Search NASA⌕ Search

SEARCH · Search NASA

Results for “deformation function”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,333 records · Page 74

Template-based CTA to x-ray angio rigid registration of coronary arteries in frequency domain with automatic x-ray segmentation

Purpose: A key challenge for image guided coronary interventions is accurate and absolutely robust image registration bringing together preinterventional information extracted from a three-dimensional (3D) patient scan and live interventional image information. In this paper, the authors present a novel scheme for 3D to two-dimensional (2D) rigid registration of coronary arteries extracted from preoperative image scan (3D) and a single segmented intraoperative x-ray angio frame in frequency and spatial domains for real-time angiography interventions by C-arm fluoroscopy.Methods: Most existing rigid registration approaches require a close initialization due to the abundance of local minima and high complexity of search algorithms. The authors' method eliminates this requirement by transforming the projections into translation-invariant Fourier domain for estimating the 3D pose. For 3D rotation recovery, template Digitally Reconstructed Radiographs (DRR) as candidate poses of 3D vessels of segmented computed tomography angiography are produced by rotating the camera (image intensifier) around the DICOM angle values with a specific range as in C-arm setup. The authors have compared the 3D poses of template DRRs with the segmented x-ray after equalizing the scales in three domains, namely, Fourier magnitude, Fourier phase, and Fourier polar. The best rotation pose candidate was chosen by one of the highest similarity measures returned by the methods in these domains. It has been noted in literature that frequency domain methods are robust against noise and occlusion which was also validated by the authors' results. 3D translation of the volume was then recovered by distance-map based BFGS optimization well suited to convex structure of the authors' objective function without local minima due to distance maps. A novel automatic x-ray vessel segmentation was also performed in this study.Results: Final results were evaluated in 2D projection space for patient data; and with ground truth values and landmark distances for the images acquired with a solid phantom vessel. Results validate that rotation recovery in frequency domain is robust against differences in segmentations in two modalities. Distance-map translation is successful in aligning coronary trees with highest possible overlap.Conclusions: Numerical and qualitative results show that single view rigid alignment in projection space is successful. This work can be extended with multiple views to resolve depth ambiguity and with deformable registration to account for nonrigid motion in patient data.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Ab Initio Flexible Force Field for Metal–Organic Frameworks Using Dummy Model Coordination Bonds

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M–MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on cationic dummy models (CDMs). These dummy models simplify the methodology required to tune the parameters and improve the accuracy of the force fields. We used our force fields to compare mechanical properties across the M–MOF-74 series and determine that increasing the size of the linker decreases the framework rigidity. In addition, we applied our force fields to an extended linker analog of Mg–MOF-74 and characterized the free energy of a previously reported deformation pattern in which the one-dimensional hexagonal channels of the framework become irregular. The free energy profiles confirm that the deformation is adsorbate induced and impossible to access solely by a pressure stimulus. On the basis of our results, we conclude that the force fields presented here and others that may be developed using our methodology are transferable across metal–organic framework series that share a metal center topology. Lastly, we believe that these force fields have the potential to be adapted for the study of complex problems in MOF chemistry, including defects and crystal growth, that have thus far been beyond the scope of classical molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe 2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe 2 , the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

Zhang, Xu↗

Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading

The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K 0 , of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K 0 : 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS) of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. In conclusion, the internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.

high pressure DAC↗

Emerging Opportunities in Manufacturing Bulk Soft-Magnetic Alloys for Energy Applications: A Review

Abstract Soft-magnetic alloys exhibit exceptional functional properties that are beneficial for a variety of electromagnetic applications. These alloys are conventionally manufactured into sheet or bar forms using well-established ingot metallurgy practices that involve hot- and cold-working steps. However, recent developments in process metallurgy have unlocked opportunities to directly produce bulk soft-magnetic alloys with improved, and often tailorable, structure–property relationships that are unachievable conventionally. The emergence of unconventional manufacturing routes for soft-magnetic alloys is largely motivated by the need to improve the energy efficiency of electromagnetic devices. In this review, literature that details emerging manufacturing approaches for soft-magnetic alloys is overviewed. This review covers (1) severe plastic deformation, (2) recent advances in melt spinning, (3) powder-based methods, and (4) additive manufacturing. These methods are discussed in comparison with conventional rolling and bar processing. Perspectives and recommended future research directions are also discussed.

