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At least 217 records · Page 12

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DOE OSTI2024

Characterization of electromigration-induced short-range stress development in Al(0.25 at. % Cu) conductor line

Scanning x-ray microbeam topography and fluorescence experiments were conducted in situ to study the electromigration behavior of a 0.5 μm thick, 10 μm wide, and 200 μm long Al(0.25 at. % Cu) conductor line with 1.5 μm-thick SiO2 passivation on a single crystal Si substrate. The strain sensitivity of x-ray topography measurement allowed detailed examination of the electromigration-induced stress distribution and evolution in the conductor line in response to the depletion of Cu solute early in the electromigration process. Upon electromigration at 0.4 MA/cm2 and 303 °C, a short-range stress gradient was quickly induced by Al migration in the Cu-depleted cathode region to counteract further Al flow. The stress gradient was fully developed during the 5.3 h incubation time, extending over the critical Blech length of about 66 μm from the cathode end. Plastic deformation then occurred at the downstream end of the Cu-depleted region. The preferential electromigration of Cu did not cause detectable stress change outside the Cu-depleted region, except for the significant stress development from the Al2Cu precipitation at the anode end which appeared to initiate the fracture in the passivation. Preliminary finite difference modeling was undertaken to simulate the experimental observations, from which important parameters dictating electromigration in Al(Cu) line were extracted: an apparent effective valence of −5.6 and −1.9 for Cu and Al in Al(Cu), respectively, and a critical Cu concentration of 0.16 at. % above which Al grain boundary diffusion is effectively blocked.

Physics↗

NASA NTRSDate not supplied

Budgets of Reynolds Stresses and Turbulent Heat Flux for Hypersonic Turbulent Boundary Layers Subject to Pressure Gradients

In this paper, the budget terms in the transport equations of the Reynolds stresses, the turbulent kinetic energy (TKE), the internal energy, and the turbulent heat flux are computed using a direct numerical simulation (DNS) database of hypersonic turbulent boundary layers (TBLs) subject to favorable pressure gradients (FPG). Study of the Reynolds stress and TKE budgets shows that FPG has a damping effect on turbulence production, transport, and destruction. The semilocal scaling fails to collapse the Reynolds stress and TKE budget terms between the zero pressure gradient (ZPG) and the strong FPG cases, suggesting that the mechanical nonequilibrium due to FPG leads to changes in Reynolds-stress and TKE transport that cannot be captured by Morkovin’s hypothesis. Minimal change is seen in the internal energy budget in the presence of FPG, indicating a minimal impact due to FPG on the mean thermal field. While the near-wall transport of wall-normal turbulent heat flux is largely governed by the balance between the turbulent viscous-thermal transport term and the turbulent viscous-thermal dissipation term, the transport of the streamwise turbulent heat flux is influenced by contributions from almost all of the budget terms. For the strong FPG case in particular, production due to both the mean and the fluctuating strain rates begins to play a significant role in the near-wall transport of the streamwise turbulent heat flux, and their inclusion or modeling may be required to accurately predict turbulent heat fluxes for a strong FPG.

Reynolds stress↗

NASA NTRS1989

Numerical investigation of an internal layer in turbulent flow over a curved hill

