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503 records · Page 28

Determination of single crystal thermal expansion in Uranium-6wt%Niobium shape memory alloy using in-situ diffraction and modeling of textured polycrystalline samples

In-situ neutron diffraction and ex-situ dilatometry experiments were performed on a chemically banded, quenched uranium-6wt% niobium shape memory alloy to study the impact of deformation-(detwinning-) induced texture on the evolution of thermally induced strains (and associated stresses). Thermal heating and cooling cycles between 5K and 473K were performed in-situ with neutron diffraction, and the lattice strain evolution is reported for the observed monoclinic α" phase. Comparisons between the measured diffraction strains and macroscopic dilatometry experiments reveal relationships between micro- and macro-level thermal expansion. Softening of the texture during heating suggests that twin boundary motion can accommodate the large internal thermal strains which are approximately 2% greater than that typically observed during the 175K heating interval used to age more randomly oriented polycrystalline material. Assuming weak constraint of neighboring grains in randomly textured polycrystals, the single crystal thermal expansion tensor is extracted from measurements of lattice strains over the range 5K to 473K. Predictions of polycrystalline thermal expansion, based upon this single crystal thermal expansion tensor, are shown to compare favorably with bulk thermal expansion observations of the as quenched microstructure. However, such a lower-bound estimate is insufficient to explain all aspects of the behavior of the textured material, where the matrix is not isotropic. In conclusion, it is hypothesized that relaxation processes which occur within the quenched microstructure during heating are responsible for the distinct thermal expansion behavior observed during the initial heating cycle compared to cooling and subsequent cycling.

36 MATERIALS SCIENCE↗

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↗

Viscoelastic relaxation and topological fluctuations in glass-forming liquids

In this study, a method for characterizing the topological fluctuations in liquids is proposed. This approach exploits the concept of the weighted gyration tensor of a collection of particles and permits the definition of a local configurational unit (LCU). The first principal axis of the gyration tensor serves as the director of the LCU, which can be tracked and analyzed by molecular dynamics simulations. Analysis of moderately supercooled Kob–Andersen mixtures suggests that orientational relaxation of the LCU closely follows viscoelastic relaxation and exhibits a two-stage behavior. The slow relaxing component of the LCU corresponds to the structural, Maxwellian mechanical relaxation. Additionally, it is found that the mean curvature of the LCUs is approximately zero at the Maxwell relaxation time with the Gaussian curvature being negative. This observation implies that structural relaxation occurs when the configurationally stable and destabilized regions interpenetrate each other in a bicontinuous manner. Finally, the mean and Gaussian curvatures of the LCUs can serve as reduced variables for the shear stress correlation, providing a compelling proof of the close connection between viscoelastic relaxation and topological fluctuations in glass-forming liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A High-Throughput Solver for Marginalized Graph Kernels on GPU

Here, we present the design and optimization of a solver for efficient and high-throughput computation of the marginalized graph kernel on General Purpose GPUs. The graph kernel is computed using the conjugate gradient method to solve a generalized Laplacian of the tensor product between a pair of graphs. To cope with the large gap between the instruction throughput and the memory bandwidth of the GPUs, our solver forms the graph tensor product on-the-fly without storing it in memory. This is achieved by using threads in a warp cooperatively to stream the adjacency and edge label matrices of individual graphs by small square matrix blocks called tiles, which are then staged in registers and the shared memory for later reuse. Warps across a thread block can further share tiles via the shared memory to increase data reuse. We exploit the sparsity of the graphs hierarchically by storing only non-empty tiles using a coordinate format and nonzero elements within each tile using bitmaps. We propose a new partition-based reordering algorithm for aggregating nonzero elements of the graphs into fewer but denser tiles to further exploit sparsity. We carry out extensive theoretical analyses on the graph tensor product primitives for tiles of various density and evaluate their performance on synthetic and real-world datasets. Our solver delivers three to four orders of magnitude speedup over existing CPU-based solvers such as GraKeL and GraphKernels. The capability of the solver enables kernel-based learning tasks at unprecedented scales.

