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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations

When a dislocation moves through a field of mobile solute atoms, solutes segregate to the dislocation and form Cottrell atmospheres which exert solute drag forces. Over the last 70 years, continuum theory has been used extensively to estimate these drag forces and their dependence on the dislocation velocity, however few prior works have validated the accuracy of continuum theories. Here, in this work, molecular dynamics (MD) simulations of dislocation motion in face-centered cubic Ni containing interstitial H atoms were performed in order to test the accuracy of continuum theory predictions. Our results demonstrate that continuum theory provides an accurate estimate of the solute drag force for velocities below the critical velocity at which the solute drag force is maximized. Above the critical velocity, continuum theory systematically deviates from MD. Additional analysis reveals that this deviation results from the multi-valued and unstable nature of solute drag under load control, and also from the transition to random solute drag which occurs at high velocities.

Dislocations↗
DOE OSTI2025

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high-dislocation-density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation structure(s) (DDS) obtained from atomistic simulations. Our new DDS-DFXM model integrates a non-singular formulation for calculating the local strain from the DDS and an efficient geometrical optics algorithm for computing the DFXM image from the strain field. We apply the model to complex DDS obtained from a large-scale mol­ecular dynamics simulation of compressive loading on single-crystal silicon. Simulated DFXM images exhibit prominent contrast for dislocation features between the multiple slip systems, demonstrating the potential of DFXM to resolve features from dislocation multiplication. In conclusion, the integrated DDS-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for a range of measurements across shock plasticity and the broader materials science community.

X-ray imaging↗
DOE OSTI2025

Mechanistic nuclear fuel performance modeling of uranium nitride

Uranium mononitride (UN) is a nuclear fuel candidate for advanced reactor designs and an alternative being considered for light water reactors due to its higher thermal conductivity and uranium density than UO 2 . As with any nuclear fuel, swelling and fission gas release are important factors for safety, while also being some of the hardest phenomena to predict with a high degree of confidence. Getting a grasp on the gas swelling behavior and release is crucial to lower the barrier for UN utilization. An accelerated swelling rate at high temperatures observed experimentally, sometimes referred to as “breakaway swelling,” further complicates the prediction of fuel performance of UN. A mechanistic model has been developed using a multiscale approach to describe the intragranular and intergranular fission gas behavior. Lower-length-scale calculations have been employed to inform models of the gas and self-diffusion behavior, resolution rate, and bubble shape. Leveraging previous work on high burnup UO 2 , two populations of intragranular bubbles are considered; small bulk bubbles and larger bubbles located along dislocations. The dislocation bubbles were found to be crucial to the overall swelling behavior, and the breakaway swelling transition was associated with the transition in the gas atom diffusion mechanism from an irradiation-induced athermal diffusion regime at lower temperatures to an intrinsic thermal equilibrium regime at higher temperatures, accelerating the growth of the dislocation bubbles. Similarly, the threshold for fission gas release was associated with the grain boundary vacancy diffusivity surpassing the gas atom diffusivity at sufficiently high temperatures, allowing the over-pressurized grain boundary bubble to grow in size and interconnect. Using thermo-mechanical models with the fission gas model, two integral fuel pin assessment cases were simulated. Finally, this work demonstrates the ability of a multiscale approach to accelerate the understanding of advanced fuel forms when experimental data is limited.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Unraveling the implications of finite specimen size on the interpretation of dynamic experiments for polycrystalline aluminum through direct numerical simulations

