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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.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Dislocation Content Measured Via 3D HR-EBSD Near a Grain Boundary in an AlCu Oligocrystal

Interactions between dislocations and grain boundaries are poorly understood and crucial to mesoscale plasticity modeling. Much of our understanding of dislocation-grain boundary interaction comes from atomistic simulations and TEM studies, both of which are extremely limited in scale. High angular resolution EBSD-based continuum dislocation microscopy provides a way of measuring dislocation activity at length scales and accuracies relevant to crystal plasticity, but it is limited as a two-dimensional technique, meaning the character of the grain boundary and the complete dislocation activity is difficult to recover. However, the commercialization of plasma FIB dual-beam microscopes have made 3D EBSD studies all the more feasible. The objective of this work is to apply high angular resolution cross correlation EBSD to a 3D EBSD data set collected by serial sectioning in a FIB to characterize dislocation interaction with a grain boundary. Three dimensional high angular resolution cross correlation EBSD analysis was applied to an AlCu oligocrystal to measure dislocation densities around a grain boundary. Distortion derivatives associated with the plasma FIB serial sectioning were higher than expected, possibly due to geometric uncertainty between layers. Future work will focus on mitigating the geometric uncertainty and examining more regions of interest along the grain boundary to glean information on dislocation-grain boundary interaction.

Ruggles, Timothy↗
DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Part-scale evolution of fine-scale microstructural heterogeneity in solid-state additive manufacturing

Current solid-state additive manufacturing methods, refined through costly and time-consuming trial and error, have spurred interest in computational models that replicate material behavior under typical thermomechanical conditions (e.g., strain-rate ~ 102 s−1). These models, however, struggle to capture time-dependent microstructural evolution. In this work, Additive Friction-Stir Deposition (AFSD) is used as a representative case study for part-scale quantification of microstructure evolution at a fine spatial resolution (200 μm) by examining a liquid-nitrogen-cooled stop-action build via energy-dispersive X-ray diffraction coupled with a multi-channel detector. These results inform modeling efforts by linking process asymmetry to stored plastic strain, residual elastic strain, and texture development, and unlike current state-of-the-art characterization methods (e.g., EBSD or neutron diffraction), this approach provides both the spatial resolution and collection efficiency necessary to quantify fine-scale microstructural heterogeneity over large component volumes. As such, this technique provides essential validation data for computational models, e.g., crystal plasticity, enabling future prediction of heterogeneous behavior in AFSD and other additive manufacturing processes.

Franz, Cole [ORNL] (ORCID:0000000213465881)↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Micro-mechanical investigation of the thermo-mechanical properties of micro-architectured tungsten coatings

The thermo-mechanical response of micro-architectured tungsten coatings is characterized in the temperature range of 293 to 673 K using both in situ micro-compression experiments inside a scanning electron microscope (SEM) as well as image-based crystal plasticity finite element method (CPFEM) simulations. The experiments were conducted on micropillar-like specimens that were focus ion beam milled into the coatings, while the simulations were conducted on columnar-grained micropillar simulation cells constructed based on the statistics of the coating’s microstructure. The experimental results show that the stress–strain response and deformation mode exhibit a strong temperature-dependence. At room temperature, catastrophic failure is observed shortly after yield and is manifested in the form of intergranular fracture and buckling of individual columnar grains. With increasing temperature, this catastrophic failure is gradually suppressed and the material exhibits a steadier strain hardening response at 693 K. The CPFEM simulations are also shown to be in good agreement with the experimental results, and these simulations indicate that the material response is strongly influenced by the local crystallographic anisotropy and microstructure inhomogeneity. Furthermore, the simulations capture the underlying mechanisms that control the temperature-dependent transition in deformation mode. The current results highlight that the micro-architectured microstructure offers a great combination of excellent mechanical strength and structural integrity at elevated temperatures, which is of importance for high temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Determining anisotropic slip system rate sensitivities of Ti-6Al-4V using high-energy X-ray diffraction microscopy

Variation of strain rate sensitivity among different families of slip systems in the hexagonal close-packed (α) phase of titanium (Ti) alloys has the potential to alter microscale load redistribution during both creep and dwell fatigue loading. However, existing literature contains conflicting reports regarding the degree of anisotropy present in the strain rate sensitives between α slip system families across Ti alloys. Here, we quantify the strain rate sensitivity of α slip system families in Ti-6Al-4V using high-energy X-ray diffraction microscopy (HEDM). We present a novel procedure in which we utilize the HEDM-measured grain-scale stress states during stress relaxation to determine the strain rate sensitivities of the basal $\langle a \rangle$ , prismatic $\langle a \rangle$, and first-order pyramidal $\langle c + a \rangle$ slip system families. In addition, we measure the strain rate sensitivity exponent of the macroscopic response and the α phase for comparison. We find rate sensitivities for the different slip system families to range from 0.02 to 0.04, which—while varied—are relatively isotropic in comparison with some values presented in the literature. We also demonstrate the effects of the measured anisotropic rate sensitivities using crystal plasticity finite element simulations.

