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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dislocation theory of steady and transient creep of crystalline solids: Predictions for olivine

In applications critical to the geological, materials, and engineering sciences, deformation occurs at strain rates too small to be accessible experimentally. Instead, extrapolations of empirical relationships are used, leading to epistemic uncertainties in predictions. To address these problems, we construct a theory of the fundamental processes affecting dislocations: storage and recovery. We then validate our theory for olivine deformation. This model explains the empirical relationships among strain rate, applied stress, and dislocation density in disparate laboratory regimes. It predicts the previously unexplained dependence of dislocation density on applied stress in olivine. The predictions of our model for Earth conditions differ from extrapolated empirical relationships. For example, it predicts rapid, transient deformation in the upper mantle, consistent with recent measurements of postseismic creep.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Particle interspacing effects on the mechanical behavior of a Fe–TiB 2 metal matrix composite using FFT-based mesoscopic field dislocation mechanics

This paper presents an application to metal matrix composites (MMCs) of an enhanced elasto-viscoplastic Fast Fourier Transform (EVP-FFT) formulation coupled with a phenomenological continuum Mesoscale Field Dislocation Mechanics (MFDM) theory. Contrary to conventional crystal plasticity, which only accounts for plastic flow and hardening induced by statistically stored dislocations (SSDs), MFDM-EVP-FFT also describes the evolution of polarized geometrically necessary dislocation (GND) density and its effect on both plastic flow and hardening. Numerical results for a Fe–TiB 2 MMC made of a ferrite matrix (α-Fe) and elastic ceramic particles (TiB 2 ) are presented. Full-field simulations are performed using synthetic periodic unit cells representative of the MMC, with single-crystalline and polycrystalline matrix, for different particle interspacing distances. A strong dependence of the predicted equivalent stress, cumulated plastic strain and GND density fields with particle interspacing distance is observed, in contrast with conventional crystal plasticity. Correlations between these mechanical fields and microstructural features, and their influence on local and global mechanical behavior are examined for the different MMC microstructures.

42 ENGINEERING↗
DOE OSTI2023

Properties of Accelerating Edge Dislocations in Arbitrary Slip Systems with Reflection Symmetry

We discuss the theoretical solution to the differential equations governing accelerating edge dislocations in anisotropic crystals. This is an important prerequisite to understanding high-speed dislocation motion, including an open question about the existence of transonic dislocation speeds, and subsequently high-rate plastic deformation in metals and other crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO 3 by Dislocation-Induced Space Charge Fields

Plastic strain engineering has been applied to induce controllable changes in electronic and oxygen ion conductivity in oxides by orders of magnitude, without changing their nominal composition. By using SrTiO 3 as a model system of technological importance, and by combining electrical and chemical tracer diffusion experiments with computational modeling, it is revealed that dislocations alter the equilibrium concentration and distribution of electronic and ionic defects. The easier reducibility of the dislocation cores increases the n-type conductivity by 50 times at oxygen pressures below 10 -5 atm at 650 °C. At higher oxygen pressures the p-type conductivity decreases by 50 times and the oxygen diffusion coefficient reduces by three orders of magnitude. The strongly altered electrical and oxygen diffusion properties in SrTiO 3 arise because of the existence of overlapping electrostatic fields around the positively charged dislocation cores. The findings and the approach are broadly important and have the potential for significantly impacting the functionalities of electrochemical and/or electronic applications such as thin film oxide electronics, memristive systems, sensors, micro-solid oxide fuel cells, and catalysts, whose functionalities rely on the concentration and distribution of charged point defects.

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↗
DOE OSTI2018

Cellular Automaton Modeling of Dynamic Recrystallization of Nimonic 80A Superalloy Based on Inhomogeneous Distribution of Dislocations Inside Grains

A modified cellular automaton (CA) model in the time and space scale is developed to simulate the dynamic recrystallization (DRX) mechanism of Nimonic 80A nickel-base superalloy during hot deformation. Some necessary thermo-mechanical parameters used as input data in CA approach such as work hardening and softening coefficient are fitted according to the previous hot compression experiments. Based on the experimental results, nucleation kinetics is modified as a function of Zener-Holloman parameter. A dislocation density model at transient recrystallization boundary is proposed, in which the dislocation density is a function of temperature, strain rate and annealed dislocation density. The simulated results are in good agreement with experimental results, proving that the modified CA model is capable of predicting both flow behavior and microstructural evolution of Nimonic 80A during hot deformation. According to the experimental and simulated results, the DRX behavior is discussed in detail. It demonstrates that the flow stress and microstructural evolution of DRX have a relationship with the deformation temperature and strain rate.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dislocation Density-Based Model for Flow Behavior of a Near-α Titanium Alloy Considering Effects of Initial Lamellar Thickness

