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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
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 OSTI2019

Void growth by dislocation adsorption

Here, we propose a dislocation adsorption-based mechanism for void growth in metals, wherein a void grows as dislocations from the bulk annihilate at its surface. The basic process is governed by glide and cross-slip of dislocations at the surface of a void. Using molecular dynamics simulations we show that when dislocations are present around a void, growth occurs more quickly and at much lower stresses than when the crystal is initially dislocation-free. Finally, we show that adsorption-mediated growth predicts an exponential dependence on the hydrostatic stress, consistent with the well-known Rice-Tracey equation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal plasticity finite element simulation of lattice rotation and x-ray diffraction during laser shock compression of tantalum

Here we present a crystal plasticity model tailored for high-pressure, high-strain-rate conditions that uses a multiscale treatment of dislocation-based slip kinetics. We use this model to analyze the pronounced plasticity-induced lattice rotations observed in shock-compressed polycrystalline tantalum via in situ x-ray diffraction. By making direct comparisons between experimentally measured and simulated texture evolution, we can explain how the details of the underlying slip kinetics control the degree of lattice rotation that ensues. Specifically, we show that only the highly nonlinear kinetics caused by dislocation nucleation can explain the magnitude of the rotation observed under shock compression. We demonstrate a good fit between our crystal plasticity model and x-ray diffraction data and exploit the data to quantify the dislocation nucleation rates that are otherwise poorly constrained by experiment in the dynamic compression regime.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Dislocation model for aseismic fault slip in the transverse ranges of Southern California

Geodetic data at a plate boundary can reveal the pattern of subsurface displacements that accompany plate motion. These displacements are modelled as the sum of rigid block motion and the elastic effects of frictional interaction between blocks. The frictional interactions are represented by uniform dislocation on each of several rectangular fault patches. The block velocities and fault parameters are then estimated from geodetic data. Bayesian inversion procedure employs prior estimates based on geological and seismological data. The method is applied to the Transverse Ranges, using prior geological and seismological data and geodetic data from the USGS trilateration networks. Geodetic data imply a displacement rate of about 20 mm/yr across the San Andreas Fault, while the geologic estimates exceed 30 mm/yr. The prior model and the final estimates both imply about 10 mm/yr crustal shortening normal to the trend of the San Andreas Fault. Aseismic fault motion is a major contributor to plate motion. The geodetic data can help to identify faults that are suffering rapid stress accumulation; in the Transverse Ranges those faults are the San Andreas and the Santa Susana.

Cheng, A.↗
DOE OSTI2022

Kink mechanism in Cu/Nb nanolaminates explored by $\mathcal{in}$ $\mathcal{situ}$ pillar compression

We report Nano metallic laminates (NMLs) exhibit different failure modes depending on the loading conditions due to their mechanical anisotropies. Kinking is a typical failure mode in many NMLs compressed along a layer-parallel direction. However, a detailed description of the microstructure evolution during kink band (KB) formation and an in-depth understanding of the formation mechanisms are lacking. In this work, the KB process is investigated in Cu/Nb NMLs by in situ micro pillar compression in the scanning electron microscope (SEM) along a layer-parallel direction. Post-mortem S/TEM and transmission Kikuchi diffraction (TKD) analyses show that kink banding leads to significant microstructure changes characterized by an accumulation of geometrically necessary dislocations (GNDs) and of tilt geometrically necessary boundaries (GNBs) near KB boundaries (KBBs). The distinct microstructure evolution implies that KB formation is facilitated by the inhomogeneous microstructures resulting in constrained deformation modes. Specifically, dislocations active on slip planes nearly parallel to the interfaces make a major contribution to kink evolution after the onset of kinking. Once layer-parallel slip systems are activated, preexisting lattice dislocations and dislocations nucleating from interfaces will accumulate as GNDs near KBBs via the stochastic storage of lattice dislocations that have certain Burgers vectors. GNDs can further transform into GNBs via cross-slip and climb driven processes near the KBB. Furthermore, GNBs near KBBs can grow by incorporating more GNDs or by coalescence to accommodate the KB evolution. We further hypothesize that microstructural perturbations and their ensuing stresses can initiate KB formation in Cu/Nb NMLs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Revealing the Subsurface Basal $\langle$a$\rangle$ Dislocation Activity in Magnesium Through Lattice Rotation Analysis