Peterson, Kenneth M. [Pennsylvania State Univ., Un↗
DOE OSTI2022

Mechanical Behavior of Additively Manufactured Molybdenum and Fabrication of Microtextured Composites

Refractory metals are a class of high-melting-temperature materials suitable for use in extreme environment applications. Interestingly, during additive manufacturing many pure refractory metals exhibit a switch from (001) to (111) build direction fiber preference with increasing surface energy density. Here we exploit this solidification physics to fabricate material with “mesoscale composite” engineered structures consisting of features with contrasting (001) and (111) build direction microtextures. Separately, elevated temperature tensile testing of EBM fabricated material with a randomized distribution of mixed (001)/(111)-fiber grains is shown to exhibit excellent properties. These results are utilized to build a crystal plasticity model for evaluating the local inelastic response of the composite mesoscale structures. Analysis of printed microstructures and microstructure-scale simulations indicate that both macro-scale and localized material behavior may be tailored. This strategy can be potentially used to synthesize materials with optimized performance for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate Effective Stress Measures: Predicting Creep Life for 3D Stresses Using 2D and 1D Creep Rupture Simulations and Data

Operating structural components experience complex loading conditions resulting in 3D stress states. Current design practice estimates multiaxial creep rupture life by mapping a general state of stress to a uniaxial creep rupture correlation using effective stress measures. The data supporting the development of effective stress measures are nearly always only uniaxial and biaxial, as 3D creep rupture tests are not widely available. This limitation means current effective stress measures must extrapolate from 2D to 3D stress states, potentially introducing extrapolation error. In this work, we use a physics-based, crystal plasticity finite element model to simulate uniaxial, biaxial, and triaxial creep rupture. Here, we use the virtual dataset to assess the accuracy of current and novel effective stress measures in extrapolating from 2D to 3D stresses and also explore how the predictive accuracy of the effective stress measures might change if experimental 3D rupture data was available. We confirm these conclusions, based on simulation data, against multiaxial creep rupture experimental data for several materials, drawn from the literature. The results of the virtual experiments show that calibrating effective stress measures using triaxial test data would significantly improve accuracy and that some effective stress measures are more accurate than others, particularly for highly triaxial stress states. Results obtained using experimental data confirm the numerical findings and suggest that a unified effective stress measure should include an explicit dependence on the first stress invariant, the maximum tensile principal stress, and the von Mises stress.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluating the grain-scale deformation behavior of a single-phase FCC high entropy alloy using synchrotron high energy diffraction microscopy

We report although the deformation behavior of high-entropy alloys (HEAs) has been extensively studied at the macroscale, many important properties have yet to be explored for these alloys at the microscale, thus hampering accurate prediction of damage and failure processes. Synchrotron high-energy diffraction microscopy (HEDM) and fast-Fourier transform-based crystal plasticity modeling was conducted to investigate the three-dimensional (3D) grain-resolved micromechanical response for approximately 1,900 constituent grains within a single-phase FCC HEA up to 1% applied strain. The evolution of grain-resolved elastic strains, lattice reorientations, and maximum resolved shear stresses (mRSS) were evaluated to quantify elastic, yield, and fully plastic behavior. Overall, the initial critical resolved shear stress (CRSS), determined via in situ HEDM and companion modeling, was found to be > 20% higher than estimated using the classical polycrystalline Taylor factor (M = 3.06). However, a descriptive parameter based on the average grain-resolved Taylor factor ($\overline{M}$) was found to show excellent agreement with plastic yielding behavior observed within HEDM datasets. Noticeable deviations in HEDM lattice reorientations compared to both EVP-FFT simulations and classical predictions for FCC polycrystals were discovered, highlighting the complexity in correlating local lattice reorientations, Taylor, and Schmid factors with plastic response for this material at the grain-scale. Therefore, it is anticipated that the overall trends and parameter identification of 3D grain-resolved properties in this study can serve as an important foundation for continued mesoscale investigation on both well-established and newly developed Cantor-like HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mobility of twinning dislocations in copper up to supersonic speeds

Understanding the mobility of twinning dislocations is important for multiscale modeling of crystal plasticity, especially at high strain rates, where such dislocations may reach transonic or supersonic speeds. Here, we used molecular dynamics simulations to investigate the relationship between dislocation velocity and the applied resolved shear stress of an edge twinning dislocation in copper up to supersonic speeds. The twinning dislocation mobility relation is composed of two branches separated by a band of forbidden velocities. The lower velocity branch is limited by the first transverse sound speed ~2000 m/s while the upper branch stretches from ~3500 m/s in the transonic regime to supersonic velocities. Twinning dislocations cannot undergo uniform steady-state motion at velocities within the forbidden band. Our simulation results also reveal that edge twinning dislocation motion in copper is kink-mediated. We discuss the implications of our findings for the motion of twins, twinning dislocations, and twinning dislocation kinks in copper.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring material microstructure and property in wire-laser directed energy deposition through a wiggle deposition strategy