A dislocation density-based constitutive model that considered the effects of initial lamellar thickness was proposed to predict the flow behavior of a near-α high-temperature Ti-5.4Al-3.7Sn-3.3Zr-0.5Mo-0.4Si alloy. The evolution equations of dislocation density were improved by introducing the influence of the dynamic globularization of lamellar microstructure with different initial thicknesses. The evolution equations and Hall-Petch behavior were coupled into the constitutive model, which was composed of athermal and thermal stresses. According to the established constitutive equations, the variation and contributions of corresponding stress components were analyzed. The calculated dislocation densities were compared with the experimental values obtained by electron backscattered diffraction data to verify the model. Moreover, the flow stresses of the studied alloy with different initial lamellar microstructures under various deformation conditions were predicted. Good agreements between the predicted and experimental results were obtained. Additionally, steady-state flow behavior was further analyzed and the relationship between the calculated steady-state flow stress and the equiaxed α-phase size was quantitatively obtained. The results indicated the validity of the proposed constitutive model for predicting the flow behavior of the alloy with different initial lamellar microstructures over a range of deformation temperatures and strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Helium segregation to screw and edge dislocations in α-iron and their yield strength

Helium (He) introduces one of the mayor concerns in the nuclear materials community as it modifies the mechanical properties of the system withstanding fast neutron spectra, promoting swelling and embrittlement. Ferritic/martensitic steels are one of the main candidates as structural materials for future nuclear applications. Experimentally the bubble distribution is observed to vary depending on irradiation conditions (temperature, dose rate and total dose). However, traditional atomistic models decouple the role of temperature in the mechanical properties from its effect on the bubble distribution. In this paper we study substitutional He segregation to screw and edge dislocations in α-Fe at different temperatures. We use an object kinetic Monte Carlo methodology to obtain general trends in bubble distribution and a canonical Monte Carlo algorithm, with full atomistic fidelity, to find the He distribution at the dislocation cores. Molecular dynamics has subsequently been applied to study the yield strength, which increases significantly in the presence of He, more remarkably for the edge dislocation. The total stress fits a Kocks relation. Yet, if the lattice resistance is subtracted, the relation between the critical shear stress and the temperature is non-monotonic for the screw character. To reproduce this effect, we propose to modify the Kocks relation, adding a second-order term in temperature that extends the range of applicability of the model.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dislocation mediated alignment during metal nanoparticle coalescence

Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Variability of non-Schmid effects in grain boundary dislocation nucleation criteria

Grain boundary dislocation nucleation is simulated in a Nickel bicrystal with Σ21b (211)/(211) grain boundaries. Using molecular dynamics, 386 different triaxial stress states are examined for their effect on dislocation nucleation on different slip systems. The approach leads to dislocation nucleation on six of the twelve partial slip systems, enabling a study of conditions leading to nucleation. The criteria for nucleation on each of the slip systems is shown to have a linear dependence on the resolved shear, normal, and co-slip stresses, though the constants for this linear dependence are unique for each slip system. The combined nucleation criteria are used to construct a theoretical nucleation surface. The surface is reminiscent of a Mohr-Coulomb yield surface, except that in the present case the facets of the surface correspond to nucleation on different slip systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Solute atmospheres at dislocations