The development of an internal layer in a turbulent boundary layer flow over a curved hill is investigated numerically. The turbulence field of the boundary layer flow over the curved hill is compared with that of a turbulent flow over a symmetric airfoil (which has the same geometry as the curved hill except that the leading and trailing edge plates were removed) to study the influence of the strongly curved surface on the turbulence field. The turbulent flow equations are solved by a control-volume based finite difference method. The turbulence is described by a multiple-time-scale turbulence model supplemented with a near-wall turbulence model. Computational results for the mean flow field (pressure distributions on the walls, wall shearing stresses and mean velocity profiles), the turbulence structure (Reynolds stress and turbulent kinetic energy profiles), and the integral parameters (displacement and momentum thicknesses) compared favorably with the measured data. Computational results show that the internal layer is a strong turbulence field which is developed beneath the external boundary layer and is located very close to the wall. Development of the internal layer was more obviously observed in the Reynolds stress profiles and in the turbulent kinetic energy profiles than in the mean velocity profiles. In this regard, the internal layers is significantly different from wall-bounded simple shear layers in which the mean velocity profile characterizes the boundary layer most distinguishably. Development of such an internal layer, characterized by an intense turbulence field, is attributed to the enormous mean flow strain rate caused by the streamline curvature and the strong pressure gradient. In the turbulent flow over the curved hill, the internal layer begin to form near the forward corner of the hill, merges with the external boundary layer, and develops into a new fully turbulent boundary layer as the fluid flows in the downstream direction. For the flow over the symmetric airfoil, the boundary layer began to form from almost the same location as that of the curved hill, grew in its strength, and formed a fully turbulent boundary layer from mid-part of the airfoil and in the downstream region. Computational results also show that the detailed turbulence structure in the region very close to the wall of the curved hill is almost the same as that of the airfoil in most of the curved regions except near the leading edge. Thus the internal layer of the curved hill and the boundary layer of the airfoil were also almost the same. Development of the wall shearing stress and separation of the boundary layer at the rear end of the curved hill mostly depends on the internal layer and is only slightly influenced by the external boundary layer flow.

Kim, S-W.↗

DOE OSTI2026

Micromechanical and fatigue in situ synchrotron characterization of an additively manufactured superalloy with porosity

Additive manufacturing (AM) has the potential to transform component production, but its widespread adoption is constrained by defects, such as pores, that compromise structural integrity. Here, this study investigates the influence of porosity on the micromechanical and fatigue response of AM Inconel 718 (IN718), a widely used aerospace superalloy. One baseline specimen with minimal stochastic porosity and another intentionally seeded with lack of fusion (LOF) pores were examined using high-energy X-ray diffraction microscopy (HEDM) and micro-computed tomography during cyclic loading. Fatigue cracks in the LOF specimen initiated more frequently and at lower cycle counts than in the baseline specimen. The number fraction of fatigue cracks that grew was comparatively higher in the LOF specimen. Grain-level metrics, including stress and diffraction spot widths, were quantified using far-field HEDM. Across the thousands of grains detected in both specimens, the pores in the LOF specimen increased the variability of stress and spot width evolution in the azimuthal direction, the latter serving as a surrogate measure of plastic deformation. However, no correlations emerged between these metrics and grain proximity to fatigue crack initiation sites or pores, underscoring the limitations of grain-averaged metrics for predicting fatigue. Nonetheless, the rich dataset reported here provides a foundation for future modeling efforts.

High-energy X-ray diffraction microscopy↗

NASA NTRS2008

Turbulence Model Behavior in Low Reynolds Number Regions of Aerodynamic Flowfields

The behaviors of the widely-used Spalart-Allmaras (SA) and Menter shear-stress transport (SST) turbulence models at low Reynolds numbers and under conditions conducive to relaminarization are documented. The flows used in the investigation include 2-D zero pressure gradient flow over a flat plate from subsonic to hypersonic Mach numbers, 2-D airfoil flow from subsonic to supersonic Mach numbers, 2-D subsonic sink-flow, and 3-D subsonic flow over an infinite swept wing (particularly its leading-edge region). Both models exhibit a range over which they behave transitionally in the sense that the flow is neither laminar nor fully turbulent, but these behaviors are different: the SST model typically has a well-defined transition location, whereas the SA model does not. Both models are predisposed to delayed activation of turbulence with increasing freestream Mach number. Also, both models can be made to achieve earlier activation of turbulence by increasing their freestream levels, but too high a level can disturb the turbulent solution behavior. The technique of maintaining freestream levels of turbulence without decay in the SST model, introduced elsewhere, is shown here to be useful in reducing grid-dependence of the model's transitional behavior. Both models are demonstrated to be incapable of predicting relaminarization; eddy viscosities remain weakly turbulent in accelerating or laterally-strained boundary layers for which experiment and direct simulations indicate turbulence suppression. The main conclusion is that these models are intended for fully turbulent high Reynolds number computations, and using them for transitional (e.g., low Reynolds number) or relaminarizing flows is not appropriate.