97 MATHEMATICS AND COMPUTING↗

Machine-Learning-Based Multiscale Methods for 3D Modelling of Granular Materials by Incorporating History-Dependent State Variables

Over the past decades, the prevalence of machine learning (ML) methods has made the development of ML-based constitutive models for granular materials undoubtedly a popular subject. Numerous studies have been made to feature the loading path or history-dependent stress-strain response of granular media using neural networks. In this work, a novel finite element method (FEM)–ML multiscale approach was developed by incorporating internal variables to improve the simulation accuracy of 3D history-dependent granular materials for the first time. To this end, a surrogate constitutive model based on the single-step-based multi-layer perceptron (MLP) neural network was used to replace representative volume element (RVE) simulations conducted by the discrete element method (DEM) in the multiscale FEM–DEM approach. Although the prediction principle of the MLP aligns with the FEM algorithm, artificially added internal variables are required to differentiate the loading history. To address this issue, history variables associated with the Frobenius norm are proposed to be fed into the MLP coupled with the strain tensor to extract the history-dependent behaviour of granular assemblies. The developed FEM–ML approach was demonstrated in 3D conventional triaxial compression (CTC) simulations. Compared to the multiscale FEM–DEM approach, the proposed FEM–ML method exhibits a significantly improved computational efficiency.

granular materials↗

Demonstration of CFD to support the coupled analysis of a reactor pressure vessel subjected to pressurized thermal shock

The structural components that comprise nuclear reactors and their supporting structures are subjected to harsh operating environments that can challenge their integrity, especially after exposure for extended duration or under accident condition. As one of the most significant components of a reactor, the Reactor Pressure Vessel (RPV) is exposed to an aggressive environment during the operation time (e.g. more than 40 years). Aging degradation mechanisms (e.g. thermo-fatigue) could grow initial defects up to a critical size, increasing the susceptibility to failure in the RPV. The conventional methods are mostly based on simple crack and structure geometries. Very limited studies consider the real conditions of the RPV subjected to a thermal shock due to a Loss of Coolant Accident (LOCA). During a LOCA event, the most severe conditions take place when the emergency core cooling (ECC) water is injected inside the cold legs filled initially with hotter water and/or steam. The rapid cooling of the down-comer and the internal RPV surface followed probably by re-pressurization of the RPV causes large temperature gradients and variation of pressure which induces thermal-mechanical stresses. In order to develop the model for integrity assessment of a reactor pressure vessel (RPV) subjected to pressurized thermal shock (PTS), a multi-physics simulation, which includes the thermo-hydraulic, thermo-mechanical and fracture mechanics analyses is necessary. The prediction of the temperature field is achieved by using computational fluid dynamics (CFD) simulation. In this report, a demonstration CFD standalone simulation is performed to support coupled analysis for Reactor Pressure Vessel (RPV) subjected to Pressurized Thermal Shock (PTS). The study use a simplified computational domain to represents a real RPV. The purpose of the study is to demonstrate the transient temperature response of RPV to ECC injection. The CFD model is built in a robust and efficient way for further coupled calculation. The next steps of this work, including the coupled thermal and tensor mechanics capabilities using Cardinal are expected to be complete by the end of FY21 for the demo problem. After this, into FY22, the capability will be demonstrated for a realistic RPV.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

In situ study of microstructure evolution and α → ω phase transition in annealed and pre-deformed Zr under hydrostatic loading

The detailed study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible α → ω phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α → ω initiates at lower pressure for a pre-deformed sample but for a volume fraction of ω Zr, c > 0.7, a larger volume fraction is observed for the annealed sample. This implies that the proportionality between the athermal resistance to the transformation and the yield strength in the continuum phase transformation theory is invalid; an advanced version of the theory is outlined. Phenomenological plasticity theory under hydrostatic loading is outlined in terms of microstructural parameters, and plastic strain is estimated. During transformation, the first rule is suggested, i.e., the average domain size, microstrain, and dislocation density in ω Zr for c < 0.8 are functions of the volume fraction, c of ω Zr only, which are independent of the plastic strain tensor prior to transformation and pressure. The microstructure is not inherited during phase transformation. Surprisingly, for the annealed sample, the final dislocation density and the average microstrain after pressure release in the ω phase are larger than for the severely pre-deformed sample. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions.