Normal and Pressure-shear plate impact (NPI and PSPI) experiments are popular experimental techniques for studying the mean-field macroscopic behavior of polycrystalline metals under high-rate dynamic loading. However, since both configurations rely upon geometry for subjecting the specimen to high strain rates, these experiments often involve a limited specimen size. Moreover, because of the inherent heterogeneities present within polycrystalline metals, it is difficult to ascertain if the size of the specimen and/or regions where measurements are made are sufficiently large for making representative inferences about the mean-field macroscopic properties from single-point velocity measurements. In the present study, we quantify the expected measurement variability on observable point measurements in NPI and PSPI experiments by carrying out direct numerical simulations (DNS) of statistically representative polycrystalline microstructures subjected to dynamic compression and compression-shear loading. In particular, we consider the role of specific material heterogeneities (e.g. the grain-to-grain difference in size, crystallographic orientation) on dispersion in the normal and transverse particle velocity records and on local fluctuations in key state variables (e.g. velocity, accumulated plastic strain) by incorporating these effects directly into a representative synthetic microstructure geometry and crystalline description of pure polycrystalline aluminum. The form of the present study is a large parametric investigation, consisting of ten ensembles of one hundred simulations. Each of the thousand simulations reflects a randomly realized synthetic microstructure in one of five cases of decreasing average grain size for the two loading configurations. Our analysis of the DNS results demonstrates that for both of these experimental configurations, the grain size directly correlates with the coefficient of variation (CV) in simulated point measurements, showing a convergent decrease in CV to zero (i.e. particle velocity record approaches the mean-field value) with decreasing grain size. Remarkably, the magnitude of variations in the particle velocity record is shown to be largest where the deviatoric stresses are most significant. In the case of NPI, this occurs at the elastic and plastic wavefront, whereas, in the case of PSPI, the magnitude of fluctuations are approximately constant throughout the experimental window time. The reasoning for the scatter in particle velocity due to the heterogeneous microstructure is demonstrated to be dependent on the mechanisms for accommodating deformation and on the interaction of reflection waves generated at sites of heterogeneities occurring at the scale of grains. Lastly, we develop a power-law description for the magnitude of scattering versus characteristic length, which provides a statistical framework for assessing the required number of grains per characteristic specimen dimension for minimizing scatter within these two experimental configurations (NPI, PSPI).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys

We report strengthening in complex multicomponent systems such as solid solution alloys is controlled primarily by the dynamic interactions between dislocation lines and heterogeneously distributed solute species. Modeling of extended defect length scales in such multicomponent systems becomes prohibitively expensive, motivating the development of reduced order approaches. This work explores the application of the Concurrent Atomistic-Continuum (CAC) method to model dislocation mobility in random alloys at extended length scales. By employing recently developed average-atom interatomic potentials, the average “bulk” material response in coarse-grained regions interacts with true random solute species in the atomistic-scale domain. We demonstrate that spurious stresses in domain resolution transition regions are eliminated entirely due to the CAC formulation. Simultaneously, the key details of local stress fluctuation due to randomness in the dislocation core region are captured, and fluctuating stress smoothly decays to the long-range dislocation stress field response. Dislocation mobility calculations, for line lengths over 400 nm, are computed as a function of alloy composition in the model FeNiCr system and compared to full molecular dynamics (MD). The results capture the composition-dependent trends, while reducing degrees of freedom by nearly 40%. This approach can be readily extended to any system described by an EAM potential and facilitates the study of large-scale defect dynamics in complex solute environments to support computational alloy design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Prismatic-to-basal plastic slip transition in zirconium

Here, we model three-dimensional dislocation ensembles in Zr pillars using newly developed mobility laws for dislocations on prismatic and basal planes. The effects of the loading orientation and temperature on the micro-scale mechanical response of single crystals are systematically explored. Easy dislocation glide is observed on prismatic planes, while hard glide occurs on basal planes. By selection of sample temperature and loading orientation, we show that the transition from prismatic to basal glide of dislocation ensembles can be controlled. We also show that the presence of dislocation cross-slip strongly promotes prismatic glide as a result of prismatic/basal cross-slip energy asymmetry. Cross-slip does not alter the occurrence of plastic slip transition but only induces a shift towards higher temperatures. The preponderance of plastic slip on basal or prismatic planes is found to be mediated by a transitional dislocation, which is composed of glissile segments on parallel prismatic planes connected by glissile super-jogs on basal planes. These findings provide a mechanistic understanding of experiments and highlight the significance of transitional prismatic-basal dislocations on the macroscopic characteristics of plasticity in HCP crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A critical dislocation velocity for serration mechanism transition in a nickel-chromium solid solution alloy

Here, the influence of strain rate across three orders of magnitude (1.70 × 10 –5 /s to 1.43 × 10 –2 /s) along with the effect of the plastic strain accumulation (up to 10%) on the serrated plastic flow were investigated in the nickel-chromium (Ni-Cr) solid solution alloy Nimonic 75 by performing constant-strain-rate tension testing at 600 °C. As the strain rate decreased, the critical strain for the onset of serrations transitioned from normal behavior to inverse behavior. The serrated flow was characterized as Type A+B serration at high strain rate (1.43 × 10 –2 /s). In the intermediate strain-rate regime (1.43 × 10 –3 /s and 1.45 × 10 –4 /s), Type B serrations were observed and followed by a transformation to Type C+B serrations. At the low strain rate (1.70 × 10 –5 /s), the plastic flow immediately displayed Type C serrations, which later evolved into Type C+B serrations. Regardless of the strain rate, plastic strain, or dislocation density, a critical dislocation velocity falling in the range of 1.2 × 10 –6 – 2.2 × 10 –6 m/s was identified to signify the onset of Type C serration, whereby the mobile dislocations break free from the solute cloud for short bursts of deformation. Finally, a novel model by solute rearrangement across dislocation cores was used to understand how the critical dislocation velocity is quantitatively determined by the rate at which solute atoms are able to hop across the glide plane as a partial dislocation core moves through the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray induced grain boundary formation and grain rotation in Bi 2 Se 3