A method was proposed in this study to reveal the subsurface basal dislocation activity in Mg-Y alloy and determine the corresponding Burgers vector. This is achieved by correlating the slip directions of dislocations to the lattice rotation represented by the {0001} pole figure. The identified basal slip system by this approach was verified by micro-Laue diffraction. This method can be applied as a complementary method to the conventional slip trace analysis to study the dislocation behavior of Mg alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Postseismic viscoelastic deformation and stress. Part 2: Stress theory and computation; dependence of displacement, strain, and stress on fault parameters

A viscoelastic model for deformation and stress associated with earthquakes is reported. The model consists of a rectangular dislocation (strike slip fault) in a viscoelastic layer (lithosphere) lying over a viscoelastic half space (asthenosphere). The time dependent surface stresses are analyzed. The model predicts that near the fault a significant fraction of the stress that was reduced during the earthquake is recovered by viscoelastic softening of the lithosphere. By contrast, the strain shows very little change near the fault. The model also predicts that the stress changes associated with asthenospheric flow extend over a broader region than those associated with lithospheric relaxation even though the peak value is less. The dependence of the displacements, stresses on fault parameters studied. Peak values of strain and stress drop increase with increasing fault height and decrease with fault depth. Under many circumstances postseismic strains and stresses show an increase with decreasing depth to the lithosphere-asthenosphere boundary. Values of the strain and stress at distant points from the fault increase with fault area but are relatively insensitive to fault depth.

Cohen, S. C.↗
DOE OSTI2022

Self-equilibrated backstresses induce compensation between hardening and softening: Micromechanical and microstructural features

For crystal plasticity formulation neglecting the strain gradients at the dislocation scale, backstresses are necessary to satisfy the mesoscopic stress equilibrium and strain compatibility requirements. Backstresses in a material point and those between neighboring points are treated separately. Physically backstresses can dynamically induce either hardening or softening effects to adjust the dislocation hardening of slip systems, whereas the sum of the stresses resulting in backstresses in the representative volume element (RVE) is zero. Backstress hardening suppresses certain slip activities, while backstress softening triggers excess dislocations. A two-phase brass is studied. Backstresses make the hard phase deform smaller and the soft phase deform more than those without employing backstresses in a model. In the former, more homogeneous lattice strain and higher yield stress are obtained. Backstress has limited effects on the evolution of the critical resolved shear stress and crystallographic texture. Furthermore, it is a major cause of the banded structures featuring sharp crystallographic contrasts which are not parallel to the slip planes. Tests indicate that backstress induces a serrated behavior at the early stages of deformation and induces the geometrically necessary bands (GNBs), which are parallel to the macroscopic axes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Helical dislocation in twisted bilayer graphene

Here, we observe helical dislocation network in twisted bilayer graphene (tBLG), which is accompanied by large out-of-plane deformation. By atomistic calculations, we demonstrate two distinct out-of-plane deformation modes, breathing mode with small out-of-plane deformation and bending mode with one order larger corrugation magnitude compared to the breathing mode. The out-of-plane deformation is caused by inhomogeneous interlayer coupling resulting from the periodic stacking order of the tBLG moiré superlattice. Instead of commonly observed screw dislocation in tBLG, we demonstrate a slip-induced helical dislocation network in the bending mode tBLG. We show that bending mode deformation is more stable at low twist angles, as the energy savings due to interface energy exceeds the energy penalty due to the strain energy caused by the large out-of-plane deformation. Our work provides a detailed picture of a new helical dislocation structure in tBLG and establishes a direct connection between the dislocation and deformation. Therefore, understanding the dislocation mechanics of tBLG may open up the possibility to control the corrugation, and reveal an opportunity to tune the intriguing physical properties of twisted bilayer graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the three-dimensional spatial correlations of curved dislocation systems