36 MATERIALS SCIENCE↗

A configurational force for adaptive re-meshing of gradient-enhanced poromechanics problems with history-dependent variables

Here, we introduce a mesh-adaption framework that employs a multi-physical configurational force and Lie algebra to capture multiphysical responses of fluid-infiltrating geological materials while maintaining the efficiency of the computational models. To resolve sharp gradients of both displacement and pore pressure, we introduce an energy-estimate-free re-meshing criterion by extending the configurational force theory to consider the energy dissipation due to the fluid diffusion and the gradient-dependent plastic flow. To establish new equilibria after remeshing, the local tensorial history-dependent variables at the integration points are first decomposed into spectral forms. Then, the principal values and directions are projected onto smooth fields interpolated by the basis function of the finite element space via the Lie-algebra mapping. Our numerical results indicate that this Lie algebra operator in general leads to a new trial state closer to the equilibrium than the ones obtained from the tensor component mapping approach. A new configurational force for dissipative fluid-infiltrating porous materials that exhibit gradient-dependent plastic flow is introduced such that the remeshing may accommodate the need to resolve the sharp pressure gradient as well as the strain localization. The predicted responses are found to be not influenced by the mesh size due to the micromorphic regularization, while the adaptive meshing enables us to capture the width of deformation bands without the necessity of employing fine mesh everywhere in the domain.

42 ENGINEERING↗

Poisson's Ratio of a Hyperelastic Foam Under Quasi-static and Dynamic Loading

Poisson's ratio is a material constant representing compressibility of material volume. However, when soft, hyperelastic materials such as silicone foam are subjected to large deformation into densification, the Poisson's ratio may rather significantly change, which warrants careful consideration in modeling and simulation of impact/shock mitigation scenarios where foams are used as isolators. The evolution of Poisson's ratio of silicone foam materials has not yet been characterized, particularly under dynamic loading. In this study, radial and axial measurements of specimen strain are conducted simultaneously during quasi-static and dynamic compression tests to determine the Poisson's ratio of silicone foam. The Poisson's ratio of silicone foam exhibited a transition from compressible to nearly incompressible at a threshold strain that coincided with the onset of densification in the material. Poisson's ratio as a function of engineering strain was different at quasi-static and dynamic rates. Here, the Poisson's ratio behavior is presented and can be used to improve constitutive modeling of silicone foams subjected to a broad range of mechanical loading.

36 MATERIALS SCIENCE↗

Multiscale investigation of the mechanism of biomass deconstruction in the dimethyl isosorbide/water Co-solvent pretreatment system

In the context of promoting a circular bioeconomy, the development of green and efficient lignocellulosic biomass pretreatment technologies so as to realize high value-added biomass utilization is of intense interest. We demonstrated the potential of the bio-based green solvent dimethyl isosorbide (DMI) for the fractionation of Eucalyptus biomass with excellent performance. Here, to investigate the mechanisms involved in biomass fractionation, microimaging and microspectroscopic techniques were employed together with molecular dynamics (MD) simulation and COSMO-RS quantum chemical calculations to derive multiscale information. Both the microstructure and regional chemistry of the cell wall vary significantly with the volume ratio of DMI/H 2 O. The strongest effects were found at DMI/H 2 O = 9:1 and showed visible cell wall tearing cracks and cell wall deformation and collapse as well as the lowest values of cell wall thickness and circularity. From the MD simulations, lignin exhibits collapsed-like structure in pure H 2 O with low solvent accessibility surface area (SASA) and radius of gyration (R g ). In contrast, lignin in DMI/H 2 O shows extended structure with high SASA and solvent interactions dominated by van der Waals forces, with maximal contact in the 9:1 (v/v) system. Further, the COSMO-RS calculated sigma (σ-) potential suggests the intermolecular interactions in DMI and DMI/H 2 O co-solvent are weak, leading to stronger interaction with lignin and correspondingly higher lignin dissolution. The radial distribution functions and σ-potential all show that again DMI/H 2 O at 9:1 is an optimal volume ratio for high lignin dissolution. Finally, this study provides a solvent-ratio dependent mechanism for the action of polar aprotic solvents in the deconstruction of biomass.

