimum strain energy density theory best described the mixed-mode fracture behavior of all three ceramics.

Tikare, Veena↗

DOE OSTI2021

Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

In this work, we employed a combined density functional theory and kinetic Monte Carlo approach in order to investigate the nanoscale behavior of lithium stripping and plating on lithium-copper nanoalloys. Density functional theory calculations were used to develop an atom-by-atom understanding of the nucleation behavior of lithium on copper surfaces with different surface morphologies. We found that nanometric pits resulted in significantly more favorable lithium deposition when compared to pristine or lightly-defective Cu surfaces, which is in agreement with previous experimental studies. We then used density functional theory and constrained ab initio molecular dynamics to develop interaction and reaction parameters for a larger-scale kinetic Monte Carlo model in order to provide insight into the stripping and plating behavior of nanostructured Li-Cu nanoalloy anodes. Substantial losses in capacity and strong indications of morphological change were observed for a wide range of Cu:Li ratios over 100 cycles. We observed a complex relationship between the nanoparticle composition and the properties of the formed solid-electrolyte interphase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Effect of superconductivity on the shape of flat bands

Abstract For the first time, basing both on experimental facts and our theoretical consideration, we show that Fermi systems with flat bands should be tuned with the superconducting state. Experimental measurements on magic-angle twisted bilayer graphene of the Fermi velocity V F as a function of the temperature T c of superconduction phase transition have revealed , where N s (0) is the density of states at the Fermi level. We show that the high- T c compounds exhibit the same behavior. Such observation is a challenge to theories of high- T c superconductivity, since V F is negatively correlated with T c , for . We show that the theoretical idea of forming flat bands in strongly correlated Fermi systems can explain this behavior and other experimental data collected on both and twisted bilayer graphene. Our findings place stringent constraints on theories describing the nature of high- T c superconductivity and the deformation of flat band by the superconducting phase transition.

Physics↗

NASA NTRS2004

Telescoping Mechanics: A New Paradigm for Composite Behavior Simulation

This report reviews the application of telescoping mechanics to composites using recursive laminate theory. The elemental scale is the fiber-matrix slice, the behavior of which propagates to laminate. The results from using applications for typical, hybrid, and smart composites and composite-enhanced reinforced concrete structures illustrate the versatility and generality of telescoping scale mechanics. Comparisons with approximate, single-cell, and two- and three-dimensional finite-element methods demonstrate the accuracy and computational effectiveness of telescoping scale mechanics for predicting complex composite behavior.

Chamis, C. C.↗

DOE OSTI2022

Inverse Faraday effect in Mott insulators

The inverse Faraday effect (IFE), where a static magnetization is induced by circularly polarized light, offers a promising route to ultrafast control of spin states. Here we study the IFE in Mott insulators using the Floquet theory. We find two distinct IFE behavior governed by the inversion symmetry. In the Mott insulators with inversion symmetry, we find that the effective magnetic field induced by the IFE couples ferromagnetically to the neighboring spins. While for the Mott insulators without inversion symmetry, the effective magnetic field due to IFE couples antiferromagnetically to the neighboring spins. We apply the theory to the spin-orbit coupled single- and multiorbital Hubbard model that is relevant for the Kitaev quantum spin liquid material and demonstrate that the magnetic interactions can be tuned by light.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1982

Constitutive relationships for anisotropic high-temperature alloys

A constitutive theory is presented for representing the anisotropic viscoplastic behavior of high temperature alloys that posses directional properties resulting from controlled grain growth or solidification. The theory is an extension of a viscoplastic model that was applied in structural analyses involving isotropic metals. Anisotropy is introduced through the definition of a vector field that identifies a preferential (solidification) direction at each material point. Following the development of a full multiaxial theory, application is made to homogeneously stressed elements in pure shear and to a uniaxially stressed rectangular block in plane stress with the stress direction oriented at an arbitrary angle with the material direction. It is shown that an additional material parameter introduced to characterize the degree of anisotropy can be determined on the basis of simple creep tests.

Robinson, D. N.↗

NASA NTRS1995

Genetic algorithms as global random search methods

Genetic algorithm behavior is described in terms of the construction and evolution of the sampling distributions over the space of candidate solutions. This novel perspective is motivated by analysis indicating that that schema theory is inadequate for completely and properly explaining genetic algorithm behavior. Based on the proposed theory, it is argued that the similarities of candidate solutions should be exploited directly, rather than encoding candidate solution and then exploiting their similarities. Proportional selection is characterized as a global search operator, and recombination is characterized as the search process that exploits similarities. Sequential algorithms and many deletion methods are also analyzed. It is shown that by properly constraining the search breadth of recombination operators, convergence of genetic algorithms to a global optimum can be ensured.