36 MATERIALS SCIENCE↗

Mechanical form factors and densities of nonrelativistic fermions

The hadron physics community has been actively debating the interpretation of so-called mechanical properties of hadrons. Nonrelativistic quantum-mechanical systems like the hydrogen atom have been appealed to in these debates as analogies. Since such appeals are likely to continue, it is important to have Galilei-covariant expressions for matrix elements of the energy-momentum tensor. In this work, I obtain Galilei-covariant breakdowns of such matrix elements into mechanical form factors, with a special focus on spin-half states. I additionally study the spatial densities associated with these form factors, using the pilot wave interpretation to guide their breakdown into contributions from internal structure and from quantum-mechanical effects such as wave packet dispersion. For completeness, I also obtain nonrelativistic Breit frame densities.

form factors↗

Sound Radiation from a Turbulent Boundary Layer

If the restriction of incompressibility in the turbulence problem is relaxed, the phenomenon of energy radiation in the form of sound from the turbulent zone arises. In order to calculate this radiated energy, it is shown that new statistical quantities, such as time-space correlation tensors, have to be known within the turbulent zone in addition to the conventional quantities. For the particular case of the turbulent boundary layer, indications are that the intensity of radiation becomes significant only in supersonic flows. Under these conditions, the recent work of Phillips is examined together with some experimental findings of the author. It is shown that the qualitative features of the radiation field (intensity, directionality) as predicted by the theory are consistent with the measurements; however, even for the highest Mach number flow, some of the assumptions of the asymptotic theory are not yet satisfied in the experiments. Finally, the question of turbulence damping due to radiation is discussed, with the result that in the Mach number range covered by the experiments, the energy lost from the boundary layer due to radiation is a small percentage of the work done by the wall shearing stresses.

TURBULENT BOUNDARY LAYER↗

Proton internal pressure from deeply virtual Compton scattering on collider kinematics

Abstract The unique experimental connection to the QCD energy–momentum tensor offered by generalised parton distributions has been strongly highlighted in the past few years with attempts to extract the pressure and shear forces distributions within the nucleon. If, in principle, this can be performed in a model independent way from experimental data, in practice, the current limited precision and kinematic coverage make such an extraction very challenging. Moreover, the limitation to a leading-order description in the strong coupling of the data has provided only an indirect and weakly sensitive access to gluon degrees of freedom, solely through their mixing to quarks via evolution. In this paper we address this issue by providing a next-to-leading order formalism allowing a reanalysis of global fits with genuine gluonic degrees of freedom. In addition, we provide an estimate of the reduction in uncertainty that could stem from the extended kinematic range relevant for the future Electron Ion Collider. Finally, we stress the connection between the analysis of the dispersion relation in terms of generalised parton distributions and the deconvolution problem.

Dutrieux, H. (ORCID:0000000183344885)↗

A fast Fourier transform-based mesoscale field dislocation mechanics study of grain size effects and reversible plasticity in polycrystals

A numerical implementation of a non-local polycrystal plasticity theory based on a mesoscale version of the field dislocation mechanics theory (MFDM) of Acharya and Roy (2006) is presented using small-strain elasto-viscoplastic fast Fourier transform-based (EVPFFT) algorithm developed by Lebensohn et al. (2012). In addition to considering plastic flow and hardening only due to SSDs (statistically stored dislocations) as in the classic EVPFFT framework, the proposed method accounts for the evolution of GND (geometrically necessary dislocations) densities solving a hyperbolic-type partial differential equation, and GND effects on both plastic flow and hardening. This allows consideration of an enhanced strain-hardening law that includes the effect of the GND density tensor. The numerical implementation of a reduced version of the MFDM is presented in the framework of the FFT-based augmented Lagrangian procedure of Michel et al. (2001). A Finite Differences scheme combined with discrete Fourier transforms is applied to solve both incompatibility and equilibrium equations. The numerical procedure named MFDM-EVPFFT is used to perform full field simulations of polycrystal plasticity considering different grain sizes and their mechanical responses during monotonic tensile and reversible tension-compression tests. Using Voronoi tessellation and periodic boundary conditions, voxelized representative volume elements (RVEs) with different grain sizes are generated. With MFDM-EVPFFT, a Hall-Petch type scaling law is obtained in contrast with the conventional crystal plasticity EVPFFT. In the case of reversible plasticity, a stronger Bauschinger effect is observed with the MFDM-EVPFFT approach in comparison with conventional EVPFFT. Here, the origin of these differences is analyzed in terms of heterogeneity, GND density and stress evolutions during the compression stage.