Rumsey, Christopher L.↗

NASA NTRS2008

Turbulence Model Behavior in Low Reynolds Number Regions of Aerodynamic Flowfields

The behaviors of the widely-used Spalart-Allmaras (SA) and Menter shear-stress transport (SST) turbulence models at low Reynolds numbers and under conditions conducive to relaminarization are documented. The flows used in the investigation include 2-D zero pressure gradient flow over a flat plate from subsonic to hypersonic Mach numbers, 2-D airfoil flow from subsonic to supersonic Mach numbers, 2-D subsonic sink-flow, and 3-D subsonic flow over an infinite swept wing (particularly its leading-edge region). Both models exhibit a range over which they behave 'transitionally' in the sense that the flow is neither laminar nor fully turbulent, but these behaviors are different: the SST model typically has a well-defined transition location, whereas the SA model does not. Both models are predisposed to delayed activation of turbulence with increasing freestream Mach number. Also, both models can be made to achieve earlier activation of turbulence by increasing their freestream levels, but too high a level can disturb the turbulent solution behavior. The technique of maintaining freestream levels of turbulence without decay in the SST model, introduced elsewhere, is shown here to be useful in reducing grid-dependence of the model's transitional behavior. Both models are demonstrated to be incapable of predicting relaminarization; eddy viscosities remain weakly turbulent in accelerating or laterally-strained boundary layers for which experiment and direct simulations indicate turbulence suppression. The main conclusion is that these models are intended for fully turbulent high Reynolds number computations, and using them for transitional (e.g., low Reynolds number) or relaminarizing flows is not appropriate.

Rumsey, Christopher L.↗

NASA NTRS1993

Evaluation of advanced materials through experimental mechanics and modelling

Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental technique and finite element analysis. Experimentally, the digital image correlation technique is employed to measure the displacement field. It is done by comparing two digitized images, before and after loading. Numerically, the finite element program, ABAQUS (version 5.2), is used to analyze the stress and strain field. It takes advantage of the high speed and huge memory size of modern supercomputer, CRAY Y-MP, at NASA Marshall Space Flight Center.

Yang, Yii-Ching↗

DOE OSTI2020

The weakly nonlinear response and nonaffine interpretation of the Johnson–Segalman/Gordon–Schowalter model

We derive new analytical solutions for the non-affine Johnson-Segalman/Gordon-Schowalter (JS/GS) constitutive equation with a general relaxation kernel in medium-amplitude oscillatory shear (MAOS) deformation. The results show time-strain separable (TSS) nonlinearity, therefore providing new physically-meaningful interpretation to the heuristic TSS nonlinear parameter in MAOS. The upper-convected, lower-convected, and corotational Maxwell models are all subsets of the results presented here. The model assumes that the microscale elements causing stress in the material slip compared to the continuum deformation. We introduce a visualization of the non-affine deformation field that acts on stress-generating elements to reinforce the hysical interpretation of the JS/GS class of models. Lastly, a case study is presented where previously published results, from fitting TSS models to MAOS data, can be re-interpreted based on the concept of non-affine motion of the JS/GS framework.

36 MATERIALS SCIENCE↗

NASA NTRS1996

[?]Nonlinear Issues in the Aerothermochemistry of Gases and Materials and the Associated Physics and Dynamics of Interfaces

