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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Echo state network for coarsening dynamics of charge density waves

An echo state network (ESN) is a type of reservoir computer that uses a recurrent neural network with a sparsely connected hidden layer. Compared with other recurrent neural networks, one great advantage of ESN is the simplicity of its training process. Yet, despite the seemingly restricted learnable parameters, ESN has been shown to successfully capture the spatial-temporal dynamics of complex patterns. Here we build an ESN to model the coarsening dynamics of charge-density waves (CDWs) in a semiclassical Holstein model, which exhibits a checkerboard electron density modulation at half-filling stabilized by a commensurate lattice distortion. The inputs to the ESN are local CDW order parameters in a finite neighborhood centered around a given site, while the output is the predicted CDW order of the center site at the next time step. Special care is taken in the design of couplings between hidden layer and input nodes to ensure lattice symmetries are properly incorporated into the ESN model. Since the model predictions depend only on CDW configurations of a finite domain, the ESN is scalable and transferrable in the sense that a model trained on dataset from a small system can be directly applied to dynamical simulations on larger lattices. Furthermore, our work opens avenues for efficient dynamical modeling of pattern formations in functional electron materials.

2-dimensional systems↗
NASA NTRS1984

Factors which influence directional coarsening of Gamma prime during creep in nickel-base superalloy single crystals

Changes in the morphology of the gamma prime precipitate were examined as a function of time during creep at 982 C in 001 oriented single crystals of a Ni-Al-Mo-Ta superalloy. In this alloy, which has a large negative misfit of -0.80 pct., the gamma prime particles link together during creep to form platelets, or rafts, which are aligned with their broad faces perpendicular to the applied tensile axis. The effects of initial microstructure and alloy composition of raft development and creep properties were investigated. Directional coarsening of gamma prime begins during primary creep and continues well after the onset of second state creep. The thickness of the rafts remains constant up through the onset of tertiary creep a clear indication of the stability of the finely-spaced gamma/gamma prime lamellar structure. The thickness of the rafts which formed was equal to the initial gamma prime size which was present prior to testing. The single crystals with the finest gamma prime size exhibited the longest creep lives, because the resultant rafted structure had a larger number of gamma/gamma prime interfaces per unit volume of material. Reducing the Mo content by only 0.73 wt. pct. increased the creep life by a factor of three, because the precipitation of a third phase was eliminated.

Mackay, R. A.↗
NASA NTRS1984

Factors which influence directional coarsening of gamma-prime during creep in nickel-base superalloy single crystals

Changes in the morphology of the gamma prime precipitate were examined as a function of the time during creep at 982 C in 001 oriented single crystals of a Ni-Al-Mo-Ta superalloy. In this alloy, which has a large negative misfit of -0.80 pct., the gamma prime particles link together during creep to form platelets, or rafts, which are aligned with their broad faces perpendicular to the applied tensile axis. The effects of initial microstructure and alloy composition of raft development and creep properties were investigated. Directional coarsening of gamma prime begins during primary creep and continues well after the onset of second state creep. The thickness of the rafts remains constant up through the onset of tertiary creep, a clear indication of the stability of the finely-spaced gamma/gamma prime lamellar structure. The thickness of the rafts which formed was equal to the initial gamma prime size which was present prior to testing. The single crystals with the finest gamma prime size exhibited the longest creep lives, because the resultant rafted structure had a larger number of gamma/gamma prime interfaces per unit volume of material. Reducing the Mo content by only 0.73 wt. pct. increased the creep life by a factor of three, because the precipitation of a third phase was eliminated.

Mackay, R. A.↗
NASA NTRS1985

Undercooling, Remelting, and Coarsening

Solidification of metal alloys with initial high undercoolings occurs with rapid recalescence due to rapid heat release of the latent heat of fusion. The recalescence temperature is usually higher than the solidus and/or the thermodynamic T sub o temperature of the alloy, depending on the initial undercooling and alloy composition. The rapid heating during recalescence alters the initially solidified structures, in ways that must include partial remelting, ripening, coarsening, and decomposition of the rapidly solidified primary metastable or supersaturated phases. New ways to study the solidification and remelting phenomena associated with the rapid heating during recalescence of undercooled alloys were developed. The phenomena are studied by using: (1) emulsions of iron and nickel base alloys in viscous liquid carriers; and (2) rapid heating of metal samples by electric discharge, using a technique similar to the exploding wire process (EWP), except with less power input. Experimental results are combined with theoretical analyses to better understand the solidification of levitated metal droplets with high undercooling, which relates to the solidification process.

Flemings, M. C.↗
NASA NTRS1987

Observations of directional gamma prime coarsening during engine operation

Two alloys with negative mismatch parameters, NASAIR 100 and a modified NASAIR 100 called Alloy 3 were run as turbine blades in an experimental ground based Garret TFE731 engine for up to 200 hr. The directional coarsening of gamma prime (rafting) that developed during engine testing was analyzed and compared to previous research from laboratory tests. The blades were found to be rafted normal to the centrifugal stress axis over much of the span, but near the surfaces, the blades were found to be rafted parallel to the centrifugal stress axis for certain cycles. Representative photomicrographs of the blades and the effects of stress and temperature on raft formation are shown.

Draper, Susan L.↗
NASA NTRS1989

Observations of directional gamma prime coarsening during engine operation

Two alloys, NASAIR 100 and a modified NASAIR 100 called Alloy 3, were run as turbine blades in an experimental ground-based Garrett TFE731 engine for up to 200 hours. The stress induced directional coarsening of gamma-prime (rafting) that developed during engine testing was analyzed and compared to previous research from laboratory tests. The blades were found to have formed a lamellar structure, the lamellae being normal to the centrifugal stress axis over much of the span. However, near the surfaces, the blades were found to have formed lamellae parallel to the centrifugal stress axis for certain cycles. Representative photomicrographs of the blades and the effects of stress and temperature on lamellae formation are shown.