Developing effective strategies to directly control material microstructure, property, and anisotropy is an active research area in metal additive manufacturing. This work develops a wiggle deposition pattern for wire-laser directed energy deposition (DED) of 316L stainless steel (SS) to modify the solidification texture, particularly in the building direction, in as-deposited samples. Through multi-physics simulation, operando near-infrared imaging, and synchrotron x-ray characterization, it is found that the wiggle deposition strategy induces highly dynamic melt flow and oscillating thermal gradient in the melt pool, which is responsible for the variation of preferable grain growth direction and crystallographic texture in the sample. The specific texture reduces the anisotropy in the tensile strength of as-printed 316L SS samples cut along different directions. Also, it largely increases the ductility along the build direction. Crystal plasticity simulation is performed to correlate the sample texture with mechanical property. In conclusion, this work offers a unique approach for tailoring local properties through the control of melt pool instability by applying different tool paths.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A microstructure-based modeling approach to predict the mechanical properties of Zr alloy with hydride precipitates

In nuclear reactors, hydrides can form in fuel cladding due to hydrogen absorption in ZIrcaloy and cause embrittlement. This work presents a microstructure-based finite element model to predict the stress-strain response of Zircaloy containing hydrides. Quantitative microstructural details extracted from scanning electron microscopy (SEM) images were used to generate heterogeneous microstructures including the morphology and spatial distribution of hydrides. The constitutive material model for zircaloy in this study is based on crystal plasticity theory which considers the hexagonal close-packed (HCP) atomic structure of Zircaloy material. The hydrides were modeled as brittle material along with a damage model. Hydride formation inside the zircoloy matrix results in residual stress. This phenomenon is also captured in this model. A parametric study has been conducted to understand the effect of volume fraction, orientation, and lamellae thickness of the hydride phase on the mechanical properties of the overall material.

Kulkarni, Shank S.↗
DOE OSTI2022

Using machine-learning to understand complex microstructural effects on the mechanical behavior of Ti-6Al-4V alloys

Structural materials properties are highly dependent on their microstructure. Their microstructure is in turn affected by multiple fabrication and thermo-mechanical treatment parameters, all of which conform a highly-dimensional parametric space with often hidden correlations that are difficult to extract by experimentation alone. This is particularly true for alloys of the dual-phase Ti-6Al-4V family, with their greatly complex and rich microstructures, which combine several intrinsic length scales associated with multiple grain and subgrain structures, grains with different crystal lattices (α and β phases), and complex chemistry. In this paper we use a comprehensive set of machine learning techniques to develop predictive tools relating the yield strength and hardening rate of these alloys to a set of input parameters covering extensive ranges. The data generator is a finite-element crystal plasticity model for polycrystal deformation that takes into account slip anisotropy and employs standard dislocation evolution models for the α and β phases of Ti-based alloys. Our dataset includes over two thousand independent simulations and is used to train the machine learning models, which are then used to establish correlations between microstructural parameters and the alloys’ mechanical response. Our results point to the most influential parameters affecting yield strength and hardening rate, information that can then be used to guide experimental synthesis and characterization efforts to save time and resources.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microstructure-Sensitive modeling of surface roughness and notch effects on extreme value fatigue response

Fatigue life knockdown due to surface roughness induces local stress concentrations. Physical fatigue experiments are crucial to qualify materials for use but are limited in their capability to examine the mechanisms underlying the fatigue crack formation driving force due to these stress concentrations. Microstructure-sensitive computational models can aid in this regard and are employed in this work to examine the effects of surface roughness in Al 7075-T6. Digital microstructure models are subjected to crystal plasticity finite element method (CPFEM) simulations to examine the combined effects of microstructure and grain scale asperities on the driving force for fatigue crack formation. Following elastic–plastic shakedown, mesoscale volume-averaged fatigue indicator parameters (FIPs) are computed within fatigue damage process zones of grains. An increase in the intensity of realistic surface roughness profiles corresponds accordingly to larger FIPs but it is difficult to precisely interpret the mechanisms and effects of this intensification. We thus parametrically investigate surface asperities that couple with microstructure and lack of constraint on slip at the free surface to describe microstructure-sensitive surface roughness knockdown effects on fatigue resistance. The depth of a single valley (i.e., notch) due to surface roughness is found to be more detrimental to fatigue resistance than the radius (i.e., notch width, not to be confused with notch acuity). Finally, we also find that different crystallographic textures, grain morphologies, and number of sampled grains have a limited effect on the depth of influence of these notches.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Attribution of heterogeneous stress distributions in low-grain polycrystals under conditions leading to damage