Abstract Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a convolution length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow the arrangement of the discrete line system at two points—and thus the strength of their interactions at short range—to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of the correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain, and in turn, the dislocation density, but are seen to depend strongly on the convolution length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

Anderson, Joseph Pierre (ORCID:0000000329760903)↗
DOE OSTI2024

Mechanical properties and deformation mechanisms of single crystal Mg micropillars subjected to high-strain-rate C-axis compression

Here, the mechanical properties and deformation mechanisms of single crystal magnesium under c-axis quasi-static and high-strain rate compressions are investigated through in situ scanning electron microscope (SEM) experiments and post-mortem transmission electron microscope (TEM) characterization. The findings revealed that ductility and high rates of hardening are preserved for pillars as large as 15 μm. Furthermore, rate effects result in a mild increase in flow stress with plastic deformations controlled primarily by the slip of type dislocations. Importantly and in contrast to other literature reports, plastic deformation occurs in the absence of twining. As the strain increases and plastic deformation exceeds about 4%, crystal rotation activates basal slip, <$\mathrm{a}$> type dislocations, resulting in a more rate independent flow stress. TEM observation on micropillars compressed at a strain rate of 250/s, revealed the activation of {${11}$$\bar{2}$$\bar{2}$} < $\bar{1}$$\bar{1}23$ > slip systems and high mobility of screw dislocations as major contributors to plastic strains in excess of 10% without fracture. These findings are relevant to the design of lightweight materials used in transportation systems, e.g., selection of material grain size. Moreover, the experimental data here reported provides the materials science community with a unique opportunity to validate discrete dislocation dynamics (DDD) formulations employed in multiscale design of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Loading direction dependence of asymmetric response of pyramidal slip in rolled AZ31 magnesium alloy

Textured magnesium alloys usually exhibit anisotropic mechanical behavior due to the asymmetric activation of different twinning and slipping modes. This work focuses on the pyramidal slip responses of rolled AZ31 magnesium alloy under two loading conditions, compressive and tensile loading along the normal direction. Under the condition where the compressive loading direction is closely parallel to the c-axis of the unit cell, tensile twinning and basal slips are prohibited, dislocations then active and tend to accumulate at grain boundaries and form dislocation walls. Meanwhile, these dislocations exhibit zigzag morphologies, which result from the cross-slip from {$10\bar{1}1$} first-order pyramidal plane to {$11\bar{2}2$} second-order pyramidal plane, then back to {$10\bar{1}1$} first-order pyramidal plane. Under the condition where tensile twins are prevalent, {$10\bar{1}1$} first-order and {$11\bar{2}2$} second-order pyramidal dislocations are favorable to be activated. Both types of dislocations behave climb-like dissociations onto the basal plane, forming zigzag dislocations. first-order pyramidal plane to second-order pyramidal plane, then back to first-order pyramidal plane. Under the condition where tensile twins are prevalent, first-order and second-order pyramidal dislocations are favorable to be activated. Both types of dislocations behave climb-like dissociations onto the basal plane, forming zigzag dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sweep-tracing algorithm: in silico slip crystallography and tension-compression asymmetry in BCC metals

Abstract Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), dislocation lines can be now accurately detected and positioned in space and their Burgers vector unambiguously identified in silico, while the simulation is being performed. However, DXA extracts static snapshots of dislocation configurations that by themselves present no information on dislocation motion. Referred to as a sweep-tracing algorithm (STA), here we introduce a practical computational method to observe dislocation motion and to accurately quantify its important characteristics such as preferential slip planes (slip crystallography). STA reconnects pairs of successive snapshots extracted by DXA and computes elementary slip facets thus precisely tracing the motion of dislocation segments from one snapshot to the next. As a testbed for our new method, we apply STA to the analysis of dislocation motion in large-scale MD simulations of single crystal plasticity in BCC metals. We observe that, when the crystal is subjected to uniaxial deformation along its [001] axis, dislocation slip predominantly occurs on the {112} maximum resolved shear stress plane under tension, while in compression slip is non-crystallographic (pencil) resulting in asymmetric mechanical response. The marked contrast in the observed slip crystallography is attributed to the twinning/anti-twinning asymmetry of shears in the {112} planes relatively favoring dislocation motion in the twinning sense while hindering dislocations from moving in the anti-twinning directions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dislocation Patterning in Deforming Crystals: Theory, Computational Predictions and Validation (Final Technical Report)