Draper, S.↗
NASA NTRS1990

Coarsening in binary solid-liquid mixtures

A theory of Ostwald ripening has been developed for a solid-liquid mixture cosisting of a low volume fraction array of spherical solid particles in a liquid wherein the coarsening process proceeds via the transport of both heat and mass. It is found that the simultaneous transport of heat and mass during ripening does not alter the exponents of the temporal power laws governing the ripening process from their classical values but does alter the amplitudes of these power laws. The growth rate of the cube of the average particle radius, the rate constant, is found to depend both on the alloy solute concentration and the ratio of the thermal to solutal diffusivities. In most metallic systems, a large decrease in the rate constant can be expected with small additions of solute to a pure metal. Possible extensions of this theory to the analogous problem of ripening in isothermal ternary alloys are also discussed.

Voorhees, P. W.↗
NASA NTRS1995

Coarsening strategies for unstructured multigrid techniques with application to anisotropic problems

Over the years, multigrid has been demonstrated as an efficient technique for solving inviscid flow problems. However, for viscous flows, convergence rates often degrade. This is generally due to the required use of stretched meshes (i.e., the aspect-ratio AR = delta y/delta x is much less than 1) in order to capture the boundary layer near the body. Usual techniques for generating a sequence of grids that produce proper convergence rates on isotopic meshes are not adequate for stretched meshes. This work focuses on the solution of Laplace's equation, discretized through a Galerkin finite-element formulation on unstructured stretched triangular meshes. A coarsening strategy is proposed and results are discussed.

Morano, E.↗
NASA NTRS1996

Coarsening Strategies for Unstructured Multigrid Techniques with Application to Anisotropic Problems

Over the years, multigrid has been demonstrated as an efficient technique for solving inviscid flow problems. However, for viscous flows, convergence rates often degrade. This is generally due to the required use of stretched meshes (i.e. the aspect-ratio AR = (delta)y/(delta)x much less than 1) in order to capture the boundary layer near the body. Usual techniques for generating a sequence of grids that produce proper convergence rates on isotropic meshes are not adequate for stretched meshes. This work focuses on the solution of Laplace's equation, discretized through a Galerkin finite-element formulation on unstructured stretched triangular meshes. A coarsening strategy is proposed and results are discussed.

Morano, E.↗
NASA NTRS1996

A New Coarsening Operator for the Optimal Preconditioning of the Dual and Primal Domain Decomposition Methods: Application to Problems with Severe Coefficient Jumps

We present an optimal preconditioning algorithm that is equally applicable to the dual (FETI) and primal (Balancing) Schur complement domain decomposition methods, and which successfully addresses the problems of subdomain heterogeneities including the effects of large jumps of coefficients. The proposed preconditioner is derived from energy principles and embeds a new coarsening operator that propagates the error globally and accelerates convergence. The resulting iterative solver is illustrated with the solution of highly heterogeneous elasticity problems.

Farhat, Charbel↗
DOE OSTI2024

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Structure and grain coarsening during the sintering of alumina

The pore surface area (Sp) and grain-boundary area (Sgb) were measured during the sintering of undoped and doped (100 ppm MgO) alumina compacts. Since the presence of the additive affects only Sgb (raising it at a given value of the density), pinning of the boundaries by solid-solution drag is the only additive function evidenced by the results. The importance of such pinning even at densities as low as 75 percent of theoretical is linked to the existence of microstructural inhomogeneities.

Shaw, N. J.↗
NASA NTRS1993

Multiplicity of chondrule heating events and the coarsening of chondrule textures

Our studies of compound chondrules show that most chondrules experienced at least two thermal events that produced appreciable amounts of melt. I suggest that chondrules were subjected to a hierarchy of brief heating events, the number increasing exponentially with decreasing intensity, and that some of intermediate intensity deposited enough heat to partially melt mesostasis glass and promote the growth of mafic mineral grains. This scenario can account for textures that require improbably low monotonic cooling rates in laboratory simulations, and also for the rarity of glassy chondrule textures despite the ease with which these are produced in the laboratory.

Wasson, John T.↗
NASA NTRSDate not supplied

Coarsening Up: Expanding the Particle Size Distributions of Lunar Simulants to Encompass A Comprehensive Range of Regolith Granularity

Due to a paucity of lunar regolith samples, simulated granular materials (simulants) have been developed and deployed for a variety of engineering and research purposes in an attempt to meet the requirements for lunar exploration. Broadly speaking, these manufactured materials aim to replicate the compositional (i.e., mineralogy and chemistry) and physical (e.g., particle size distribution, particle shape) profiles of lunar soil samples collected during the Apollo missions. While creating a “near-perfect” lunar simulant is prohibitive due to the unique formative processes (i.e., meteorite impacts, solar wind implantation) and conditions (anhydrous, reducing environment and exposure to radiation on the surface over billions of years) encountered on the moon, certain granular properties of the regolith can be recreated with a high level of fidelity by leveraging contemporary technologies. A fundamental physical property and descriptor, grain size can be correlated between samples and replicated through processing; however, a holistic understanding of the particle size distribution of lunar regolith must be considered when creating analog materials. This study produces particle size distributions for Apollo 16 returned samples, incorporating the sieved out >1 cm coarse-grained fraction, in order to provide a more comprehensive characterization of surficial lunar regolith grain sizes for the development of highlands-type granular analog testing materials.

R. N. Kovtun↗