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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Slow dynamic elasticity at short times

It has been reported that slow dynamic nonlinear elastic relaxations, widely thought to proceed universally in proportion to the logarithm of time after cessation of mechanical conditioning, actually recover with a smaller slope at early times, with a time of transition that varies with the grain size of the material. Furthermore, this would constitute a heretofore unreported failure of the claimed universality, while suggesting application to nondestructive evaluation and structural health monitoring. Here we present new observations at short times, in the single bead system, in cement paste, mortar, concrete, sandstone and granite. Within the limits imposed by finite duration ring-down such that the effective instant of conditioning cessation is imprecise, and the corresponding ambiguity as to the time at which relaxation begins, we find no reliable sign of such a transition, even in samples of large grain size mortar and concrete similar to those described elsewhere as having clear and late cutoffs.

58 GEOSCIENCES↗
DOE OSTI2021

A finite element formulation for deformation twinning induced strain localization in polycrystal magnesium alloys

Deformation twinning induces shear strain localization in hexagonal close-packed crystals and is critical for the material’s ductility and failure. Cracks often occur at twin-twin or twin-grain boundary intersections and propagate along twin bands. However, most crystal plasticity models for deformation twinning are based on a “pseudo-slip” approach and do not capture the localized deformation associated with the formation of each discrete twin band. The few exceptions are discrete twin models that involve very complex numerical algorithms and are often compromised in accuracy due to the numerical convergence. These factors make the discrete twin models hard to adopt. This paper proposes a modification to the conventional finite element weak form, to fully incorporate a twin-induced heterogeneous deformation that does not depend on the “pseudo-slip” assumption. The model starts by splitting the deformation gradient into elastic-slip-twinning components. The twin-induced deformation gradient component is computed separately by solving a microstructural evolution problem and then implemented into finite element weak form by constructing a global “twin-force” vector. The constitutive update (e.g., in the user-defined material subroutine, or UMAT, for ABAQUS) therefore avoids dealing with the twinning and recovers to the form of a regular slip-based crystal plasticity model. The results presented here indicate that the twin-induced strain localization and the associated stress-reversal phenomena near the twin band were naturally captured in the model, which was validated against an in-situ synchrotron X-ray micro-diffraction experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orchestration of materials science workflows for heterogeneous resources at large scale

In the era of big data, materials science workflows need to handle large-scale data distribution, storage, and computation. Any of these areas can become a performance bottleneck. We present a framework for analyzing internal material structures (e.g., cracks) to mitigate these bottlenecks. We demonstrate the effectiveness of our framework for a workflow performing synchrotron X-ray computed tomography reconstruction and segmentation of a silica-based structure. Our framework provides a cloud-based, cutting-edge solution to challenges such as growing intermediate and output data and heavy resource demands during image reconstruction and segmentation. Specifically, our framework efficiently manages data storage, scaling up compute resources on the cloud. The multi-layer software structure of our framework includes three layers. A top layer uses Jupyter notebooks and serves as the user interface. A middle layer uses Ansible for resource deployment and managing the execution environment. A low layer is dedicated to resource management and provides resource management and job scheduling on heterogeneous nodes (i.e., GPU and CPU). At the core of this layer, Kubernetes supports resource management, and Dask enables large-scale job scheduling for heterogeneous resources. The broader impact of our work is four-fold: through our framework, we hide the complexity of the cloud’s software stack to the user who otherwise is required to have expertise in cloud technologies; we manage job scheduling efficiently and in a scalable manner; we enable resource elasticity and workflow orchestration at a large scale; and we facilitate moving the study of nonporous structures, which has wide applications in engineering and scientific fields, to the cloud. While we demonstrate the capability of our framework for a specific materials science application, it can be adapted for other applications and domains because of its modular, multi-layer architecture.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Phonon-informed Neural Thermal Scattering (NeTS) Optimization for Crystalline Graphite and Beryllium Metal

