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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twinning pathways enabled by precipitates in $\mathrm{AZ91}$

While precipitates have been shown to substantially strengthen magnesium alloys by blocking the glide of dislocations inside the grain, the interactions between these precipitates and deformation twins, which commonly occur in these alloys, are much less understood. Here, in this work, an elasto-viscoplastic fast-Fourier-transform (EVP-FFT) model is used to study the interactions between plate-shaped basal precipitates and propagating $10\bar{1}2$ tensile twins in AZ91 Mg alloy. The results suggest that while precipitates may impede the propagation and thickening of twins, they can also cause stress localizations that can promote the formation of multiple new twins of the same or different crystallographic variants. We show that the location of the twin-precipitate interaction site, whether precipitate-central or precipitate-edge impingement, and the thickness of the precipitate can influence the propensity for twins to expand around the precipitate or nucleate a new twin on the other side of it. Depending on the twin-precipitate impingement site, we propose multiple twinning pathways that can help explain how twins can proliferate in the magnesium alloys in the presence of precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dielectrics Under Extreme Electric Fields: In Situ Studies on Nanoscale Mechanisms (Final Technical Report)

The lack of materials that can function reliably under extreme electric fields is a critical roadblock to achieving higher energy efficiency and extended service lifetime of devices in electricity generation, transmission, and consumption. Materials typically fail at two or three orders of magnitude below their theoretical dielectric breakdown strength. Identifying the origins of premature dielectric breakdown using state-of-the-art characterization tools will, therefore, enable the design and discovery of transformational materials capable of approaching their intrinsic limits. The vast improvement in the resolution power of imaging tools, combined with the recently developed in situ electric biasing technique, has made high resolution observations of dielectric breakdown as it happens possible. The overall goal of the project is to directly image the dynamic processes of defect formation, accumulation, and interaction with preexisting defects (e.g., dislocations, domain walls, and grain boundaries in crystalline dielectric films) under electric fields up to 1,000 MV/m with a temporal resolution better than 5 microseconds. Using the newly acquired, custom-made Hysitron PI95 transmission electron microscopy (TEM) specimen holder, in situ TEM observations of breakdown at the sub nanometer resolution will be made on representative dielectric compounds with progressive complexities: the linear dielectric SiO 2 , CuO, and TiO 2 , the ferroelectric BaTiO 3 nanocrystals and nanocubes. Through direct observation of the breakdown event at high spatial and temporal resolutions, the nanoscale mechanisms for the failure of dielectrics under intense electric fields will be identified. The results of the project will be applied to the design and processing of new dielectric materials with higher efficiency, improved reliability, and a prolonged lifetime. Such new dielectrics are urgently needed for modernizing energy infrastructures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Development of a MOOSE-based crystal plasticity model with irradiation defect evolution for irradiation creep in 316

Irradiation creep and irradiation swelling are two of the lifetime limiting factors for structural materials in nuclear reactors. These mechanical effects are driven by irradiation defect evolution and the interaction of those defects with dislocations in the microstructure. We present here a coupled cluster dynamics – crystal plasticity approach to model irradiation swelling and creep behavior in 316 SS. The time-dependent evolution of irradiation defects is calculated with a cluster dynamics approach and passed to the crystal plasticity model to compute the dislocation evolution. We show the impact of the irradiation defect evolution on the stress state in the material, which drives inelastic deformation through dislocation motion. The inelastic deformation in the 316 SS is dependent on the dose rate, where the inelastic deformation driven by the early-stage irradiation defect evolution determines the mechanical behavior of the 316 SS.

316 Stainless Steels↗
DOE OSTI2022

Analysis of Deformation Mechanisms, Strain Localization, and Fracture in Highly Irradiated Austenitic Steels – Light-Water Reactor Core Materials – via Advanced inSEM Techniques

The present report describes the establishing of an advanced experimental approach – high-resolution digital image correlation or µDIC – for testing miniature irradiated specimens in the ORNL’s Low Activation Materials Development and Analysis (LAMDA) facility. As expected, the µDIC approach will allow for studying strain localization inside grains, for instance, during dislocation channel-grain boundary interaction processes. This information is of high importance for understanding degradation processes in irradiated austenitic steels – in-core materials of Light Water Reactors. The Level 4 report provides a brief introduction, lists materials designated for µDIC testing and delivered in LAMDA this FY, discusses methodical concerns and preliminary observations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning

