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DOE OSTI2021

Strength can be controlled by edge dislocations in refractory high-entropy alloys

Energy efficiency is motivating the search for new high-temperature (high-T) metals. Some new body-centered-cubic (BCC) random multicomponent “high-entropy alloys (HEAs)” based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional strengths at high temperatures but the physical origins of this outstanding behavior are not known. Here we show, using integrated in-situ neutron-diffraction (ND), high-resolution transmission electron microscopy (HRTEM), and recent theory, that the high strength and strength retention of a NbTaTiV alloy and a high-strength/low-density CrMoNbV alloy are attributable to edge dislocations. This finding is surprising because plastic flows in BCC elemental metals and dilute alloys are generally controlled by screw dislocations. We use the insight and theory to perform a computationally-guided search over 10 7 BCC HEAs and identify over 10 6 possible ultra-strong high-T alloy compositions for future exploration.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Topological Relationship–Based Flow Direction Modeling: Mesh–Independent River Networks Representation

River networks are important features in surface hydrology. However, accurately representing river networks in spatially distributed hydrologic and Earth system models is often sensitive to the model's spatial resolution. Specifically, river networks are often misrepresented because of the mismatch between the model's spatial resolution and river network details, resulting in significant uncertainty in the projected flow direction. In this study, we developed a topological relationship-based river network representation method for spatially distributed hydrologic models. This novel method uses (a) graph theory algorithms to simplify real-world vector-based river networks and assist in mesh generation; and (b) a topological relationship-based method to reconstruct conceptual river networks. The main advantages of our method are that (a) it combines the strengths of vector-based and DEM raster-based river network extraction methods; and (b) it is mesh-independent and can be applied to both structured and unstructured meshes. This method paves a path for advanced terrain analysis and hydrologic modeling across different scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Theory of the tertiary instability and the Dimits shift within a scalar model

The Dimits shift is the shift between the threshold of the drift-wave primary instability and the actual onset of turbulent transport in magnetized plasma. It is generally attributed to the suppression of turbulence by zonal flows, but developing a more detailed understanding calls for consideration of specific reduced models. The modified Terry--Horton system has been proposed by St-Onge [J. Plasma Phys. {\bf 83}, 905830504 (2017)] as a minimal model capturing the Dimits shift. Here, we use this model to develop an analytic theory of the Dimits shift and a related theory of the tertiary instability of zonal flows. We show that tertiary modes are localized near extrema of the zonal velocity $U(x)$, where $x$ is the radial coordinate. By approximating $U(x)$ with a parabola, we derive the tertiary-instability growth rate using two different methods and show that the tertiary instability is essentially the primary drift-wave instability modified by the local $U''$. Then, depending on $U''$, the tertiary instability can be suppressed or unleashed. The former corresponds to the case when zonal flows are strong enough to suppress turbulence (Dimits regime), while the latter corresponds to the case when zonal flows are unstable and turbulence develops. This understanding is different from the traditional paradigm that turbulence is controlled by the flow shear $U'$. Our analytic predictions are in agreement with direct numerical simulations of the modified Terry--Horton system.

fusion plasmas↗

DOE OSTI2023

Recent Hydrodynamic Modeling Enhancements in OpenFAST

To improve the hydrodynamic modeling capabilities of the offshore wind design and modeling tool OpenFAST, a restructuring of the HydroDyn hydrodynamics module was undertaken with several new features implemented. The generation of the wave field is now separated from HydroDyn into a new module called SeaState. Unlike previous versions of HydroDyn, which precomputed the wave kinematics at the undisplaced positions of the hydrodynamic nodes, the new SeaState module computes the complete time history of the wave field at the vertices of a user-defined wave grid. During the simulation, the wave kinematics at any point within the grid can be efficiently interpolated, allowing the strip-theory wave loads to be evaluated based on the wave kinematics at the displaced structure position. A phase correction was also implemented for the potential-flow wave-exciting loads to account for large structure displacements. Several wave-stretching methods were implemented for the strip-theory solution along with a wave-load redistribution method that ensures smooth variation of the nodal loads as the nodes of a discrete hydrodynamic mesh enter and exit the water. The load smoothing is included to avoid the excitation of unphysical high-frequency structural vibration during hydroelastic simulations. The MacCamy-Fuchs diffraction correction for the strip-theory solution and the capability to insert a constrained NewWave into extreme stochastic sea states with directional spreading were also added. The present article documents the formulations of the new improvements to HydroDyn with example applications and numerical results.