Fast neutrons born from fission lose energy through scattering interactions in the process of slowing-down. As neutrons thermalize to the order of $k$ $b$ $T$ (where $k$ $b$ is the Boltzmann constant, and $T$ is the temperature of the medium), their de Broglie wavelength and energy approaches the order of inter-atomic spacing and quantized lattice vibrations, i.e., phonons. At thermal energies, the thermal scattering law (TSL), i.e., $S$($α, β$), captures crystal binding contributions to the total reaction rate, or cross section. This dimensionless material property describes the energy ($β$) and momentum ($α$) exchanges available in a medium. Currently, $S$($α, β$) is evaluated in the Full Law Analysis Scattering System Hub (FLASSH) code for discrete inputs and stored as ENDF/B File 7 for 0-phonon elastic (MT 2) and n-phonon inelastic (MT 4) processes. Further processing recasts $S$($α, β$) into cumulative distribution functions for sampling post-collision scattering kinematics. In practice, interpolation schemes are employed to access data between tabulated values. An improvement to this juncture of the nuclear data pipeline is supplying cross sections on-the-fly (OTF), as has been developed for the un-resolved resonance region to minimize non-physical interpolation errors. This capability may improve simulation accuracy for accident and transient analyses, where rapidly varying changes in temperature and pressure are difficult to predict beforehand. To do so, deep artificial neural networks (ANNs) can be employed which collapse non-linear, complex data into a lightweight dictionary of neural weights and biases. This has been successfully demonstrated for the hydrogen in light water $S$($α, β$) dataset in the form of a Neural Thermal Scattering (NeTS) module. In this work, the NeTS framework is extended to consider the impact of material-dependent dynamical features on optimal neural pre-processing and architecture design decisions, such as number of neurons per hidden layer, residual skip connections and neural depth. New NeTS modules for crystalline graphite and beryllium metal illuminate a novel correlation between dynamical nonlinearity and optimal neural parametrization when deploying $S$($α, β$) on-the-fly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A mean field homogenization model for the mechanical response of ceramic matrix composites

SiC/SiC composites offer exceptional mechanical stability at high temperatures and under irradiation. These ceramic matrix composites are therefore strong candidate materials for future nuclear energy applications. Their mechanical response, which exhibits pseudo-plasticity, is mediated by matrix cracking, fiber debonding, and fiber pull-out due to slip. Here, this study introduces a mechanistic model for the behavior of unidirectionally reinforced SiC/SiC composites. Specifically a mean field homogenization approach is proposed to account for all deformation and degradation modes during mechanical deformation. The homogenization scheme relies on a Mori Tanaka method that is extended to consider the effects of the coating’s elasto-plastic response on the development of micromechanical fields. Further, the model proposed introduces a method to effectively account for the role of localized damage (i.e., cracks) on mechanical fields within both the fiber and the matrix. Upon validating the model against experimental data, the roles of interface sliding, coating dimensions and intrinsic elastic response, as well as of microstructure (e.g. porosity, fiber volume fraction) are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Thermal loading effects on chalk hydromechanical behavior for nuclear waste disposal

Safe disposal of heat-generating nuclear waste depends on host rock stability under thermal, hydrological, and mechanical stresses. This study investigates the effect of thermal loading on mechanical behavior of the shallowly buried Ghareb formation chalk through triaxial and hydrostatic constant strain rate and creep tests at temperatures up to 100 ˚C and effective pressures up to 20.7 MPa. Experimental results show that thermal loading reduces the elastic moduli of chalk by 50–75%, and a transition occurs above 60 ˚C where creep rates increase rapidly. Water saturation nearly doubles the thermally induced strain compared to dry conditions and strongly decreases material rigidity. Thermal loading also leads to significant pore pressure increases under undrained conditions and leads to reductions in the apparent permeability during drained conditions. Laboratory experimental data were used to parameterize and develop a preliminary constitutive model for predicting future deformation during repository operations in the Ghareb. The strongly coupled effects – mechanical weakening, fluid pressure fluctuations, and permeability modification – demonstrate that elevated repository temperatures will have a pronounced effect on the near field Ghareb behavior during waste disposal operations. The findings indicate that the coupled interactions must be considered in predictive models and repository design to ensure long-term nuclear waste isolation and safety.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Origin of Large Effective Phonon Magnetic Moments in Monolayer MoS 2