In this paper, we perform concurrent atomistic–continuum (CAC) simulations to assess the contribution of the internal stress induced by the microscale dislocation pileup at an atomically structured interface to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) the pileup-induced internal stress concentration profile follows neither the classical Eshelby model nor the super-dislocation model alone, but a combination of them; (c) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape. The two variants of the hexagonal phases form a twin with respect to each other; (d) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (e) the microscale dislocation pileup-induced internal shear stress and the structural change at the atomic-scale interface reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface. In conclusion, the gained knowledge will advance our understanding of how the multi-phase material behaves in many complex physical processes, such as the synthesis of multi-phase high-entropy alloys or superhard ceramics under high-pressure torsion, deep mantle earthquakes in geophysics, and so on, which all involve dislocation slip, PTs, twinning, and their interactions across from the atomistic to the microscale and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plasticity of irradiated materials at the nano and micro-scales

Here, we review here our recent work on plastic deformation in irradiated materials at the nano- and micro-scales, as revealed by Discrete Dislocation Dynamics (DDD) simulations. Two methods of including irradiation effects in the DDD framework are presented. The first directly captures the atomistic interaction mechanisms, while the second can effectively study high-dose irradiation. Computer simulations lead to new understanding of the dynamics of collective dislocation-irradiation defect interactions, as well as the quantitative analysis of the temporal and spatial characteristics associated with plastic instabilities. Based on these insights, theoretical models are developed to predict the critical conditions for dislocation channel formation. A simple probability model is proposed and demonstrated to predict the width of dislocation channels in bulk irradiated materials with good agreement with experimental data. The fundamental understanding of the origins of plastic flow localization in irradiated materials sheds light on the design of future generations of radiation-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dislocation-position fluctuations in solid 4He as collective variables in a quantum crystal

Abstract Quantum behavior at mesoscopic length scales is of significant interest, both from a fundamental-physics standpoint, as well as in the context of technological advances. In this light, the description of collective variables comprising large numbers of atoms, but nevertheless displaying non-classical behavior, is a fundamental problem. Here, we show that an effective-Hamiltonian approach for such variables, as has been applied to describe the quantum behavior of coupled qubit/oscillator systems, can also be very useful in understanding intrinsic behavior of quantum materials. We consider lattice dislocations – naturally occurring mesoscopic line defects in crystals – in the prototypical bosonic quantum crystal, solid 4 He. For this purpose, we map fully atomistic quantum simulations onto effective one-dimensional Hamiltonians in which the collective dislocation-position variables are represented as interacting, massive quantum particles. The results provide quantitative understanding of several experimental observations in solid 4 He.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Metals strengthen with increasing temperature at extreme strain rates

The strength of materials depends on the rate at which they are tested, as defects, for example dislocations, that move in response to applied strains have intrinsic kinetic limitations. As the deformation strain rate increases, more strengthening mechanisms become active and increase the strength. However, the regime in which this transition happens has been difficult to access with traditional micromechanical strength measurements. Here, with microballistic impact testing at strain rates greater than 10 6 s −1 , and without shock conflation, we show that the strength of copper increases by about 30% for a 157 °C increase in temperature, an effect also observed in pure titanium and gold. This effect is counterintuitive, as almost all materials soften when heated under normal conditions. This anomalous thermal strengthening across several pure metals is the result of a change in the controlling deformation mechanism from thermally activated strengthening to ballistic transport of dislocations, which experience drag through phonon interactions. These results point to a pathway to better model and predict materials properties under various extreme strain rate conditions, from high-speed manufacturing operations to hypersonic transport.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extraordinary Strain Hardening from Dislocation Loops in Defect-Free Al Nanocubes

The complex interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and deformation twins. Here, we use in situ SEM mechanical compressions to find that colloidally synthesized defect-free 114 nm Al nanocubes combine a high linear strain hardening rate of 4.1 GPa with a high strength of 1.1 GPa. These nanocubes have a 3 nm self-passivating oxide layer that has a large influence on mechanical behavior and the accumulation of dislocation structures. Post-compression TEM imaging reveals stable prismatic dislocation loops and the absence of stacking faults. MD simulations relate the formation of dislocation loops and strain hardening to the surface oxide. These results indicate that slight modifications to surface and interfacial properties can induce enormous changes to mechanical properties in high SFE metals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation

Dislocations are the primary carriers of plasticity in metallic materials. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe a transition from non-Arrhenius to Arrhenius behavior in the rate of an edge dislocation overcoming the long-range elastic interaction with a prismatic loop in tungsten. Close to the critical resolved shear stress, the process shows a non-Arrhenius behavior at low temperatures. However, as the temperature increases, the activation entropy starts to dominate, leading to a traditional Arrhenius-like behavior. Here, we have computed the activation entropy analytically along the minimum energy path following Schoeck’s method, which captures the cross-over between anti-Arrhenius and Arrhenius domains. Also, the Projected Average Force Integrator (PAFI), another simulation method to compute free energies along an initial transition path, exhibits considerable concurrence with Schoeck’s formalism. We conclude that entropic effects need to be considered to understand processes involving dislocations bypassing elastic barriers close to the critical resolved shear stress. More work needs to be performed to fully understand the discrepancies between Schoeck’s and PAFI compared to molecular dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A transmission electron microscopy study of dislocation propagation and filtering in highly mismatched GaSb/GaAs heteroepitaxy