Our research and technology are focused on nonlinear issues in the aerothermochemistry of gases and materials and the associated physics and dynamics of interfaces. Our program is now organized to aggressively support the NASA Aeronautics Enterprise so as to: (a) develop a new generation of environmentally compatible, economic subsonic aircraft; (b) develop the technology base for an economically viable and environmentally compatible high-speed civil transport; (c) develop the technology options for new capabilities in high-performance aircraft; (d) develop hypersonic technologies for air-breathing flight; and (e) develop advanced concepts, understanding of physical phenomena, and theoretical, experimental, and computational tools for advanced aerospace systems. The implications from our research for aeronautical and aerospace technology have been both broad and deep. For example, using advanced computational techniques, we have determined exact solutions for the Schrodinger equation in electron-molecule scattering allowing us to evaluate atmospheric models important to reentry physics. We have also found a new class of exact solutions for the Navier Stokes equations. In experimental fluid dynamics, we have found explicit evidence of turbulence modification of droplet sizes in shock tube flow with condensation. We have developed a new diagnostic tool for the direct estimation of flow velocities at MHz sampling rates in quasi-one dimensional turbulent flow. This procedure suggests an unexpected confirmation of the possibility of 'natural' closure in Reynolds stresses with deep implications for the development of turbulent models. A transient increase is observed in both the spectral energy decay rate and the degree of chaotic complexity at the interface of a shock wave and a turbulent ionized gas. Even though the gas is apparently brought to rest by the shock wave, no evidence is found either of the expected relaminarization. A unique diamond-shaped nozzle has been designed for a detailed investigation of the effect of significant streamwise vorticity on the acoustic and IR characteristics of supersonic jets. Our results provide convincing evidence of the significant effect of vorticity on the far-field noise for the diamond jet as compared to the conventional round jets. We have found that the countercurrent shear layer mixes much more efficiently than conventional coflowing shear layers. We also developed the fluid thrust vectoring procedures which use counter flow to vector a jet. Our materials research has shown that the steep stress gradients at the fiber-matrix interface could be the primary cause of interface cracks after the processing of metallic and intermetallic matrix composites. New techniques have been evolved for: the microcharacterization of materials including microplastic strain and, point by point, the misorientation and plasticity for matrix composites; thermally induced stress measurements and load relaxation; the growth and characterization of metallic matrix composite interfaces; and for the growth of ferrite materials by pulsed laser deposition. The FAMU commitment to the HBCU Research Center also continues to be broad and deep.

Johnson, Joseph A., III↗

DOE OSTI2021

Crystal plasticity model of residual stress in additive manufacturing using the element elimination and reactivation method

Selective laser melting is receiving increasing interest as an additive manufacturing technique. Residual stresses induced by the large temperature gradients and inhomogeneous cooling process can favour the generation of cracks. In this work, a crystal plasticity finite element model is developed to simulate the formation of residual stresses and to understand the correlation between plastic deformation, grain orientation and residual stresses in the additive manufacturing process. The temperature profile and grain structure from thermal-fluid flow and grain growth simulations are implemented into the crystal plasticity model. An element elimination and reactivation method is proposed to model the melting and solidification and to reinitialize state variables, such as the plastic deformation, in the reactivated elements. The accuracy of this method is judged against previous method based on the stiffness degradation of liquid regions by comparing the plastic deformation as a function of time induced by thermal stresses. The method is used to investigate residual stresses parallel and perpendicular to the laser scan direction, and the correlation with the maximum Schmid factor of the grains along those directions. The magnitude of the residual stress can be predicted as a function of the depth, grain orientation and position with respect to the molten pool. The simulation results are directly comparable to X-ray diffraction experiments and stress–strain curves.

316 stainless steel↗

DOE OSTI2026

Long-Length SiC/SiC Tube Irradiation Experiment at LWR Temperatures Inserted into HFIR

This report describes the pre-irradiation characterization and successful assembly of a High Flux Isotope Reactor (HFIR) irradiation experiment designed to assess radiation-induced lateral bowing of silicon carbide fiber–reinforced, silicon carbide matrix composite (SiC/SiC) components under a radial fast neutron flux gradient at representative light-water reactor (LWR) temperatures of approximately 300 °C. The over-arching goal of this work is to validate thermomechanical models of SiC/SiC composite fuel assembly distortion used to predict the extent of lateral bowing and dose at which bowing reaches a maximum value. Ultimately, these models are used to ensure that fuel assembly distortion does not block coolant channels, interfere with control rod/blade movements, and/or impact local reactivity. The experiment contains six cladding tube specimens that are approximately 558.5 mm long with representative pressurized water reactor (PWR) outer and inner diameters of 9.5 mm and 7.5 mm, respectively. The specimens were thoroughly characterized prior to irradiation using traditional dimensional inspection and surface profilometry so that these measurements can later be compared with similar measurements that will be made post-irradiation to determine radiation-induced deformations. Furthermore, fine engraving markers were inscribed along the outer surfaces of the specimen and mapped using analytic photography and a three-dimensional stage. This technique allowed for accurate measurements of the marker spacings, which can be compared with similar measurements that will be made post-irradiation to provide local radiation-induced strain mapping. A light curtain optical micrometer was also employed to measure the pre-irradiation bowing of each specimen. The experiment was successfully assembled and inserted into position VXF-19 for HFIR cycle 516, which began May 12, 2026. The experiment will be removed after cycle 519, which is currently scheduled to end in December 2026.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2002