This project was awarded for an initial period of three years, followed by a no-cost extension for one year and a funded one-year renewal. During the first four years, the project focused on investigating the role of dislocation reactions and dislocation correlation in dislocation patterning in FCC metals. During the fifth year, the scope of research was expanded to investigate the effects of composition inhomogeneity on the mesoscale plastic response of Body-Centered Cubic (BCC) alloys. In addition to its impact on metal hardening during deformation, dislocation patterning provides the microstructure information required to understand phenomena like fracture and recrystallization in metals. The Continuum Dislocation Dynamics (CDD) framework was the methodology used during the first four years, followed by the use of Discrete Dislocation Dynamics (DDD) during the fifth year. CDD is a density-based formalism of dislocation dynamics in which the plastic deformation of crystals is predicted together with the mesoscale dislocation patterns by tracking the space-time evolution of dislocations as driven by the applied stress, short-range and long-range interactions of dislocations, and cross slip. CDD is a crystal mechanics approach in which the plastic constitutive part is replaced with the equations of dislocation dynamics, which is driven by the internal stress via a mobility laws, while the evolution of the density gives the eigenstrain required to update the internal stress itself. The governing equations are thus those of crystal mechanics cast as an eigenstrain problem and those of dislocation transport and reactions. Our investigations during the first four years were driven by the hypothesis that that dislocation patterning is triggered by spatiotemporal dislocation density and internal stress fluctuations, and that such fluctuations influence the collective dislocation dynamic through their effects on the short-range reaction rates and the collective dislocation mobility. This hypothesis was tested by modeling the influence of the dislocation reactions and dislocation correlations on collective dislocation dynamics. The main research components during the first four years were: 1) Reformulation of the CDD framework to integrate the dislocation correlations and dislocation reactions. 2) Simulation of the dislocation correlations and quantifying their contribution to the long-range stress of complex dislocation systems. 3) Computational implementation of the updated CDD model for FCC single crystals and development of an efficient CDD code. 4) Investigation of dislocation patterning in FCC crystals based on the updated CDD model. Some key findings from these investigations were: 1) The patterning of dislocations is initiated by cross slip and internal stress fluctuations, and the refinement of the pattern results from junction formation. 2) Patterning is more prominent under high stress. 3) The correlation stress was found to be a significant part of the mean field stress in continuum representations of dislocation dynamics. During the last year of the project, we have established a method for performing dislocation dynamics in inhomogeneous alloys and demonstrated the impact of composition inhomogeneity on the characteristics of initial yielding and dislocation character in BCC alloys. We also tested this method using an irradiated ferritic alloy in which the composition and dislocation loops effects are both present. In doing so, we have considered two aspects of the role of inhomogeneity, the creation of internal coherency stress due to the dependence of the lattice parameter on the local composition, and the dependence of the dislocation mobility on the local composition. These two aspects resulted in an unexpected behavior of the dislocation system, and, in turn, the yielding behavior of BCC alloys. Key findings include: 1) The composition inhomogeneity in BCC alloys alters the well-known role of screw dislocations by forcing a level of waviness on the average dislocation character, thus destroying the screw character dominance in the yielding observed in pure or homogeneous BCC metals. 2) In the case of irradiated alloys, while composition inhomogeneity by itself and dislocation loops by themselves result in some hardening, the superposition of the two mechanisms does not result in the sum of the two contributions via any known rule. The latter result contradicts the classical works related hardening via multiple mechanisms, which state that various hardening mechanisms can be added linearly or using some Pythagorean additive rule. We were able to rationalize this unexpected result by a closer loop at the origin of the hardening mechanisms themselves, which both involved long-range elastic interactions with dislocations. We reached the conclusion that the hardening resulting from the total stress associated with these two mechanisms (current work) differs from the sum of the effects of the individual stress fields (classical literature). We have also found a major flaw in the classical theory of spinodal hardening. The latter theory never considered the impact of composition undulation on the solute hardening. We have built a new general theory accounting for the effect of solute friction together with the composition undulations on the dislocation configuration at Critical Resolved Shear Stress (CRSS), which is yielding a new definition of the spinodal hardening and new different results. This work is the first to recognize the lack of the role of solute in spinodal hardening theory of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrogen influences thermal activation parameters for dislocation glide during low cycle fatigue of 316L stainless steel