Optimizing grain boundary characteristics in polycrystalline materials can improve their properties. Many processing methods have been developed for grain boundary manipulation, including the use of intense radiation in certain applications. Here, in this work, we used X-ray free electron laser pulses to irradiate single-crystalline bismuth selenide (Bi 2 Se 3 ) and observed grain boundary formation and subsequent grain rotation in response to the X-ray radiation. Our observations with simultaneous transmission X-ray microscopy and X-ray diffraction demonstrate how intense X-ray radiation can rapidly change size and texture of grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries

Here we present a numerical methodology to compute the Nye-tensor fingerprints of dislocation loop absorption at grain boundaries (GBs) for comparison with TEM observations of irradiated polycrystals. Our approach links atomistic simulations of self-interstitial atom (SIA) prismatic loops gliding toward and interacting with GBs in body-centered cubic iron with experimentally extracted geometrically necessary dislocation (GND) maps to facilitate the interpretation of damage processes. The Nye-tensor analysis is strongly mesh-size dependent—corresponding to resolution-dependent TEM observations. The method computes GND fingerprints from discretized dislocation line segments extracted from molecular dynamics simulations of dislocation loops being absorbed at a GB. Specifically, we perform MD simulation of prismatic loops of two diameters and monitor the three stages of the absorption process: loop glide, the partial, and full absorption of the loops at a [1 0 0] symmetric tilt GB. These methods provide a framework for future investigations of the nature of defect absorption by grain boundaries under irradiation conditions.

36 MATERIALS SCIENCE↗
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 OSTI2020

Transient solute drag and strain aging of dislocations

The transient drag force exerted by mobile solutes on a moving dislocation is computed using continuum theory. These mobile solutes form so-called Cottrell atmospheres around dislocations during static and dynamic strain aging. We evaluate the evolution of the drag force exerted by the atmosphere under two velocity time-histories: impulsive acceleration to a chosen velocity and a constant acceleration rate. A particular focus is on the conditions under which the stationary limit assumed by theories of dynamic strain aging is obeyed. According to our results, two conditions—one on the dislocation velocity and one on the acceleration rate—must be satisfied for the stationary limit to hold. Using the Orowan relation and a line tension model, we obtain estimates for the temperature, stress, strain rate, and dislocation density regimes where the stationary limit is valid, and compare these results with experiments for a few material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymorphic structure of $\langle a \rangle$-type screw dislocation cores in $\alpha$-Ti

The dislocation core structure has a significant role in determining the dominant slip plane and the magnitude of the Peierls stress for a dislocation. An important challenge when studying dislocation cores is to determine the stable and metastable core morphologies, and then relate these structures to the dynamics of the dislocations. ere this study introduces a method for identifying core structures that are metastable at zero temperature. Application of this method to $\langle$a$\rangle$-type screw dislocations in α-Ti (as described using an empirical potential) reveals a multitude of (meta)stable nonplanar cores. Molecular dynamics studies show how the competing metastable core structures determine the properties of the dislocations at temperature and under a range of non-Schmid stresses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strengthening of tungsten by coherent rhenium precipitates formed during low fluence irradiation

Experimental data show that the accumulation of rhenium and osmium from transmutation reactions severely affect the microstructural evolution and property degradation of tungsten-based materials under neutron irradiation. Theory and modeling have confirmed that Re atom transport in W is by irradiation-produced migrating self-interstitial atoms. With this diffusion mode in operation, a specific microstructure evolution is realized when at relatively low neutron fluence the Re-rich precipitates are formed, while the void and interstitial loop population development is suppressed, affecting the mechanical properties. Here, this research shows the effect of small coherent Re-rich precipitates on the dislocation glide under stress, investigated using the molecular dynamics approach with empirical interatomic potentials. The results are compared with an earlier simulation of void hardening in W. It is demonstrated that small coherent Re-rich precipitates of less than 6 nm diameter represent relatively weak obstacles for moving edge dislocations. The implication of these results on the interpretation of experimental results is discussed.

36 MATERIALS SCIENCE↗