Monolithic integration of lattice-mismatched semiconductor materials opens up access to a wide range of bandgaps and new device functionalities. However, it is inevitably accompanied by defect formation. A thorough analysis of how these defects propagate and interact with interfaces is critical to understanding their effects on device parameters. In this study, we present a comprehensive study of dislocation networks in the GaSb/GaAs heteroepitaxial system using transmission electron microscopy (TEM). Specifically, the sample analyzed is a GaSb film grown on GaAs using dislocation–reduction strategies such as interfacial misfit array formation and introduction of a dislocation filtering layer. Using various TEM techniques, it is shown that such an analysis can reveal important information on the dislocation behavior including filtering mechanism, types of dislocation reactions, and other interactions with interfaces. A novel method that enables plan-view imaging of deeply embedded interfaces using TEM and a demonstration of independent imaging of different dislocation types are also presented. While clearly effective in characterizing dislocation behavior in GaSb/GaAs, we believe that the methods outlined in this article can be extended to study other heteroepitaxial material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nanoscale serration characteristics of additively manufactured superalloys

Structural elements made of nickel-based superalloys usually operate at high temperatures. Many surface failure mechanisms such as creep, fatigue, fretting fatigue, corrosion, and stress corrosion cracking start from the surface. Thus, studying the surface mechanical properties and deformation behavior of materials is vital in order to draw a correlation between the surface properties and failures. Herein, a nanoindentation technique was implemented to characterize surface properties of a widely used additively manufactured (AM) superalloy, i.e., Inconel 625. The specimens were tested in a range of temperatures in a vacuum chamber. Serrated plastic flow characterized by pop-in events during nanoindentation, known as Portevin-Le Chatelier (PLC) effect, was observed in all three tested elevated temperatures. This phenomenon depicts itself as bursts of plasticity in the loading section of the load-displacement curves. These bursts were studied comprehensively to explore incipient plasticity. Hertzian contact mechanics were implemented to extract the maximum shear stress beneath the indenter from the pop-in loads. The results show that the initial pop-in load increases as the temperature increases. The average initial pop-in load increases by almost four times from 300 °C to 650 °C. This was attributed to the formation of strengthening precipitates. The average size of the serrations and the magnitude of dislocation nucleation increase from 300 °C to 500 °C and decrease from 500 °C to 650 °C. Finally, the serrations are attributed to the dislocation generation and movement as well as their interaction with the solute atoms and precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Defect annihilation in heavy ion irradiated polycrystalline gold

In this study, we explore the interaction of electron wind force (EWF) with defects originating from ion irradiation in-situ inside a transmission electron microscope. Nanocrystalline gold specimens were self-ion irradiated to a dose of 5 × 10 15 ions/cm 2 (45 displacement per atom) to generate a high density of displacement damage. We also developed a molecular dynamics simulation model to understand the associated atomic scale mechanisms. Both experiments and simulations show that the EWF can impart significant defect mobility even at low temperatures, resulting in the migration and elimination of defects in a few minutes. Overall, we propose that the EWF interacts with defects to create highly glissile Shockley partial dislocations, which makes the fast and low temperature defect annihilation possible.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation of large loop-hydrogen complexes and related effects on mechanical properties of Zirconium investigated with molecular dynamics method

Here, using molecular dynamics (MD) method, interaction between hydrogen (H) atoms and interstitial or vacancy dislocation loops in Zr is extensively studied. The results show that the binding of hydrogen atoms to dislocation loops is anisotropic (attractive or repulsive), depending on the position of the hydrogen atoms with respect to the loop’s core. The anisotropy is governed by excess volume and stress field induced by the loop. For a 1/3[$2\bar1$$\bar1$$0$] interstitial dislocation loop, hydrogen atoms preferentially segregate near the outside of the loop and close to the decomposition knots of the loop. While for a 1/3[$2\bar1$$\bar1$$0$] or 1/6[$20$$\bar2$$3$] vacancy loop, hydrogen atoms prefer to segregate near the inside of the loop. The present work indicates large loop-hydrogen complexes could form in Zr. The binding of hydrogen to loops is stable up to 600 K, while dissociation is observed at 900 K. Formation of loop-hydrogen complexes affect the activation of slip system, resulting in higher yield stress of Zr. The effect increases with the increasing ratio of H to vacancies or interstitials in the vacancy or interstitial loops. The results imply the effects of large loop-hydrogen complexes should be considered to fully understand radiation damage in Zr.

36 MATERIALS SCIENCE↗