09 BIOMASS FUELS↗

Spitzer/IRAC observations of the variability of Sgr A* and the object G2 at 4.5 μm

We present the first detection from the Spitzer Space Telescope of 4.5 μm variability from Sgr A*, the emitting source associated with the Milky Way's central black hole. The >23 hr continuous light curve was obtained with the Infrared Array Camera (IRAC) instrument in 2013 December. The result characterizes the variability of Sgr A* prior to the closest approach of the tidally deformed G2 object, a putative infalling gas cloud that orbits close to Sgr A*. The high stellar density at the location of Sgr A* produces a background of ∼250 mJy at 4.5 μm in each pixel with a large pixel-to-pixel gradient, but the light curve for the highly variable Sgr A* source was successfully measured by modeling and removing the variations due to pointing wobble. The observed flux densities range from the noise level of ∼0.7 mJy rms in a 6.4 s measurement to ≳10 mJy. Emission was seen above the noise level ∼34% of the time. The light-curve characteristics, including the flux density distribution and structure function, are consistent with those previously derived at shorter infrared wavelengths. We see no evidence in the light curve for activity attributable to the G2 interaction at the observing epoch, ∼100 days before the expected G2 periapsis passage. The IRAC light curve is more than a factor of two longer than any previous infrared observation, improving constraints on the timescale of the break in the power spectral distribution of Sgr A* flux densities. The data favor the longer of the two previously published values for the timescale.

79 ASTRONOMY AND ASTROPHYSICS↗

XtalCAMP: a comprehensive program for the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data

XtalCAMP is a software package based on the MATLAB platform, which is suitable for, but not limited to, the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data. The main objective of the software is to provide complementary functionalities to the Laue indexing software packages used at several synchrotron beamlines. Here, the graphical user interfaces allow the easy analysis of characteristic microstructure features, including real-time intensity mapping for a quick examination of phase, grain and defect distribution, 2D color-coded mapping of microstructural properties from the output of other Laue indexing software, crystal orientation visualization, grain boundary characterization based on orientation/misorientation calculation, principal strain/stress analysis, and strain ellipsoid representation, as well as a series of additional toolkits. As an example, XtalCAMP is applied to the microstructural investigation of a solution-heat-treated Ni-based superalloy manufactured using a laser 3D-printing technique, and a deformed natural quartzite from Val Bregaglia in the Central Alps.

36 MATERIALS SCIENCE↗

Reactivity Feedback Modeling in SAM

System Analysis Module (SAM) is being developed at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report presents the development of Point-Kinetics modeling and reactivity feedback mechanisms in SAM. It also presents a new capability for predicting the thermal expansion in various structural components by coupling SAM with an external thermomechanics module (Tensor Mechanics) from the MOOSE framework. The analysis of the transient behavior of a nuclear reactor requires the coupled simulation of reactor kinetics and thermal-hydraulics of the reactor core, especially for those unprotected transients where the reactor scram system may not function properly. The point kinetics model has been widely used for reactor safety analysis due to its simplicity to capture the transient behavior of the reactor. Various reactivity feedback models have been developed and integrated with the Point-Kinetics module, including fuel axial expansion, core radial expansion, fuel Doppler, and coolant density reactivity. The reactivity feedback models in SAM are similar to the respective models used in SAS4A/SASSYS-1. This report first presents the brief theory of the Point-Kinetics module and reactivity feedback models. A number of verification tests have been performed where the code simulations are compared to the analytical model results. The reactivity feedback due to the thermal deformation, such as the fuel axial expansion and core radial expansion, is important for SFR transient analysis. Simplified thermal expansion models for the fuel pin and reactor constrain system (e.g. grid plate) are developed and verified in SAM. Additionally, a coupling interface is developed to couple SAM with external thermomechanical analysis modules for more accurate predictions of the thermal expansion of different components during the transients. The current coupling interface has been tested with the Tensor Mechanics module from MOOSE. These point kinetics and reactivity feedback modeling capabilities have also been demonstrated by simulating the early stage of the unprotected loss-of-flow (ULOF) accident in the Advanced Burner Test Reactor (ABTR). Both the stand-alone SAM and coupled SAM and Tensor Mechanics simulations are performed. It is confirmed that the major physics phenomena in the heat transport system of the ABTR reactor are captured by SAM, and the point kinetics model, reactivity feedback models, and the coupling schemes are working well as expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

On Development and Wear Behavior of Microwave-Processed Functionally Graded Ni-SiC Clads on SS-304 Substrate