constrained wave↗

DOE OSTI2022

Recent Hydrodynamic Modeling Enhancements in OpenFAST: Preprint

constrained wave↗

DOE OSTI2020

Theory of the tertiary instability and the Dimits shift within a scalar model

The Dimits shift is the shift between the threshold of the drift-wave primary instability and the actual onset of turbulent transport in a magnetized plasma. It is generally attributed to the suppression of turbulence by zonal flows, but developing a more detailed understanding calls for consideration of specific reduced models. The modified Terry–Horton system has been proposed by St-Onge ( J. Plasma Phys. , vol. 83, 2017, 905830504) as a minimal model capturing the Dimits shift. Here, we use this model to develop an analytic theory of the Dimits shift and a related theory of the tertiary instability of zonal flows. We show that tertiary modes are localized near extrema of the zonal velocity $U(x)$ , where $x$ is the radial coordinate. By approximating $U(x)$ with a parabola, we derive the tertiary-instability growth rate using two different methods and show that the tertiary instability is essentially the primary drift-wave instability modified by the local $U'' \doteq {\rm d}^2 U/{\rm d} x^2 $ . Then, depending on $U''$ , the tertiary instability can be suppressed or unleashed. The former corresponds to the case when zonal flows are strong enough to suppress turbulence (Dimits regime), while the latter corresponds to the case when zonal flows are unstable and turbulence develops. This understanding is different from the traditional paradigm that turbulence is controlled by the flow shear $| {\rm d} U / {\rm d} x |$ . Our analytic predictions are in agreement with direct numerical simulations of the modified Terry–Horton system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Performance evaluation of a Terry GS-2 steam impulse turbine with air-water mixtures

Terry steam turbines are widely used in various industries because of their robust design. Within the nuclear power generation industry, they are used in the Reactor Core Isolation Cooling System to remove decay heat during reactor isolation events. During the Fukushima Daiichi nuclear power station disaster in Japan in 2011, the Reactor Core Isolation Cooling System and associated Terry turbine operated for over 70 hours in Unit 2; this runtime is well beyond the expected operating duration. Theories suggest the turbine was subjected to a two-phase inlet flow, which could degrade the turbine performance. In this work, an experimental test rig was constructed to test a full-scale Terry model GS-2 steam turbine under two-phase air/water flows. Steady-state efficiency and torque performance maps of the turbine were developed over a range of turbine inlet pressures (1.38–4.83 bar or 20–70 psia), air mass fractions (0.05–1.0) and rotational speeds up to 4000 RPM. Furthermore, turbine performance followed expected trends with torque varying linearly and efficiency varying quadratically with rotational speed. In addition, high-speed images of the two-phase flow entering the turbine were also analyzed to understand how changes in inlet pressure and air mass fraction affect the flow regime and homogenization. The present tests with air–water two-phase mixtures are an important step towards providing an understanding of the full-scale Terry turbine’s behavior and performance curves under two-phase conditions. The results of this work will be combined with air/water and steam/water data gathered using a small-scale Terry ZS-1 steam turbine in order to understand the scaling relationship between large and small size Terry turbines and fluid pairs. The combined data set will enable further development of analytical models over a wide range of conditions and may be used to provide technical justification for expanded use of the Terry turbines in nuclear power plant safety systems and other systems.

42 ENGINEERING↗

DOE OSTI2020

Organizing bacterial vortex lattices by periodic obstacle arrays

Recent experiments have shown that the complex spatio-temporal vortex structures emerging in active fluids are susceptible to weak geometrical constraints. This observation poses the fundamental question of how boundary effects stabilize a highly ordered pattern from seemingly turbulent motion. Here we show, by a combination of continuum theory and experiments on a bacterial suspension, how artificial obstacles guide the flow profile and reorganize topological defects, which enables the design of bacterial vortex lattices with tunable properties. To this end, the continuum model is extended by appropriate boundary conditions. Beyond the stabilization of square and hexagonal lattices, we also provide a striking example of a chiral, antiferromagnetic lattice exhibiting a net rotational flow, which is induced by arranging the obstacles in a Kagome-like array. Recent experiments showed that weak geometrical constraints can organize topological defects in turbulent bacterial suspensions. Here, the authors use a continuum model to study the connection between symmetry and stability of emergent vortex patterns and the geometry of constraining pillar arrays.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Material coherence from trajectories via Burau eigenanalysis of braids