Thermostructural Analysis of Carbon Cloth Phenolic Material Tested at the Laser Hardened Material Evaluation Laboratory

RSRM nozzle liner components have been analyzed and tested to explore the occurrence of anomalous material performance known as pocketing erosion. Primary physical factors that contribute to pocketing seem to include the geometric permeability, which governs pore pressure magnitudes and hence load, and carbon fiber high temperature tensile strength, which defines a material limiting capability. The study reports on the results of a coupled thermostructural finite element analysis of Carbon Cloth Phenolic (CCP) material tested at the Laser Hardened Material Evaluation Laboratory (the LHMEL facility). Modeled test configurations will be limited to the special case of where temperature gradients are oriented perpendicular to the composite material ply angle. Analyses were conducted using a transient, one-dimensional flow/thermal finite element code that models pore pressure and temperature distributions and in an explicitly coupled formulation, passes this information to a 2-dimensional finite element structural model for determination of the stress/deformation behavior of the orthotropic fiber/matrix CCP. Pore pressures are generated by thermal decomposition of the phenolic resin which evolve as a multi-component gas phase which is partially trapped in the porous microstructure of the composite. The nature of resultant pressures are described by using the Darcy relationships which have been modified to permit a multi-specie mass and momentum balance including water vapor condensation. Solution to the conjugate flow/thermal equations were performed using the SINDA code. Of particular importance to this problem was the implementation of a char and deformation state dependent (geometric) permeability as describing a first order interaction between the flow/thermal and structural models. Material property models are used to characterize the solid phase mechanical stiffness and failure. Structural calculations were performed using the ABAQUS code. Iterations were made between the two codes involving the dependent variables temperature, pressure and across-ply strain level. Model results comparisons are made for three different surface heat rates and dependent variable sensitivities discussed for the various cases.

Clayton, J. Louie↗

NASA NTRS1996

A Thermostructural Analysis of a Diboride Composite Leading Edge

In an effort to support the design of zirconium diboride composite leading edges for hypersonic vehicles, a finite element model (FEM) of a prototype leading edge was created and finite element analysis (FEA) was employed to assess its thermal and structural response to aerothermal boundary conditions. Unidirectional material properties for the structural components of the leading edge, a continuous fiber reinforced diboride composite, were computed with COSTAR. These properties agree well with those experimentally measured. To verify the analytical approach taken with COSMOS/M, an independent FEA of one of the leading edge assembly components was also done with COSTAR. Good agreement was obtained between the two codes. Both showed that a unidirectional lay-up had the best margin of safety for a simple loading case. Both located the maximum stress in the same region and ply. The magnitudes agreed within 4 percent. Trajectory based aerothermal heating was then applied to the leading edge assembly FEM created with COSMOS/M to determine steady state temperature response, displacement, stresses, and contact forces due to thermal expansion and thermal strains. Results show that the leading edge stagnation line temperature reached 4700 F. The maximum computed failure index for the laminated composite components peaks at 4.2, and is located at the bolt flange in layer 2 of the side bracket. The temperature gradient in the tip causes a compressive stress of 279 ksi along its width and substantial tensile stresses within its depth.