In this study, the functionally graded Ni-SiC claddings with gradual change in SiC contents were deposited on SS-304 substrate using microwave hybrid heating technique. Experimental trials were carried out inside a multimode domestic microwave device at 2.45 GHz and 900 W. The optimal exposure time of 900 W microwave power was varied with compositional gradient, and it was from 300 to 360 s. The developed functionally graded clad (FGC) was characterized by SEM/EDS, XRD and Vicker’s micro-hardness. Microstructural analysis results revealed that the FGC of approximately 2 mm thickness was developed and was free from any type of interfacial cracks and visible porosity. The maximum micro-hardness was at the top FGC layer, and its value was 1025 ± 30 HV. Three types of single-layer claddings were also developed to compare the tribological behavior of FGC. FGC exhibited 32 and 1.2 times more wear resistance than SS-304 substrate and Ni + 30% SiC layer, respectively. In the case of FGC, wear mainly occurs due to debonding of carbide particles from the matrix, while plastic deformation and strong abrasion are responsible for material loss in the case of the SS-304 substrate.

36 MATERIALS SCIENCE↗

A unified framework for polycrystal plasticity with grain boundary evolution

Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of grain boundaries (GBs) has only recently begun to be studied. GB plasticity is known to play a key role along with bulk plasticity under a wide range of conditions, such as dynamic recovery, superplasticity, severe plastic deformation, etc., and developing models capable of simultaneously capturing GB and bulk plasticity has become a topic of high relevance. In this paper we develop a thermodynamically-consistent polycrystal plasticity model capable of simulating a variety of grain boundary-mediated plastic processes in conjunction with bulk dislocation slip. The model starts from the description of a single crystal and creates lattice strain-free polycrystalline configurations by using a specially-designed multiplicative decomposition developed by the authors. This leads to the introduction of a particular class of geometrically necessary dislocations (GND) that define fundamental GB features such as misorientation and inclination. The evolution of the system is based on an energy functional that uses a non-standard function of the GND tensor to account for the grain boundary energy, as well as for the standard elastic energy. Our implementation builds on smooth descriptions of GBs inspired on diffuse-interface models of grain evolution for numerical convenience. Here we demonstrate the generality and potential of the methodology by simulating a wide variety of phenomena such as shear-induced GB sliding, coupled GB motion, curvature-induced grain rotation and shrinkage, and polygonization via dislocation sub-grain formation.

36 MATERIALS SCIENCE↗

Competition between roughness and strength for scale-dependent surfaces

Rocks famously have scale-dependent strength, yet the actual dependence is notoriously hard to measure or incorporate into any theoretical framework. Natural rough surfaces present an opportunity to solve the problem. Surfaces sliding in shear evolve as protrusions collide. These asperities can deform or break, thus creating a new surface shape. In particular, natural surfaces have roughness at all scales as well as scale-dependent strength. Based on a scaling analysis, we have previously suggested that the scale-dependent aspect ratio of steady-state surfaces should be proportional to the scale-dependent shear strain at yield. If true, scale-dependent strength could easily be inferred from natural surfaces. Thus, moving beyond the scaling argument to a rigorous treatment of scale-dependent strength for multiscale rough surfaces in shear is important. However, analytic frameworks for analyzing multiscale problems are challenging, as conventional continuum mechanics typically involves a single value for a material property across scales. Here, in this work, we build on the formalism of Persson (2001) that presents a method to compute contact area for rough surfaces with a prescribed topographic spectrum using a stochastic differential equation. The Persson formalism allows for plastic yield under normal loading of otherwise elastic materials and leaves open the possibility of scale-dependent yield stress. In this study, we pursue this route to develop a theory and numerical results for the yielding of a rough, elastoplastic surface with scale-dependent yield stress. Here, we examine surfaces for which the power spectrum of the topography 𝐶 and yield stress 𝑌 follow power laws as a function of scale 𝜆, such that 𝐶∼𝜆 −𝑚 and 𝑌∼𝜆 −𝑛 , respectively. In this formal treatment of the problem, we focus on surfaces in contact and the resulting yield and do not impose shear. Numerical solutions show that the deviation from the elastic scaling solution is bounded as expected by the prior 1D heuristic scaling argument that anticipates the Hurst exponent as 1−𝑛. We also show that the plasticity is expected to erode the contacts if 𝑚 is lower than 𝑛−3, which corresponds to a Hurst exponent lower than 1−𝑛/2. This result is rigorously sound for 2D, i.e., realistic surfaces, and quantitatively different than the prior scaling argument. The theory now permits a correspondingly quantitative approach to interpreting natural surfaces.