Recent helicity-resolved magneto-Raman spectroscopy measurement demonstrates large effective phonon magnetic moments of ~2.5 μ B in monolayer MoS 2 , highlighting resonant excitation of bright excitons as a feasible route to activate Γ-point circularly polarized phonons in transition metal dichalcogenides. However, a microscopic picture of this intriguing phenomenon remains lacking. In this work, we show that an orbital transition between the split conduction bands (Δ 0 = 4 meV) of MoS 2 couples to the doubly degenerate E" phonon mode (Ω 0 = 33 meV), forming two hybridized states. Our phononic and electronic Raman scattering measurements capture these two states: (i) one with predominantly phonon contribution in the helicity-switched channels and (ii) one with primarily orbital contribution in the helicity-conserved channels. An orbital-phonon coupling model successfully reproduces the large effective magnetic moments of the circularly polarized phonons and explains their thermodynamic properties. Strikingly, the Raman mode from the orbital transition is superimposed on a strong quasi-elastic scattering background, indicating the presence of spin fluctuations. As a result, the electrons excited to the conduction bands through the exciton exhibit paramagnetic behavior although MoS 2 is generally considered as a nonmagnetic material. By depositing nanometer-thickness nickel thin films on monolayer MoS 2 , we tune the electronic structure so that the A exciton perfectly overlaps with the 633 nm laser. The optimization of resonance excitation leads to pronounced tunability of the orbital-phonon hybridized states. Our results generalize the orbital-phonon coupling model of effective phonon magnetic moments to material systems beyond the paramagnets and magnets.

2D transition metal dichalcogenide↗
DOE OSTI2020

Field-angle dependence of sound velocity in the Weyl semimetal TaAs

The elastic modulus c 44 of a single crystal of the Weyl semimetal TaAs was investigated by measuring relative changes in the sound velocity under application of a magnetic field up to 10 T. Using an ultrasonic pulsed-echo technique, we studied the shear response of the crystal when the angle between the sound wave propagation and the magnetic field is changed. We observe a broken tetragonal symmetry at fields above 6 T, an anisotropy that is likely related to a longitudinal negative magnetoresistance and therefore might provide evidence of the chiral anomaly, one of the main topological signatures of this class of materials. Furthermore, we also observe quantum oscillations in the sound velocity whose frequencies vary with magnetic field orientation. A fan diagram of Landau level indices reveals topological and trivial Berry phases, depending on the field orientation, indicating a sensitivity to different Fermi surface pockets that do or do not enclose Weyl nodes, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Multimorphic Materials: Spatially Tailoring Mechanical Properties via Selective Initiation of Interpenetrating Polymer Networks

Access to multimaterial polymers with spatially localized properties and robust interfaces is anticipated to enable new capabilities in soft robotics, such as smooth actuation for advanced medical and manufacturing technologies. Here, orthogonal initiation is used to create interpenetrating polymer networks (IPNs) with spatial control over morphology and mechanical properties. Base catalyzes the formation of a stiff and strong polyurethane, while blue LEDs initiate the formation of a soft and elastic polyacrylate. IPN morphology is controlled by when the LED is turned “on”, with large phase separation occurring for short time delays (≈1–2 min) and a mixed morphology for longer time delays (>5 min), which is supported by dynamic mechanical analysis, small angle X-ray scattering, and atomic force microscopy. Through tailoring morphology, tensile moduli and fracture toughness can be tuned across ≈1–2 orders of magnitude. Furthermore, a simple spring model is used to explain the observed mechanical behavior. Photopatterning produces “multimorphic” materials, where morphology is spatially localized with fine precision (<100 µm), while maintaining a uniform chemical composition throughout to mitigate interfacial failure. As a final demonstration, the fabrication of hinges represents a possible use case for multimorphic materials in soft robotics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal structures and rotational dynamics of a two-dimensional metal halide perovskite (OA) 2 PbI 4

The extended charge carrier lifetime in metal halide perovskites is responsible for their excellent optoelectronic properties. Recent studies indicate that the superb device performance in these materials is intimately related to the organic cation dynamics. Here, we focus on the investigation of the two-dimensional hybrid perovskite, (C 8 H 17 NH 3 ) 2 PbI 4 (henceforth, OA + = C 8 H 17 NH 3 + ). Using elastic and quasielastic neutron scattering techniques and group theoretical analysis, we studied the structural phase transitions and rotational modes of the C 8 H 17 NH 3 + cation in (OA) 2 PbI 4 . Here, our results show that, in the high-temperature orthorhombic ( T > 310 K) phase, the OA + cation exhibits a combination of a twofold rotation of the NH 3 –CH 2 head group about the crystal c -axis with a characteristic relaxation time of ~6.2 ps, threefold rotations (C 3 ) of NH 3 and CH 3 terminal groups, and slow librations of the other atoms. Contrastingly, only the C 3 rotation is present in the intermediate-temperature orthorhombic (238 K < T < 310 K) and low-temperature monoclinic ( T < 238 K) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cryogenic Stress-Driven Grain Growth Observed via Microcompression with in situ Electron Backscatter Diffraction