In this paper, we provide a numerical tool to study a material’s coherence from a set of 2D Lagrangian trajectories sampling a dynamical system, i.e., from the motion of passive tracers. We show that eigenvectors of the Burau representation of a topological braid derived from the trajectories have levelsets corresponding to components of the Nielsen–Thurston decomposition of the dynamical system. One can thus detect and identify clusters of space–time trajectories corresponding to coherent regions of the dynamical system by solving an eigenvalue problem. Unlike previous methods, the scalable computational complexity of our braid-based approach allows the analysis of large amounts of trajectories.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Fast particles in drift wave turbulence

This study aims to incorporate the effects of fast particles into our present fluid model for tokamak transport. The parameter ε f = ω / ω f, where ω is the mode frequency and ω f is the typical frequency of the fast particles, which enters as a factor in front of the fast particle response. Thus, for trapped fast particles, where ω f = ω pres the precession frequency of the fast particles, this parameter is of order 10 – 2 for drift waves, and thus, the fast particle response can be neglected. However, ε f will be of order 1 for fast particle modes such as in the fishbone instability. An important turbulence property, affecting both these limits, is resonance broadening. Effects of resonance broadening have recently been considered for fast particle instabilities, often coupled directly to the linear growth rate, while we here consider the original Dupree formulation where the turbulence directly drives a nonlinear frequency shift. Resonance broadening has a general tendency to counteract dissipative wave particle resonances. This has been observed for fast particle instabilities. Here, there is a resonant external source for the fast particles, so the instability survives if this source is dominant over the resonance broadening. For drift waves, however, external sources are not resonant since ε f << 1. Furthermore, the resonance broadening is able to remove the dissipative wave particle resonance completely.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Experimental and computational study of phase space dynamics in strongly coupled plasmas with steep density gradients

Understanding how plasmas thermalize when density gradients are steep remains a fundamental challenge in plasma physics, with direct implications for fusion experiments and astrophysical phenomena. Standard hydrodynamic models break down in these regimes, and kinetic theories make predictions that have never been directly tested. Here, we present the first detailed phase-space measurements of a strongly coupled plasma as it evolves from sharp density gradients to thermal equilibrium. Using laser-induced fluorescence imaging of an ultracold calcium plasma, we track the complete ion distribution function f(x,v,t). We discover that commonly used kinetic models (Bhatnagar–Gross–Krook and Lenard–Bernstein) overpredict thermalization rates, even while correctly capturing the initial counterstreaming plasma formation. Our measurements reveal that the initial ion acceleration response scales linearly with electron temperature, and that the simulations underpredict the initial ion response. In our geometry we demonstrate the formation of well-controlled counterpropagating plasma beams. This experimental platform enables precision tests of kinetic theories and opens new possibilities for studying plasma stopping power and flow-induced instabilities in strongly coupled systems.

Bergeson, Scott (ORCID:0000000231249226)↗

DOE OSTI2024

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Detonation Waves in High Explosives

A material at high temperature can react or decompose. For an energetic material, the reaction is exothermic and releases chemical energy that would further increase the temperature. Under some circumstances, when a reaction is triggered, such a reaction can propagate and the material rapidly releases a large amount of energy giving rise to an explosion. Examples of such materials are aerosols, suspensions of solid particles or liquid droplets in a gas; such as coal dust, grain dust and fuel-air explosions. Frequently, explosions are due to accidents. A spectacularly destructive example is the recent explosion of a large quantity of ammonium nitrate (thousands of tons) in Beirut, Lebanon (August 2020); see for example Beirut explosion. Ammonium nitrate is used as a fertilizer. It and the aerosols are not considered to be explosives due to the limited conditions for which an explosion can occur. An aerosol gets the oxidizer from the surrounding air. Burning requires diffusion of the oxidizer to the particle surface where the reaction occurs. A large density of small particles is required for a fast enough reaction to support an explosion. In contrast, an explosive is an energetic material with both fuel and oxidizer mixed on a molecular scale (either premixed gases or within molecules of a solid). This allows fast enough reactions over a wide range of conditions to support a self-propagating reactive wave known as a detonation wave. A detonation wave can be controlled and an explosive used for useful purposes such as in mining, construction, demolition, explosive welding, argon flash lamp, pulsed power using a magnetic flux generator [see also Goforth et al., 2015], jet cutter with shaped charge, explosive art, and generating conditions to study the response of materials at high strain rates and high pressures [see for example, Marsh, 1980]. Explosives are also used in conventional munitions and nuclear weapons. The focus of this book is on the theory and phenomenology of solid high explosives (HEs); in particular, plastic-bonded explosives (PBXs). Some aspects of detonation wave theory are needed to interpret explosive data. Hence, the theory is presented before the detonation wave phenomenology. A familiarity with fluid flow, specifically the notion of shock waves and the shock loci are assumed. In the remainder of this chapter we give a brief overview on the basic properties of detonation waves and PBXs.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Medium-Range Order Resists Deformation in Metallic Liquids and Glasses