elasticity↗

Intersecting defects in gauge theory, quantum spin chains, and Knizhnik-Zamolodchikov equations

We propose an interesting BPS/CFT correspondence playground: the correlation function of two intersecting half-BPS surface defects in four-dimensional N = 2 supersymmetric SU(N) gauge theory with 2N fundamental hypermultiplets. We show it satisfies a difference equation, the fractional quantum T-Q relation. Its Fourier transform is the 5-point conformal block of the sl N current algebra with one of the vertex operators corresponding to the N-dimensional sl N representation, which we demonstrate with the help of the Knizhnik-Zamolodchikov equation. We also identify the correlator with a state of the XXX sl 2 spin chain of N Heisenberg-Weyl modules over Y (sl 2 ). We discuss the associated quantum Lax operators, and connections to isomonodromic deformations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rolling-induced Face Centered Cubic Titanium in Hexagonal Close Packed Titanium at Room Temperature

Combining transmission electron microscopes and density functional theory calculations, we report the nucleation and growth mechanisms of room temperature rolling induced face-centered cubic titanium (fcc-Ti) in polycrystalline hexagonal close packed titanium (hcp-Ti). Fcc-Ti and hcp-Ti take the orientation relation: $\langle$0001$\rangle$ hcp|| $\langle$001$\rangle$ fcc and {$10\bar{1}0$} hcp|| {110} fcc , different from the conventional one. The nucleation of fcc-Ti is accomplished via pure-shuffle mechanism with a minimum stable thickness of three atomic layers, and the growth via shear-shuffle mechanisms through gliding two-layer disconnections or pureshuffle mechanisms through gliding four-layer disconnections. Such phase transformation offers an additional plastic deformation mode comparable to twinning.

36 MATERIALS SCIENCE↗

Nuclear level densities and γ -ray strength functions of Ta 180 , 181 , 182

Particle-$γ$ coincidence experiments were performed at the Oslo Cyclotron Laboratory with the 181 Ta($d, X$) and 181 Ta( 3 He, $X$) reactions to measure the nuclear level densities (NLDs) and $γ$-ray strength functions ($γ$SFs) of 180,181,182 Ta using the Oslo method. The back-shifted Fermi-gas, constant temperature plus Fermi gas, and Hartree-Fock-Bogoliubov plus combinatorial models were used for the absolute normalizations of the experimental NLDs at the neutron separation energies. The NLDs and $γ$ SFs are used to calculate the corresponding 181 Ta($n, γ$) cross sections and these are compared to results from other techniques. The energy region of the scissors resonance strength is investigated and from the data and comparison to prior work it is concluded that the scissors strength splits into two distinct parts. This splitting may allow for the determination of triaxiality and a $γ$ deformation of 14.9° ± 1.8° was determined for 181 Ta .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Stable organic thin-film transistors

Organic thin-film transistors (OTFTs) can be fabricated at moderate temperatures and through cost-effective solution-based processes on a wide range of low-cost flexible and deformable substrates. Although the charge mobility of state-of-the-art OTFTs is superior to that of amorphous silicon and approaches that of amorphous oxide thin-film transistors (TFTs), their operational stability generally remains inferior and a point of concern for their commercial deployment. We report on an exhaustive characterization of OTFTs with an ultrathin bilayer gate dielectric comprising the amorphous fluoropolymer CYTOP and an Al2O3:HfO2 nanolaminate. Threshold voltage shifts measured at room temperatureovertimeperiods upto5.9×105 s do not vary monotonically and remain below 0.2 V in microcrystalline OTFTs (mc-OTFTs) with field-effect carrier mobility values up to 1.6 cm2 V-1 s-1. Modeling of these shifts as a function of time with a double stretched-exponential (DSE) function suggests that two compensating aging mechanisms are at play and responsible for this high stability. The measured threshold voltage shifts at temperatures up to 75°C represent at least a one-order-of-magnitude improvement in the operational stability over previous reports, bringing OTFT technologies to a performance level comparable to that reported in the scientific literature for other commercial TFTs technologies.

42 ENGINEERING↗