The deformation of materials at cryogenic temperature is of interest for space, arctic, and fundamental science applications. In this work, a custom-built cooling system attached to a commercial picoindenter was used for in situ cryogenic microcompression testing of equal-channel angular-pressed copper with real-time electron backscatter diffraction. Stress-driven grain growth at cryogenic temperatures was observed during a series of elastic and plastic deformations. Finally, these results provide direct evidence for the previously predicted phenomenon, whereas previous ex situ examinations demonstrated coarsening after cryogenic loading when samples were not maintained at cryogenic temperatures between deformation and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improving the damage tolerance of Si 3 N 4 by forming laminate composites with refractory metals

The objective of this research was to demonstrate that the damage tolerance of Si 3 N 4 could be significantly improved by forming laminate composites with refractory metals, providing materials that undergo graceful failure, rather than the fast-fracture mechanism exhibited by monolithic Si 3 N 4 . A damage tolerant Si 3 N 4 could be used as a ring material in an all-ceramic bearing, decreasing the chance for catastrophic failure if the ring is stressed in tension during operation. The technical approach formed a laminate composite material using alternating Si 3 N 4 -metallic layers, with both outer layers being Si 3 N 4 to take advantage of its greater wear resistance, chemical stability, and thermal stability. The metallic layers are designed to arrest any cracks in the outer layers, thus producing a toughened Si 3 N 4 and avoiding the catastrophic failure behavior exhibited by monolithic ceramics. The laminate composites were fabricated using a combination of tape-casting Si 3 N 4 and metals from slurries, as well as metal foils, followed by hot pressing at 1500°C. The metallic materials employed were chromium, titanium, and tantalum. Analysis confirmed that the interfaces were well formed, and the laminates with chromium and titanium formed intermetallic compounds more readily than the composites with tantalum. The Si 3 N 4 -Ta laminates demonstrated crack deflection and bridging behavior during failure and flexural strength of 800–900 MPa. The hardness and elastic modulus of Si 3 N 4 -Ta laminates measured by nanoindentation were similar to those reported in literature. The hardness across the interface of the Si 3 N 4 -Ta composite varied according to the composition of the interface, which displayed a profile indicative of a diffusion bond.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Photo-Curing 3D Printing of Thermosetting Sacrificial Tooling for Fabricating Fiber-Reinforced Hollow Composites

Carbon fiber-reinforced hollow composites play a vital role in lightweighting modern cars and aircrafts. Fabrication of such hollow composites with seamless internal finish requires sacrificial tooling that can be used under pressure and high temperature. For the very first time, high performance sacrificial tooling that can be used to fabricate fiber-reinforced hollow composites is produced using photocuring 3D printing technology. This is achieved by developing UV-curable resins containing highly soluble yet hydrolysable acetal acrylate cross-linker and hydrophilic 4-acryloylmorpholine monomer. It is found that the cross-linker content greatly affects the printing speed. Further, the widely adopted UV post-curing method is found to have negligible impact on improving the thermal-mechanical properties of printed structures. Additionally, after thermal post-treatment, printed sacrificial tooling exhibits a heat deflection temperature of 112 °C at 0.455 MPa and an average coefficient of linear thermal expansion of 59 ppm °C -1 between 30 and 100 °C. As a result, printed tooling enables fabrication of carbon fiber-reinforced hollow composites with complex geometry, which shows a tensile strength of 802 MPa and an elastic modulus of 50.2 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantifying the effect of tow architecture variability on the performance of biaxially braided composite tubes

Targeted experiments are performed with stereoscopic digital image correlation to quantify the effect of irregular braid structure on the local surface mechanical response of carbon-fiber reinforced epoxy composite tubes. Virtual models comparing both nonuniform and uniform tow structure of the outer braid of each specimen are integrated into numerical simulations similar to experiments. Experimental and numerical results agree well. Statistical tests are used to support correlations between as-manufactured braid variation ranges to local increases in stress up to 18% compared to an ideal, uniform structure in the elastic regime. Results support improved manufacturing and modeling efforts of defect sensitive braided composites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energy based fracture initiation criterion for strain-crystallizing rubber-like materials with pre-existing cracks