Measurements of activation areas are used to investigate the effect of hydrogen on the kinetics of dislocation glide during cyclic deformation in cold-worked 316L stainless steel. Non-charged and hydrogen-precharged (H-precharged) specimens were tested in low cycle fatigue (LCF) under plastic strain control. A series of plastic strain rate changes was performed periodically at the peak true plastic strain from the first cycle to half-life, and at various plastic strain values around stable hysteresis loops near half-life to determine the operational activation area, Δ a ∗. Both material conditions demonstrate a rapid increase in Δ a ∗ during the initial rapid softening followed by a region of approximately constant values coinciding with a reduced rate of softening. Near half-life, hydrogen reduces Δ a ∗ at a given true stress due to its effect on the activation distance and obstacle spacing. The magnitudes of Δ a ∗ reveal that bypassing solutes, cutting forest dislocations, and initiating cross slip are important mechanisms of thermally activated dislocation glide at all amplitudes, except hydrogen suppresses cross slip at the lowest plastic strain amplitudes. These results are supported by electron microscopy characterization of deformed microstructures. A Haasen plot analysis indicates that forest dislocations control the kinetics of deformation in both material conditions. It also reveals the presence of athermal obstacles in both non-charged and H-precharged conditions, likely dense dislocation tangles and cell walls. Additionally, the effect of hydrogen on microstructure evolution (by reducing the propensity for cross slip) leads to a dependence of athermal stress on plastic strain amplitude.

Activation area↗
DOE OSTI2025

Effect of reversible dislocation-based deformation on nanoparticle strain at failure

Molecular dynamics simulations are used to isolate and quantify the reversible and irreversible mechanisms that contribute to deformation in platinum nanoparticles under compression. Quantitative analysis reveals how the nucleation and entanglement of dislocations can lead to reversible dislocation-based deformation. Simulations run at different temperatures and loading conditions show that the formation of entangled dislocations is more likely at higher temperatures and is facilitated by loading orientations where dislocations nucleate on intersecting slip planes. The presence of entangled dislocations increases the strain at failure due to the ability of those dislocations to accommodate strain reversibly. The results are corroborated by the observation of similar entangled dislocation loops during in situ compression experiments on nanoparticles of the same material. Altogether, these findings provide insight into the role of dislocations in both reversible and irreversible deformation and their implications for nanoparticle stability and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Damage Detection and Electrical Performance Impact of Flat-Flexible Circuits

Flat-flexible circuits or ‘flex circuits’ have varied applications in electronics and in explosive detonation systems. They pose advantages over conventional coaxial cables in their ability to fit into small mechanical envelopes and routings. A typical flex circuit is composed of a laminated assembly of multiple layers of conductor and dielectric materials. Copper, because of its high electrical conductivity, is one of the primary materials used in flex circuit conductors. The conductor must maintain structural integrity and electrical continuity when the flexible circuit is bent during processing or to fit an application envelope. Under some strain conditions a cable may have degraded electrical performance even though visible damage may not be evident. Dislocation density can increase by mechanisms such as dislocation forest hardening, where gliding dislocations in primary slip planes get pinned at obstacles and form Frank-Read sources. Dislocation density increases within the conductor layers may impact electrical resistivity but would not necessarily result in visible mechanical failure. In some detonation applications, such as for building implosion for demolition, the time for signal transmission and voltage used for firing detonators can be critical. If the resistance in a single flex cable within a building demolition array is too high, the resultant demolition shape may be asymmetric, leading to unplanned damage to nearby structures and potential hazards to public safety. This study will apply non-destructive evaluation techniques to evaluate the detectability of damage accumulation in flat, flexible copper-conductor cables and discuss potential implications to their practical use.

42 ENGINEERING↗