In high-purity polycrystalline metallic materials, voids tend to favor grain boundaries as nucleation sites due to the elevated stress states produced by granular interactions and the weakened grain boundary from the relative atomic disorder. To quantify the key factors of this elevated stress state, simple compression of a small multi-grain cylinder of body-centered cubic tantalum was simulated using a single crystal plasticity model that incorporates non-Schmid effects. Four increasingly complex synthetic microstructures were created to tractably incorporate grain boundary interactions, and a statistically significant number of combinations were performed by varying the initial crystallographic orientations of the microstructure. Most of these simulations produce the maximum von Mises stress on a grain boundary and less frequently at the multi-grain junctions. To build a statistical model for the maximum von Mises stress at the grain boundary, physically based features that could contribute to the elevated stress state were selected. Then, a learning algorithm based on information theory was used to identify which of these features contributed the most information to the data set. The identified features include a grain’s propensity to accommodate both elastic and plastic deformations and their directional components. The misalignment of the direction of each grain’s mechanical response was found to be strongly correlated to the magnitude of the stress near the grain boundary. For all of the synthetic microstructures, the statistical models produce a residual distribution that is nearly Gaussian with a variance of, at most, 10% of the prior distribution. The successful performance of the statistical model implies the correct identification of the physical features that cause severe stress localization in polycrystalline materials. The statistical models constructed here can be used to formulate a physically motivated void nucleation model which is sensitive to a microstructure’s propensity to produce elevated stress states. As a result, these statistical models also enable the design of material microstructures, in which the crystallographic orientation is chosen to resist void nucleation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In situ measurement of three-dimensional intergranular stress localizations and grain yielding under elastoplastic axial-torsional loading

The three-dimensional grain-averaged response of solid bar samples under non-proportional (NP) elastoplastic axial-torsional loading was investigated using in situ high energy diffraction microscopy (HEDM) and companion crystal plasticity finite element (CPFE) modeling. Important stress metrics including applied shear (σ θZ ) and axial (σ ZZ ) stress tensor components, stress and stress deviator tensor invariants (I 1 , J 2 , and J 3 ), von Mises equivalent stress (σ$^{grain}_{VM}$), maximum resolved shear stress (mRSS), stress triaxiality (η), and lode angle parameter ($\barθ$) values were tracked for ~300 grains under two different loading conditions: (1) Torsion-dominated loading (low NP) and (2) Tension-torsion loading (high NP) in equiatomic NiCoCr, a representative multicomponent face-centered cubic (FCC) superalloy. Overall, significant stress localizations existed within both samples as evidenced by the radial dependence of grain-resolved σ θZ , σ$^{grain}_{VM}$, and J 2 ; by comparison, I 1 , J 3 , η, and $\barθ$ metrics did not show discernible trends within the volume. These stress localizations reveal a complex interplay between axial and shear stress components (e.g., stress coupling) resulting in grain yielding near the sample surface largely driven by shear stress, whereas internal grain yielding was largely accommodated by axial stress. Grain-resolved stress localization trends were described well by the CPFE model, although some discrepancies in magnitude occurred, particularly for volumetric stress metrics (I 1 and η) due to initial type II residual stress distributions. The superposition of initial residual stress states onto CPFE grain-resolved data significantly improved model accuracy for η. This suggests that residual stresses more strongly influence the simulation of volumetric rather than deviatoric (yield) stress metrics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the role of geometrically necessary dislocations in void formation and growth in response to shock loading conditions in wrought and additively manufactured Ta

This study investigates the role of geometrically necessary dislocations (GNDs) and microstructure on void nucleation and growth in wrought and additively manufactured (AM) tantalum subjected to high-strain rate loading. Multi-modal 3D data was collected using TriBeam tomography to calculate GND densities and their spatial relationship to voids. A microstructural comparison between the wrought and AM samples identified distinct void shapes and locations, with intragranular voids and more spherical voids frequently observed in the AM dataset. Results indicate that voids preferentially form at both high-angle grain boundaries and low-angle subgrain boundaries, the latter of which are frequently observed in the AM material. Through a radial distribution analysis of all voids in the datasets, significant GND localization to near-void-surface regions was observed in both samples. 3D crystal plasticity simulations were employed to extend the experimental observations, revealing higher void growth rates in [111] oriented grains when compared to [001] grains. The simulations also suggest that GNDs can be generated as part of the void growth process, with more GND accumulation for growth in a [111] grain than a [001] grain. These findings provide valuable insights into the links between nanoscale void nucleation, mesoscale void growth, and microstructural effects in dynamically loaded tantalum.

36 MATERIALS SCIENCE↗