Peck, Charles C.↗

NASA NTRS1995

Genetic algorithms as global random search methods

Genetic algorithm behavior is described in terms of the construction and evolution of the sampling distributions over the space of candidate solutions. This novel perspective is motivated by analysis indicating that the schema theory is inadequate for completely and properly explaining genetic algorithm behavior. Based on the proposed theory, it is argued that the similarities of candidate solutions should be exploited directly, rather than encoding candidate solutions and then exploiting their similarities. Proportional selection is characterized as a global search operator, and recombination is characterized as the search process that exploits similarities. Sequential algorithms and many deletion methods are also analyzed. It is shown that by properly constraining the search breadth of recombination operators, convergence of genetic algorithms to a global optimum can be ensured.

Peck, Charles C.↗

DOE OSTI2021

Formation and surface melting of nanoparticle superlattices in a solution

The wisdom in the saying of “There are no two snowflakes alike” lies in the importance of history or kinetic pathways in the phase transitions of solids. Likewise, “artificial solids,” namely superlattices consisting of functional nanoparticles, have lattice size, surface morphology, crystallinity, symmetry, and structural reconfiguration (for example, transition into a disordered state) highly dependent on the kinetic pathways as the nanoparticles interact with each other in solution [1]. Great progresses have been made in understanding the formation pathways of superlattices using liquid-phase transmission electron microscopy (TEM) [2-4]. For example, by tracking single nanoparticle’s trajectories, especially aided by U-net neural network-based machine learning, previous studies mapped the fundamental nanoparticle interactions at nanometer resolution [5]. Nonclassical, two-step nucleation pathway has also been elucidated in the system of nanoprisms, by optimizing protocols such as loading nanoparticle suspensions over the supersaturation threshold and minimizing particle‒substrate interaction [2]. Surface morphologies or exposed facets of superlattices have been shown to follow the principles of Wulff construction rule, where the facet-dependent surface energy can be measured based on the capillary wave theory [4]. However, the reverse process of crystallization of superlattices, the conversion from crystalline to disordered state, has been much less explored. On one hand, the melting of nanoparticle superlattices can provide a preferred pathway to induce structural reorganization or shuffling of building blocks for them to transform into different types of crystal structures. On the other hand, understanding nanoscale superlattice melting and comparing such behaviors with the prevailing surface melting theories developed for atomic/molecular solids can provide a potent way to engineer phase transitions of supra- and hierarchical structures constructed from nanoscale entities (e.g., DNA-coated nanoparticles, proteins), for their applications in reprogrammable and switchable materials with multifunctional properties [6, 7]. The experimental challenges to observe melting of superlattices are twofold. Practically it is difficult to load the initial superlattice form, in an intact manner, into the highly confined liquid-phase TEM chamber for in-situ observation. Here, the triggering of melting also needs meticulous manipulation of nanoparticle concentration, interparticle interaction, and solution environment.

Kim, Ahyoung↗

DOE OSTI2022

Electrochemically-Induced Phase Transformations in Battery Storage Compounds (Final Technical Report)

Compounds of interest for ion storage in advanced batteries frequently exhibit phase transformations as the working ion concentration varies. Under large electrochemical driving forces inherent to practical use, systems are often driven far from equilibrium. This program combines experiments and theory to understand the phase transition behavior of ion insertion compounds when electrochemically driven far from equilibrium. As model systems, we focus on alkaline metal phosphates AMPO4 (A = alkali; M = first row transition metal) of olivine structure, which are both technologically interesting and ideally suited for fundamental study due to the ability to systematically tune transformation strain, and along with it, the phase transformation pathway. Behavior in compositions having large transformation strains (~15 vol%) requiring plasticity for strain accommodation is emphasized. Experimental techniques include operando characterization of structure while simultaneously varying electrokinetic parameters, and high resolution microscopy of nanoscale and interfacial phenomena. Phase-field modeling is used to model the thermodynamics and kinetics of competing transformation pathways, extended to include the effects of plasticity, and integrated with porous electrode kinetic theory to treat multi-particle effects. Success in this project will lead to an ability to design ion storage compounds with predictable transformation pathways, electrochemical kinetics, capacity utilization, and durability. New technologically important compounds may also be discovered.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Constitutive relationships for anisotropic high-temperature alloys

A constitutive theory is presented for representing the anisotropic viscoplastic behavior of high-temperature alloys that possess directional properties resulting from controlled grain growth or solidification. The theory is an extension of a viscoplastic model that has been applied in structural analyses involving isotropic metals. Anisotropy is introduced through the definition of a vector field that identifies a preferential (solidification) direction at each material point. Following the development of a full multiaxial theory, application is made to homogeneously stressed elements in pure shear and to a uniaxially stressed rectangular block in plane stress with the stress direction oriented at an arbitrary angle with the material direction. It is shown that an additional material parameter introduced to characterize the degree of anisotropy can be determined on the basis of simple creep tests.