In crystals, lattice defects, such as dislocations, control mechanical deformation. Similarly, it is widely believed that even in glasses and liquids some kinds of defects, strongly disordered regions, play a major role in deformation. To identify defects researchers focused on the nature of the short-range order (SRO) in the nearest neighbor cage of atoms. However, recent results by experiment, simulation and theory raise serious questions about this assumption. They suggest that the atomic medium-range order (MRO) provides resistance against flow at the atomic level. Because the MRO is a bulk property, it implies that defects play only a limited role. This new insight is supported by the density wave theory which shows that the MRO is driven by a top-down global force, rather than being a consequence of the SRO in the bottom-up manner, and the MRO provides stiffness to resist deformation. We briefly summarize the density wave theory, show that the MRO is related to ductility of metallic glasses, and discuss the implications on the role of the MRO in the atomic-level mechanism of deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Learning how structures form in drift-wave turbulence

Drift-wave turbulence produces anomalous transport via cross-correlations between fluctuations. This transport has profound implications for confinement, structure formation, and virtually all aspects of the non-linear turbulent dynamics. Herein, we use a data-driven method based on deep learning in order to study turbulent transport in the 2D Hasegawa–Wakatani system and infer a reduced mean-field model from numerical solution. In addition to the usual turbulent diffusion, we find an effect which couples the particle flux to the local gradient of vorticity, which tends to modulate the density profile. The direct coupling to the shear is relatively weak. In addition, the deep learning method finds a model for spontaneous zonal flow generation by negative viscosity, stabilized by non-linear and hyperviscous terms. We compare these results to analytic calculations using quasilinear theory and wave kinetics, finding qualitative agreement, though the calculations miss certain higher-order effects. A simplified, 1-D model for the evolution of the profile, flow, and intensity based on the deep learning results is solved numerically and compared to previous models for staircasing based on bistability. We see that the physics uncovered by the deep learning method provided simple explanations for the formation of zonal structures in the density, flow, and turbulence fields. We highlight the important role of symmetry in the deep learning method and speculate on the portability of the method to other applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

A Review of the Serrated-Flow Phenomenon and Its Role in the Deformation Behavior of High-Entropy Alloys

High-entropy alloys (HEAs) are a novel class of alloys that have many desirable properties. The serrated flow that occurs in high-entropy alloys during mechanical deformation is an important phenomenon since it can lead to significant changes in the microstructure of the alloy. In this article, we review the recent findings on the serration behavior in a variety of high-entropy alloys. Relationships among the serrated flow behavior, composition, microstructure, and testing condition are explored. Importantly, the mechanical-testing type (compression/tension), testing temperature, applied strain rate, and serration type for certain high-entropy alloys are summarized. The literature reveals that the serrated flow can be affected by experimental conditions such as the strain rate and test temperature. Furthermore, this type of phenomenon has been successfully modeled and analyzed, using several different types of analytical methods, including the mean-field theory formalism and the complexity-analysis technique. Importantly, the results of the analyses show that the serrated flow in HEAs consists of complex dynamical behavior. It is anticipated that this review will provide some useful and clarifying information regarding the serrated-flow mechanisms in this material system. Finally, suggestions for future research directions in this field are proposed, such as the effects of irradiation, additives (such as C and Al), the presence of nanoparticles, and twinning on the serrated flow behavior in HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Comparison of local and global gyrokinetic calculations of collisionless zonal flow damping in quasi-symmetric stellarators

The linear collisionless damping of zonal flows is calculated for quasi-symmetric stellarator equilibria in flux-tube, flux-surface, and full-volume geometry. Equilibria are studied from the quasi-helical symmetry configuration of the Helically Symmetric eXperiment (HSX), a broken symmetry configuration of HSX, and the quasi-axial symmetry geometry of the National Compact Stellarator eXperiment (NCSX). Zonal flow oscillations and long-time damping affect the zonal flow evolution, and the zonal flow residual goes to zero for small radial wavenumber. The oscillation frequency and damping rate depend on the bounce-averaged radial particle drift in accordance with theory. While each flux tube on a flux surface is unique, several different flux tubes in HSX or NCSX can reproduce the zonal flow damping from a flux-surface calculation given an adequate parallel extent. The flux-surface or flux-tube calculations can accurately reproduce the full-volume long-time residual for moderate kx, but the oscillation and damping time scales are longer in local representations, particularly for small kx approaching the system size.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