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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A general kinetic framework for dislocation mobility derived from probabilistic cellular automaton simulations of the kink-pair mechanism

Dislocation mobility laws are essential components of dislocation-density-based crystal plasticity models. For dislocations governed by the kink-pair mechanism, however, existing formulations are typically limited to specific regimes due to the com plex interplay between stochastic kink-pair nucleation and lateral kink migration. In this work, we develop a general kinetic framework that expresses the average dislocation velocity as a function of mechanism-level variables: positive/negative kink pair nucleation rates, kink migration velocity, dislocation segment length, critical kink-pair width, and kink height. Probabilis tic cellular automaton simulations are used to capture the behavior of conceptual dislocation segments between the limiting conditions of migration outpacing nucleation on the one end and nucleation outpacing migration on the other. An elemen tary functional form that captures the system dynamics is suggested and fitted against the simulation results. This framework remains valid for arbitrary combinations of the six variables and is, therefore, compatible with any admissible constitutive re lations that describe their stress and temperature dependence. Comparisons with established approaches and experimental results confirm the robustness and physical consistency of the formulation, making it broadly applicable to material systems in which dislocation motion is governed by the kink-pair mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg

I 1 stacking faults (SFs) in Mg alloys are regarded as the nucleation sites of $\langle \text{c+a} \rangle$ dislocations that are critical for these alloys to achieve high ductility. Previously it was proposed that the formation of I 1 SFs requires the accumulations of a large number of vacancies, which are difficult to achieve at low temperatures. In this study, molecular dynamics (MD) and molecular statics (MS) simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries (GBs) in Mg and Mg-Y alloys under external loading along $\langle c \rangle$-axis. The results show the planar faults (PFs) on Pyramidal I planes first appear due to the nucleation and glide of $\langle {\frac {1}{2}}c + p\rangle$ partial dislocations from GBs, where $\langle p\rangle$ = ${\frac {1}{3}} \langle10\bar{1}0\rangle$. These partial dislocations with pyramidal PFs interact with other defects, including pyramidal PFs themselves, GBs, and $\langle p\rangle$ partial dislocations, generating a large amount of I 1 SFs. Detailed analyses show the nucleation and growth of I 1 SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion. Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I 1 SFs, which provide a possible reason for the experimental observations that Y promotes the $\langle{\text{c+a}}\rangle$ dislocation activities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accounting for the effect of dislocation climb-mediated flow on the anisotropy and texture evolution of Mg alloy, AZ31B

The current study explores the role that dislocation climb has in mediating plasticity a Mg alloy at moderately elevated temperatures. Interrupted tensile tests were performed on samples of Mg alloy, AZ31B, sheet in the O temper condition over a range of strain rates (10 -5 to 10 -1 s -1 ) and temperatures (20–350°C) along the rolling and transverse directions. Experimental measurements of the resulting strain anisotropy and texture evolution were used as constraints during a parametric study employing a new crystal plasticity model (VPSC-CLIMB), which explicitly accounts for the kinematics of dislocation climb. The results reveal that the climb of basal (a) dislocations is not only important for dislocation recovery, but also demonstrate that climb accommodates a significant fraction of the strain in conditions where a power-law creep-type constitutive response prevails. This work does not discredit the notion that non-basal slip of (a) and (c+a) dislocations is important over a wide range of temperatures and strain rates. However, it demonstrates that the activation of dislocation climb as the mechanistic change within the power law regime provides an explanation for a wide range of observations, including the simultaneous reduction in strain anisotropy, slowed texture evolution, and rapid increase in strain rate sensitivity. Finally, it is hypothesized that these conclusions may even apply to cases in which grain boundary sliding and/or dynamic recrystallization are observed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Chemical complexity suppresses interstitial solute segregation to screw dislocation cores in the bcc NbTaTiHfZr high-entropy alloy