Robinson, D. N.↗

NASA NTRS1986

A multiaxial theory of viscoplasticity for isotropic materials

Many viscoplastic constitutive models for high temperature structural alloys are based exclusively on uniaxial test data. Generalization to multiaxial states of stress is made by assuming the stress dependence to be on the second principal invariant (J sub 2) of the deviatoric stress, frequently called the effective stress. If such a J sub 2 theory, based on uniaxial testing, is called upon to predict behavior under conditions other than uniaxial, e.g., pure shear, and it does so poorly, nothing is left to adjust in the theory. For a fully isotropic material whose inelastic deformation behavior is relatively independent of hydrostatic stress, the most general stress dependence is on the two (non-zero) principal invariants of the deviatoric stress, J sub 2 and J sub 3. These invariants constitute what is known as an integrity basis for the material. A time dependent constitutive theory with stress dependence on J sub 2 and J sub 3 is presented, that reduces to a known J sub 2 theory as a special case.

Robinson, D. N.↗

DOE OSTI2020

Subleading corrections to the free energy in a theory with N 5/3 scaling

We numerically investigate the sphere partition function of a Chern-Simons-matter theory with SU(N) gauge group at level k coupled to three adjoint chiral multiplets that is dual to massive IIA theory. Beyond the leading order N 5/3 behavior of the free energy, we find numerical evidence for a term of the form (2/9) log N. We conjecture that this term may be universal in theories with N 5/3 scaling in the large-N limit with the Chern-Simons level k held fixed.

1/N Expansion↗

DOE OSTI2021

Gravity loop integrands from the ultraviolet

We demonstrate that loop integrands of (super-)gravity scattering amplitudes possess surprising properties in the ultraviolet (UV) region. In particular, we study the scaling of multi-particle unitarity cuts for asymptotically large momenta and expose an improved UV behavior of four-dimensional cuts through seven loops as compared to standard expectations. For N=8 supergravity, we show that the improved large momentum scaling combined with the behavior of the integrand under BCFW deformations of external kinematics uniquely fixes the loop integrands in a number of non-trivial cases. In the integrand construction, all scaling conditions are homogeneous. Therefore, the only required information about the amplitude is its vanishing at particular points in momentum space. This homogeneous construction gives indirect evidence for a new geometric picture for graviton amplitudes similar to the one found for planar N=4 super Yang-Mills theory. We also show how the behavior at infinity is related to the scaling of tree-level amplitudes under certain multi-line chiral shifts which can be used to construct new recursion relations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2001

The Role of Convection and Growth Competition in Phase Selection in Microgravity: Controlled Convection in the Containerless Processing of Steel Alloys

Containerless processing using electromagnetic levitation (EML) is a powerful technique in the investigation of reactive molten metal systems. On ground, the power required to overcome the weight of the sample is sufficient to cause significant heating and induce substantial melt convection. In microgravity, the heating and positioning fields may be decoupled and the field strength may be varied to achieve the desired level of convection within the limits set by the geometry of the levitation coil and the sample size. From high-speed digital images of the double recalescence behavior of Fe-Cr-Ni alloys in ground-based testing and in reduced-gravity aboard the NASA KC-135 parabolic aircraft, we have shown that phase selection can be predicted based on a growth competition model. An important parameter in this model is the delay time between primary nucleation and subsequent nucleation of the stable solid within the liquid/metastable solid array. This delay time is a strong function of composition and a weak function of the undercooling of the melt below the metastable liquidus. From the results obtained during the first Microgravity Sciences Laboratory (MSL-1) mission, we also know that convection may significantly influence the delay time, especially at low undercoolings. Currently, it is unclear what mechanism controls the formation of a heterogeneous site that allows nucleation of the austenitic phase on the pre-existing ferrite skeleton. By examining the behavior of the delay time under different convective conditions, we hypothesize that we can differentiate between several of these mechanisms to gain an understanding of how to control microstructural. evolution. We will anchor these predictions by examining samples quenched at different times following primary recalescence in microgravity. A second important parameter in the growth competition model is the identification of the growth rate of the stable phase into the semi-solid array that formed during primary recalescence. Current dendritic growth theory is inadequate in predicting solidification behavior under these conditions as metallographic analyses show that stable phase growth proceeds along the interface between the metastable solid and residual liquid. Since growth velocity is independent of the initial undercooling relative to the metastable liquidus, we hypothesize that purely thermal effects can be separated from other important growth model parameters by careful selection of the liquid composition in a ternary system.

Matson, D. M.↗