Kowalski, Tom↗

DOE OSTI2023

Finding simplicity: unsupervised discovery of features, patterns, and order parameters via shift-invariant variational autoencoders *

Abstract Recent advances in scanning tunneling and transmission electron microscopies (STM and STEM) have allowed routine generation of large volumes of imaging data containing information on the structure and functionality of materials. The experimental data sets contain signatures of long-range phenomena such as physical order parameter fields, polarization, and strain gradients in STEM, or standing electronic waves and carrier-mediated exchange interactions in STM, all superimposed onto scanning system distortions and gradual changes of contrast due to drift and/or mis-tilt effects. Correspondingly, while the human eye can readily identify certain patterns in the images such as lattice periodicities, repeating structural elements, or microstructures, their automatic extraction and classification are highly non-trivial and universal pathways to accomplish such analyses are absent. We pose that the most distinctive elements of the patterns observed in STM and (S)TEM images are similarity and (almost-) periodicity, behaviors stemming directly from the parsimony of elementary atomic structures, superimposed on the gradual changes reflective of order parameter distributions. However, the discovery of these elements via global Fourier methods is non-trivial due to variability and lack of ideal discrete translation symmetry. To address this problem, we explore the shift-invariant variational autoencoders (shift-VAEs) that allow disentangling characteristic repeating features in the images, their variations, and shifts that inevitably occur when randomly sampling the image space. Shift-VAEs balance the uncertainty in the position of the object of interest with the uncertainty in shape reconstruction. This approach is illustrated for model 1D data, and further extended to synthetic and experimental STM and STEM 2D data. We further introduce an approach for training shift-VAEs that allows finding the latent variables that comport to known physical behavior. In this specific case, the condition is that the latent variable maps should be smooth on the length scale of the atomic lattice (as expected for physical order parameters), but other conditions can be imposed. The opportunities and limitations of the shift VAE analysis for pattern discovery are elucidated.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

A source-sink model of the generation of plate tectonics from non-Newtonian mantle flow

A model of mantle convection which generates plate tectonics requires strain rate- or stress-dependent rheology in order to produce strong platelike flows with weak margins as well as strike-slip deformation and plate spin (i.e., toroidal motion). Here, we employ a simple model of source-sink driven surface flow to determine the form of such a rheology that is appropriate for Earth's present-day plate motions. In this model, lithospheric motion is treated as shallow layer flow driven by sources and sinks which correspond to spreading centers and subduction zones, respectively. Two plate motion models are used to derive the source sink field. As originally implied in the simpler Cartesian version of this model, the classical power law rheologies do not generate platelike flows as well as the hypothetical Whitehead-Gans stick-slip rheology (which incorporates a simple self-lubrication mechanism). None of the fluid rheologies examined, however, produce more than approximately 60% of the original maximum shear. For either plate model, the viscosity fields produced by the power law rheologies are diffuse, and the viscosity lows over strike-slip shear zones or pseudo-margins are not as small as over the prescribed convergent-divergent margins. In contrast, the stick-slip rheology generates very platelike viscosity fields, with sharp gradients at the plate boundaries, and margins with almost uniformly low viscosity. Power law rheologies with high viscosity contrasts, however, lead to almost equally favorable comparisons, though these also yield the least platelike viscosity fields. This implies that the magnitude of toroidal flow and platelike strength distributions are not necessarily related and thus may present independent constraints on the determination of a self-consistent plate-mantle rheology.