Fracture prediction is indispensable for polymers, like rubbers, which have a broad range of applications mainly due to their high extensibility. The phenomenon known as strain-induced crystallization further contributes to the fracture toughness of certain rubbers. Here in this study, a criterion based on internal bond energy, incorporating the effects of crystallization, is proposed to predict fracture initiation in rubber-like materials with pre-existing cracks. First, a multi-scale mechanical model is developed for characterizing the behavior of rubber when subjected to both uniaxial and biaxial deformation states. At the microscale, both the amorphous and crystalline chain segments are modeled as elastic in order to consider the energy contribution by the molecular bond distortions. This internal energy is considered along with the entropic and crystalline free energy for each chain. In the chain model, the effects of loading condition and the relative orientation of a chain on its crystallinity are taken into account. At the macroscopic scale, an existing crystallinity distribution function is adapted and a mixed finite element formulation with an augmented Lagrangian multiplier is utilized to impose the incompressibility constraint. A non-affine maximal advance path constraint based homogenization model is utilized for bridging the two scales. Its potential to account for anisotropy in the stretched network compels the model to be preferable due to its physical significance, for the purpose of fracture modeling. The rigidity of the crystallites is accounted for by proposing a crystallite distortion energy in addition to the critical bond dissociation energy, for fracture initiation to occur. The model is validated by comparison with existing experimental results for both crystallizing and non-crystallizing rubbers. In addition to its potential to predict the material behavior when subjected to uniaxial and biaxial loading, the capability of the model to quantitatively estimate the effect of crystallization on fracture initiation is also verified.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Controlling crystal-electric field levels through symmetry-breaking uniaxial pressure in a cubic super heavy fermion

Abstract YbPtBi is one of the heavy-fermion systems with largest Sommerfeld coefficient γ and is thus classified as a ‘super’-heavy fermion material. In this work, we resolve the long-debated question about the hierarchy of relevant energy scales, such as crystal-electric field (CEF) levels, Kondo and magnetic ordering temperature, in YbPtBi. Through measurements of the a.c. elastocaloric effect and generic symmetry arguments, we identify an elastic level splitting that is unambiguously associated with the symmetry-allowed splitting of a quartet CEF level. This quartet, which we identify to be the first excited state at Δ/ k B ≈ 1.6 K above the doublet ground state at ambient pressure, is well below the proposed Kondo temperature T K ≈ 10 K. Consequently, this analysis of the energy scheme can provide support models that predict that the heavy electron mass is a result of an enhanced degeneracy of the CEF ground state, i.e., a quasi-sextet in YbPtBi. At the same time, our study shows the potential of the a.c. elastocaloric effect to control and quantify strain-induced changes of the CEF schemes, opening a different route to disentangle the CEF energy scales from other relevant energy scales in correlated quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling kinetic effects of charged vacancies on electromechanical responses of ferroelectrics: Rayleighian approach

Understanding the time-dependent effects of charged vacancies on the electromechanical responses of materials is at the forefront of research for designing materials exhibiting metal-insulator transitions and memristive behavior. A Rayleighian approach is used to develop a model for studying the nonlinear kinetics of the reaction leading to generation of vacancies and electrons via the dissociation of vacancy-electron pairs. Also, diffusion and elastic effects of charged vacancies are considered to model polarization-electric potential and strain-electric potential hysteresis loops. The model captures multiphysics phenomena by introducing couplings among polarization, the electric potential, stress, strain, and concentrations of charged (multivalent) vacancies and electrons (treated as classical negatively charged particles), where the concentrations can vary due to association-dissociation reactions. A derivation of coupled time-dependent equations based on the Rayleighian approach is presented. Three limiting cases of the governing equations are considered, highlighting the effects of (1) nonlinear reaction kinetics on the generation of charged vacancies and electrons, (2) Vegard's law (i.e., the concentration-dependent local strain) on asymmetric strain-electric potential relations, and (3) coupling between a fast component and the slow component of the net polarization on the polarization-electric-field relations. The Rayleighian approach discussed in this work should pave the way for developing a multiscale modeling framework in a thermodynamically consistent manner while capturing multiphysics phenomena in ferroelectric materials. Published by the American Physical Society 2025

Kumar, Rajeev (ORCID:0000000194943488)↗