36 MATERIALS SCIENCE↗

Scientific machine learning for modeling and simulating complex fluids

The formulation of rheological constitutive equations—models that relate internal stresses and deformations in complex fluids—is a critical step in the engineering of systems involving soft materials. While data-driven models provide accessible alternatives to expensive first-principles models and less accurate empirical models in many engineering disciplines, the development of similar models for complex fluids has lagged. The diversity of techniques for characterizing non-Newtonian fluid dynamics creates a challenge for classical machine learning approaches, which require uniformly structured training data. Consequently, early machine-learning based constitutive equations have not been portable between different deformation protocols or mechanical observables. Here, we present a data-driven framework that resolves such issues, allowing rheologists to construct learnable models that incorporate essential physical information, while remaining agnostic to details regarding particular experimental protocols or flow kinematics. These scientific machine learning models incorporate a universal approximator within a materially objective tensorial constitutive framework. By construction, these models respect physical constraints, such as frame-invariance and tensor symmetry, required by continuum mechanics. We demonstrate that this framework facilitates the rapid discovery of accurate constitutive equations from limited data and that the learned models may be used to describe more kinematically complex flows. This inherent flexibility admits the application of these “digital fluid twins” to a range of material systems and engineering problems. We illustrate this flexibility by deploying a trained model within a multidimensional computational fluid dynamics simulation—a task that is not achievable using any previously developed data-driven rheological equation of state.

Science & Technology - Other Topics↗

Critical assessment of Reynolds stress turbulence models using homogeneous flows

In modeling the rapid part of the pressure correlation term in the Reynolds stress transport equations, extensive use has been made of its exact properties which were first suggested by Rotta. These, for example, have been employed in obtaining the widely used Launder, Reece and Rodi (LRR) model. Some recent proposals have dropped one of these properties to obtain new models. We demonstrate, by computing some simple homogeneous flows, that doing so does not lead to any significant improvements over the LRR model and it is not the right direction in improving the performance of existing models. The reason for this, in our opinion, is that violation of one of the exact properties can not bring in any new physics into the model. We compute thirteen homogeneous flows using LRR (with a recalibrated rapid term constant), IP and SSG models. The flows computed include the flow through axisymmetric contraction; axisymmetric expansion; distortion by plane strain; and homogeneous shear flows with and without rotation. Results show that for most general representation for a model linear in the anisotropic tensor, performs either better or as good as the other two models of the same level.

Shabbir, Aamir↗

Modeling and simulation of a turbulent far wake

Work continued on two projects which had been started during previous years. Both projects involve calculations of the subsonic, turbulent far wake of a two-dimensional object at a Reynolds number of 1000 (based on wake momentum thickness). This flow was used as a test case for direct comparison of various turbulence models and a direct numerical simulations (DNS) of this flow were undertaken. In the turbulence model comparison studies, for any particular model tested, a unique self-similar solution was obtained far enough downstream, regardless of inlet conditions. Furthermore, different turbulence models led to different far-wake equilibrium solutions. No turbulence model could correctly predict all features of the turbulent far wake. For example, the spreading rate and turbulent shear stresses were underpredicted by all the standard models (both two-equation and full Reynolds stress models). In cases where a more correct spreading rate was achieved, it was at the expense of the turbulent kinetic energy, which was overpredicted. In general, the Algebraic Dissipation Rate Model of Gatski and Speziale, 1992, when added to any of the standard models, improved the results dramatically. Also, full Reynolds stress closure models did a much better job at predicting the shapes of both the mean and turbulence profiles, but the spreading rate was not significantly improved over that predicted by the simpler two-equation models. There are two main conclusions from these studies: First, in a comparison such as this, it is not enough to compare just one parameter, like the spreading rate. A good prediction for one parameter does not necessarily imply good predictions for all parameters in a flow. Second, since no turbulence model could correctly predict the turbulent far wake, much of the important physics of turbulent free shear flows is apparently lost by the assumptions inherent in today's methods of turbulence modeling; turbulence models must be improved. Direct simulations of this flow were begun last year in order to provide a data base through which some of the deficiencies of the existing turbulence models could be identified. Quantities such as the pressure-strain correlation, turbulent diffusion, and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. During this summer, diagnostics codes were written which will calculate the parameters mentioned above, along with other single-point and multi-point statistics. The DNS calculations are still in progress at the time of this writing. When these calculations are complete, the diagnostics codes will be applied so that the results can aid turbulence modelers. In addition, the results will show whether or not there exists a universal equilibrium turbulent far wake, independent of initial conditions.