Recent reports suggest that interstitial solute additions to body-centered cubic (bcc) high-entropy alloys (HEAs) may enhance their mechanical properties. However, details of interactions between interstitial atoms and dislocations in these HEAs remain incompletely understood. Using first-principles calculations, we examine the energetics of C, N, and O interstitial solutes in elemental bcc metals and NbTaTiHfZr, focusing on their segregation in screw dislocation cores. We examine two types of core sites and show that the low-energy configuration and associated segregation energy depend on the transition metal group. In NbTaTiHfZr, we find that chemical complexity substantially suppresses interstitial segregation in dislocation cores, as fluctuations in bulk solute energies induce energetically favorable sites that disfavor segregation to core sites. Local chemical order further enhances this effect by promoting solute clustering away from dislocation cores. These findings reveal fundamental differences between the behavior of interstitial atoms in elemental metals and HEAs, with implications for high-temperature plasticity and dynamic strain aging.

Body-centered cubic transition metals↗
DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ high-energy X-ray study of deformation mechanisms in additively manufactured 316L stainless steel

A key structural material planned to be used in the core of the Transformational Challenge Reactor is the additively manufactured 316L stainless steel (AM 316L SS). While the deformation of conventionally-manufactured 316 SS have been extensively studied, the deformation mechanism of AM 316L SS is less known. Here the room-temperature tensile behavior of AM 316L SS was studied in situ using high-energy X-ray diffraction and X-ray tomography. Diffraction yielded the lattice strains and the dislocation densi-ties of the AM 316L SS, which were compared to those of a conventionally processed 316H SS. It was found that while the conventional 316H SS had three distinct deformation stages, namely stage II ather-mal hardening, stage III dynamic recovery, and stage IV, the AM 316L experienced only the stages III and IV after an initial transitional period. The plastic instability stresses (PIS), i.e. the true ultimate tensile strength, were nearly the same in both materials. The AM 316L had very low dislocation barrier strength throughout the plastic deformation, which, in combination with the invariant PIS, explained its high dis-location storage capability and the attractive combination of strength and ductility. Tomography revealed morphological changes of the built-in pores in the AM 316L during deformation and fracture, and it was concluded that large pores close to the surface might have significant roles in the necking stage.

316 stainless steel↗
DOE OSTI2021

Atomistic and phase field simulations of three dimensional interactions of {$10\bar12$} twins with grain boundaries in Mg: twin transmission and dislocation emission

In polycrystals, the interaction of dislocations and twins with grain boundaries (GBs) plays a role in hardening and formability during plastic deformation. While dislocation-GB interactions are relatively well-understood, twin-GB interactions remain mostly unknown. In this work, an approach using molecular dynamics and phase-field simulations is followed to study the forward and lateral interactions between {$10\bar12$} twins and tilt grain boundaries in Mg. Molecular dynamics results show that the resolved shear stress on slip/twinning modes of the neighboring grain, not the geometric alignment, is the dominant factor in determining the outcome of the twin-GB interactions. For some lateral interaction configurations, as the misorientation angle increases, the resolved shear stress on the same {$10\bar12$} twin variant of the neighboring grain reduces while it increases for slip or I 2 stacking fault emissions or other twin modes such as {$11\bar12$} and {$10\bar11$}, explaining why twin transmission is not seen at high misorientation angles. Furthermore, lateral and forward interactions of the twin with tilt grain boundaries whose misorientation axes are normal to the coherent twin boundary show significantly different outcomes. For the forward interaction, the twin is absorbed and stacking faults are emitted when interacting for low misorientation angles (up to 30°) while the lateral interaction results in twin transmission, nucleation of a {$11\bar12$} twin, and emission of I 2 stacking faults. Finally, comparisons between twin interactions with symmetric and asymmetric tilt GBs with different GB structures show similar outcomes.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Stiffness and damping characteristics of aluminum in creep

Tensile creep tests conducted at 200 C were performed on annealed commercially pure aluminum specimens in order to measure the dominant elevated temperature dislocation processes. Testing consisted of applying small lateral loads to measure flexural stiffness, and vibrating the specimens laterally in order to measure dynamic modulus and internal damping. It was concluded that (1) the strain hardening increased static stiffness and decreased internal damping during early creep, and (2) the dynamic modulus remained essentially constant at the elastic value during creep. These results imply that primary creep may constitute a mechanism of recovery of dislocatory disorder induced by yielding the material during loading, and that the inelastic modulus utilized as a mathematical concept in several creep buckling theories is not a directly measurable material property.