Bercovici, David↗

DOE OSTI2022

FutureTense

Protective vaccines and reliable diagnostics are essential tools for controlling viral diseases. However, the efficacy of these tools can be diminished by mutations in viral genomes. The delay between the emergence of new viral strains and the redesign of vaccines and diagnostics allows for continued viral transmission. Is it possible to address this challenge by computationally predicting viral genome sequence evolution? Can we “future-proof” vaccines and diagnostics by targeting both current and anticipated future sequence variants? While predicting viral evolution is still an unsolved, “grand challenge” problem in biology, the large, and rapidly growing, number of SARS-CoV-2 genome sequences provide an opportunity to quantify the ability of machine learning to predict viral genome sequence evolution. Towards this end, we have developed a simple computational model for predicting viral evolution at the level of individual nucleotides. The key metric for quantifying the per-base, prediction accuracy for viral evolution is the Mann-Whitney U statistic (or, equivalently, the area under the receiver operator curve). Since the Mann-Whitney U statistic is not a differentiable function, existing deep leaning packages (like Pytorch and Keras/TensorFlow) are not useful, as they require that the accuracy metric/objective function be analytically differentiable with respect to the model parameters. To overcome this challenge, we have implemented custom software, “FutureTense”, that can train a machine learning model by maximizing the non-differentiable Mann-Whitney U statistic. This software trains a machine learning model by exploring along the direction of the discrete gradient of the Mann-Whitney U statistic in the model parameter space. Parallel computing and genome sequence-specific optimizations are used to accelerate model training. The resulting machine learning model learns the observed high C->U mutation rates in the SARS-CoV-2 genome (which are potentially induced by host defenses) and provides prediction accuracies that are significantly better than one would expect from random chance. While predicting viral evolution is still quite far from a solved problem, the surprising performance of this simple model gives hope that the accuracy of predicting viral genome evolution can be further increased by more sophisticated approaches.

Gans, Jason↗

DOE OSTI2023

Combining synchrotron X-ray diffraction, mechanistic modeling and machine learning for in situ subsurface temperature quantification during laser melting

Laser melting, such as that encountered during additive manufacturing, produces extreme gradients of temperature in both space and time, which in turn influence microstructural development in the material. Qualification and model validation of the process itself and the resulting material necessitate the ability to characterize these temperature fields. However, well established means to directly probe the material temperature below the surface of an alloy while it is being processed are limited. To address this gap in characterization capabilities, a novel means is presented to extract subsurface temperature-distribution metrics, with uncertainty, from in situ synchrotron X-ray diffraction measurements to provide quantitative temperature evolution data during laser melting. Temperature-distribution metrics are determined using Gaussian process regression supervised machine-learning surrogate models trained with a combination of mechanistic modeling (heat transfer and fluid flow) and X-ray diffraction simulation. The trained surrogate model uncertainties are found to range from 5 to 15% depending on the metric and current temperature. The surrogate models are then applied to experimental data to extract temperature metrics from an Inconel 625 nickel superalloy wall specimen during laser melting. The maximum temperatures of the solid phase in the diffraction volume through melting and cooling are found to reach the solidus temperature as expected, with the mean and minimum temperatures found to be several hundred degrees less. The extracted temperature metrics near melting are determined to be more accurate because of the lower relative levels of mechanical elastic strains. However, uncertainties for temperature metrics during cooling are increased due to the effects of thermomechanical stress.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Large eddy simulation of lean blow-off in swirl-stabilized flame with the subgrid dissipation concept

The lean blow-off mechanism of the premixed swirl flame is numerically investigated by large eddy simulation (LES) with the subgrid dissipation concept (SDC) combustion model. Three simulated cases cover stable, near blow-off, and transient conditions. Compared with the experiment, the LES-SDC approach captures the flow and combustion features for stable and near blow-off conditions. More importantly, the predictions of the blowoff procedure and duration agree satisfactorily with the experiment, indicating that the LES-SDC approach is a promising tool for predicting strong, unsteady turbulent combustion processes. Further, the numerical results are used to investigate the blow-off mechanism. Two stages in the blow-off procedure are specified. The first is the necking and extinction of the downstream flame surface, and the second is the shrinking of the upstream flame surface. The blow-off mechanism is well explained by the theory of stretched flame extinction. At the end of the recirculation zone, the large negative radial velocity pushes the flame to the central line. The combustion process here can be abstracted as the stretched counter-flame of the reactant-reactant configuration. The excessive flame stretch dominates the flame extinction and triggers the blow-off event. The upstream flame resists the intense stretch with the help of hot product recirculation, and the combustion here can be idealized as the counter-flame of the reactant-product configuration. The alignment of the temperature gradient and flow velocity, together with the excessive stretch, clearly indicates the tendency of flame local extinction. A Damköhler number-based blow-off criterion is raised from the mean flow strain rate and laminar flame bulk extinction strain rate.

42 ENGINEERING↗