Cimbala, John M.↗

The Physics of Turbulence in the Boundary Layer

The geometry of the velocity field in a numerically simulated incompressible turbulent boundary layer over a flat plate at Re theta=670 has been studied using the invariants of the velocity gradient tensor. These invariants are computed at every grid point in the flow and used to form the discriminant. Of primary interest are those regions in the flow where the discriminant is positive; regions where, according to the characteristic equation, the eigenvalues of the velocity gradient tensor are complex. An observer moving with a frame of reference which is attached to a fluid particle lying within such a region would see a local flow pattern of the type stable-focus-stretching or unstable-focus-compressing. When the flow is visualized this way, continuous, connected, large-scale structures are revealed that extend from the point just below the buffer layer out to the beginning of the wake region. These structures are aligned with the mean shear close to the wall and arch in the cross-stream direction away from the wall. In some cases the structures observed are very similar to to the hairpin eddy vision of boundary layer structure proposed by Theodorsen. That the structure of the flow is revealed more effectively by the discriminant rather than by the vorticity is important and adds support to recent observations of the discriminant in a channel flow simulation. Of particular importance is the fact that the procedure does not require the use of an arbitrary threshold in the discriminant. Further analysis using computer flow visualization shows a high degree of spatial correlation between regions of positive discriminant, extreme negative pressure fluctuations and large instantaneous values of Reynolds shear stress.

Kline, Stephen↗

Wrinkle ridges, reverse faulting, and the depth penetration of lithospheric stress in lunae planum, Mars

Tectonic features on a planetary surface are commonly used as constraints on models to determine the state of stress at the time the features formed. Quantitative global stress models applied to understand the formation of the Tharsis province on Mars constrained by observed tectonics have calculated stresses at the surface of a thin elastic shell and have neglected the role of vertical structure in influencing the predicted pattern of surface deformation. Wrinkle ridges in the Lunae Planum region of Mars form a conentric pattern of regularly spaced features in the eastern and southeastern part of Tharsis; they are formed due to compressional stresses related to the response of the Martian lithosphere to the Tharsis bulge. As observed in the exposures of valley walls in areas such as the Kasei Valles, the surface plains unit is underlain by an unconsolidated impact-generated megaregolith that grades with depth into structurally competent lithospheric basement. The ridges have alternatively been hypothesized to reflect deformation restricted to the surface plains unit ('thin skinned deformation') and deformation that includes the surface unit, megaregolith and basement lithosphere ('thick skinned deformation'). We have adopted a finite element approach to quantify the nature of deformation associated with the development of wrinkle ridges in a vertically stratified elastic lithosphere. We used the program TECTON, which contains a slippery node capability that allowed us to explicitly take into account the presence of reverse faults believed to be associated with the ridges. In this study we focused on the strain field in the vicinity of a single ridge when slip occurs along the fault. We considered two initial model geometries. In the first, the reverse fault was assumed to be in the surface plains unit, and in the second the initial fault was located in lithospheric basement, immediately beneath the weak megaregolith. We are interested in the conditions underwhich strain in the surface layer and basement either penetrates or fails to penetrate through the megaregolith. We thus address the conditions required for an initial basement fault to propagate through the megaregolith to the surface, as well as the effect of the megareolith on the strain tensor in the vicinity of a fault that nucleates in the surface plains unit.

Zuber, M. T.↗

Anomalous elastic softening in ferroelectric hafnia under pressure

his study employs first-principles density-functional theory (DFT) calculations to explore the elastic and mechanical properties of ferroelectric hafnia (HfO 2 ) in its polar orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase under varying hydrostatic pressure conditions up to 30 GPa. Utilizing a plane-wave basis set and Perdew-Burke-Ernzerhof generalized-gradient approximation for solids in our DFT calculations, we investigate both pure and yttrium-substituted HfO 2 . Our findings reveal an anomalous reduction in the 𝐶 33 component of the elastic tensor with increasing pressure, which becomes significant above 15 GPa and signals a potential pressure-driven structural phase transition at higher pressure. The analysis of atomic displacements under pressure sheds light on the unusual mechanical behavior and phase stability of this material. Additionally, we observe a transition from an indirect band gap to a direct band gap with increasing pressure, which could have significant implications for optical applications. Here, the effects of yttrium substitution on the mechanical and electronic properties are further examined, revealing that yttrium substitution softens the elastic response of this material and reduces the electronic band gap. These results enhance our understanding of elastic and mechanical responses of ferroelectric hafnia and its potential for applications in microelectronics, piezoelectric devices, and nonvolatile ferroelectric random-access memories. Further experimental validation is recommended to confirm our predictions and explore the practical implications of the observed phase transitions and electronic behavior of the ferroelectric hafnia under high-pressure conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