Berkovits, A.↗
DOE OSTI2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW) x Zr y (TaTi) 1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW) 85 Zr 7.5 (TaTi) 7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. Furthermore, this alloy shows identical cyclic deformation characteristics during uniaxial < 100 > loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid–vacuum interface

In this work, we induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid–vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Controlling Deformation in Al/Ti: How Interface Roughness and Orientation Drive Bimetal Mechanics

The microstructural characteristics and morphology of interfaces in metals can be crucial in governing the initiation of plasticity and early deformation mechanisms under extreme conditions. During high-strain-rate deformation, these interfaces significantly affect dislocation nucleation, twinning, and other mechanisms that directly impact material strength and failure. Despite their importance, a substantial knowledge gap remains between the observed macroscopic material behavior and the underlying role of bimetal interfaces in plasticity initiation. Here, to address this gap, large-scale molecular dynamics simulations are performed on Al/Ti bimetal structures to examine the effect of interface characteristics on the onset of plasticity under uniaxial compression. Specifically, this study investigates how interface roughness (flat vs waveform interfaces) modifies the initiation of plastic events in the microstructure. Atomistic simulations indicate that interface roughness (a microscopic behavior) reduces the stress required for dislocation nucleation, thereby reducing the peak stress relative to a flat interface. For the square interface, the step height strongly influences plasticity initiation by setting the separation of locally flat regions. Varying the interface rotation relative to the loading direction (macroscopic behavior) reveals that the peak stress for both flat and waveform interfaces initially decreases and then increases with rotation, accompanied by a shift in dominant mechanisms—from Al twinning (flat) to interface sliding and Ti-dominated phase transformation and twinning at lower angles. The change in the stress-strain slope during initial compression reflects how rotation alters the resolved shear stress and activates different slip systems. Overall, the study provides valuable insights into the role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Imaging Light‐Induced Migration of Dislocations in Halide Perovskites with 3D Nanoscale Strain Mapping

Abstract In recent years, halide perovskite materials have been used to make high‐performance solar cells and light‐emitting devices. However, material defects still limit device performance and stability. Here, synchrotron‐based Bragg coherent diffraction imaging is used to visualize nanoscale strain fields, such as those local to defects, in halide perovskite microcrystals. Significant strain heterogeneity within MAPbBr 3 (MA = CH 3 NH 3 + ) crystals is found in spite of their high optoelectronic quality, and both 〈100〉 and 〈110〉 edge dislocations are identified through analysis of their local strain fields. By imaging these defects and strain fields in situ under continuous illumination, dramatic light‐induced dislocation migration across hundreds of nanometers is uncovered. Further, by selectively studying crystals that are damaged by the X‐ray beam, large dislocation densities and increased nanoscale strains are correlated with material degradation and substantially altered optoelectronic properties assessed using photoluminescence microscopy measurements. These results demonstrate the dynamic nature of extended defects and strain in halide perovskites, which will have important consequences for device performance and operational stability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gas Bubble Evolution in Polycrystalline UMo Fuels Under Elastic-Plastic Deformation: A Phase-Field Model With Crystal-Plasticity

In monolithic UMo fuels, the interaction between the Al cladding and large gas bubble volumetric swelling causes both elastic-plastic and creep deformation. In this work, a phase-field model of gas bubble evolution in polycrystalline UMo under elastic-plastic deformation was developed for studying the dynamic interaction between evolving gas bubble/voids and deformation. A crystal plasticity model, which assumes that the plastic strain rate is proportional to resolved shear stresses of dislocation slip systems on their slip planes, was used to describe plastic deformation in polycrystalline UMo. Xe diffusion and gas bubble evolution are driven by the minimization of chemical and deformation energies in the phase-field model, while evolving gas bubble structure was used to update the mechanical properties in the crystal plasticity model. With the developed model, we simulated the effect of gas bubble structures (different volume fractions and internal gas pressures) on stress-strain curves and the effect of local stresses on gas bubble evolution. The results show that 1) the effective Young’s modulus and yield stress decrease with the increase of gas bubble volume fraction; 2) the hardening coefficient increases with the increase of gas bubble volume fraction, especially for gas bubbles with higher internal pressure; and 3) the pressure dependence of Xe thermodynamic and kinetic properties in addition to the local stress state determine gas bubble growth or shrinkage. The simulated results can serve as a guide to improve material property models for macroscale fuel performance modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamic Scaling Analysis of Accelerated Irradiation Testing on Additive Manufacturing Materials by Positron Annihilation

The timely applications of Additive Manufacturing (AM) materials in nuclear environments require accelerated irradiation tests, mainly ion irradiation to enable rapid prototyping. Low dose ion irradiation would cause sub-nanostructure changes by generation of lattice defects, vacancies, vacancy clusters and voids and void swelling caused by cellular dislocations. Positron Annihilation Lifetime (PAL), a novel technology, sensitive towards sub-nanostructure morphology with high accuracy (about 10-7 vacancy per atom), supported by Transition Electron Microscope (TEM) would be applied to identify the type and total size of the defects. The subsequent PAL measurements and TEM surface studies would be followed by PAL analysis that includes sophisticated trapping model. The PAS results would become an input to dynamic scaling analysis (that predicts radiation effects from low dose studies for high dose effects), which incorporate mean-field theory model. The final effect is an in-depth understanding of the microstructure evolution of AM materials under ion irradiation which can be extrapolated to the studies of neutron irradiation, since ion-irradiation takes less time and do not cause the irradiation hazard. The working hypothesis is that PAL technology, that have excellent sensitivity to low-defect concentration would help to identify ion-induced material damage on the atomic and nano-scale level, which then could be extrapolated to understand the neutron damage better.

accelerated irradiation testing↗
DOE OSTI2023

Taming the Pseudoelastic Response of Nitinol Using Ion Implantation

Implantation of Ni 50.5 Ti 49.5 wire with 30 MeV Ni 6+ ions at doses (< 0.1 DPA) typically smaller than employed in the literature is shown to systematically alter the pseudoelastic response, with extrema in Berkovich nanoindentation load (+50%), hysteresis (–60%), and recoverable displacement (–19%) occurring at ~ 3.6 μm below the implantation surface. These extraordinary values are attributed to ~ 10 to 20 nm amorphous clusters that constrain the stress-induced B2-B19' phase transformation. This is substantiated by phase field simulations of crystalline-amorphous composites and molecular dynamics simulations of crystalline-vacancy cluster composites showing the spatial refinement of martensite caused by nm-scale defects. Finally, the results suggest that ion implantation may potentially expand the processing and performance space for NiTi, by creating amorphous defects at smaller length scales than dislocation substructures produced by conventional deformation processing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗
DOE OSTI2020

Phase field modeling of discontinuous dynamic recrystallization in hot deformation of magnesium alloys

We have developed a quantitative phase field model of discontinuous dynamic recrystallization (PF-DDRX) for investigating grain structure evolution and its impact on mechanical response in magnesium alloy during hot deformation. A set of isothermal compression tests were conducted by Gleeble thermo-mechanical simulator and used to determine PF-DDRX model parameters such as critical stresses of recrystallization, activation energies of dislocation, grain boundaries and recrystallization grain nucleation. In the simulations, the experimentally measured average grain size and distribution were used to generate initial microstructures. The results show that the typical ‘necklace’ microstructures observed in DDRX forms at the earlier stage of recrystallization. The inhomogeneity of microstructures first increases rapidly and then decreases gradually and reaches a constant with the increase of dynamic recrystallization volume fraction. Both predicted grain structure and mechanical response are in good agreement with experimental results. This demonstrates that the model parameters determined by experimental data are reliable for the developed PF-DDRX model to predict the grain structure evolution and flow behavior of AZ80 magnesium alloy under hot deformation. This work presents a path to combine experiments and modeling to give quantitative prediction and minimize experimental cost.

magnesium alloy, Phase field method, dynamic recry↗