In this study, a two-dimensional plane strain elastic solution is determined for the Cottrell solute atmosphere around an edge dislocation in an infinitely long cylinder of finite radius (the matrix), in which rows of solutes are represented by cylindrical rods with in-plane hydrostatic misfit (axial misfit is also considered). The periphery of the matrix is traction-free, thus introducing an image solute field which generates a solute-solute interaction energy that has not been considered previously. The relevant energy for the field of any distribution of solutes coexistent with a single edge dislocation along the (matrix) cylinder axis is determined, and coherency effects are discussed and studied. Monte Carlo simulations accounting for all pertinent interactions over a range of temperatures are found to yield solute distributions different from classical results, namely, (1) Fermi-Dirac condensations at low temperatures at the free surface, (2) the majority of the atmosphere lying within an unexpectedly large non-linear interaction region near the dislocation core, and (3) temperature-dependent asymmetrical solute arrangements that promote bending. The solute distributions at intermediate temperatures show a 1/r dependence in agreement with previous linearized approximations. With a standard state of solute corresponding to a mean concentration, c 0 , the relevant interaction energy expression presented in this work is valid when extended to large concentrations for which Henry's Law and Vegard's Law do not apply.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The hierarchical energy landscape of screw dislocation motion in refractory high-entropy alloys

High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain as to how rough the energy landscape is and to what extent it can be influenced by the local ordering of their constituent elements. Here, we construct and report the potential energy landscape (PEL) governing screw dislocation motion in refractory HEAs that reveals a hierarchical and multilevel structure with a collection of small basins nested in large metabasin. This striking feature pertaining to HEAs exerts a trapping force and back stress on saddle point activations, retarding dislocation movement. Further, by introducing chemical short-range order, the energy landscape is smoothed but skewed to different degrees that shifts the rate-liming process from kink-glide to kink-pair nucleation. The chemical disorder-roughened PEL in HEAs, analogous to structural disorder induced in metallic glasses, signifies the role of various barrier-hopping processes underlying the extraordinary mechanical behaviors of the two distinct groups of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dislocation channel broadening–A new mechanism to improve irradiation-assisted stress corrosion cracking resistance of additively manufactured 316 L stainless steel

Additively manufactured (AM) 316 L stainless steel (SS) after hot isostatic pressing (HIP) was found to exhibit superior resistance to irradiation-assisted stress corrosion cracking (IASCC) in high-temperature water, as compared to wrought 316 L SS. The well-accepted IASCC factors of radiation-induced segregation (RIS) and radiation hardening are not accurate descriptions of IASCC susceptibility in this case. A decreased strain localization along grain boundaries, caused by dislocation channel broadening, was confirmed to suppress crack initiation. A unique distribution of irradiation-induced defects in HIP AM 316 L SS eased dislocation cross-slip compared to those in the wrought counterpart, thus increasing the channel width near the grain boundaries. Here for the first time, this study highlights the importance of dislocation channel broadening as a potential mechanism to further improve the IASCC resistance of 316 L SS and provides direct experimental evidence based on commercial-grade materials.

316L stainless steel↗
DOE OSTI2014

Non-free gas of dipoles of non-singular screw dislocations and the shear modulus near the melting

The behavior of the shear modulus caused by proliferation of dipoles of non-singular screw dislocations with finite-sized core is considered. The representation of two-dimensional Coulomb gas with smoothed-out coupling is used, and the stress–stress correlation function is calculated. A convolution integral expressed in terms of the modified Bessel function K{sub 0} is derived in order to obtain the shear modulus in approximation of interacting dipoles. Implications are demonstrated for the shear modulus near the melting transition which are due to the singularityless character of the dislocations. - Highlights: • Thermodynamics of dipoles of non-singular screw dislocations is studied below the melting. • The renormalization of the shear modulus is obtained for interacting dipoles. • Dependence of the shear modulus on the system scales is presented near the melting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Deformations of the spin currents by topological screw dislocation and cosmic dispiration

We study the spin currents induced by topological screw dislocation and cosmic dispiration. By using the extended Drude model, we find that the spin dependent forces are modified by the nontrivial geometry. For the topological screw dislocation, only the direction of spin current is bent by deforming the spin polarization vector. In contrast, the force induced by cosmic dispiration could affect both the direction and magnitude of the spin current. As a consequence, the spin-Hall conductivity does not receive corrections from screw dislocation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Recent progress in the phase-field dislocation dynamics method

The phase-field dislocation dynamics (PFDD) method, originated in 2002, is a continuum dislocation model that uses order parameters to describe dislocation slips in crystalline materials. In the past two decades, and especially since it was last reviewed in 2016, PFDD was advanced significantly in terms of the mathematical formulation, numerical implementation, and applicability. The main purpose of this short review is to summarize recent progress made to improve the energy functional formulation and numerical techniques of PFDD as well as its recent applications. Additionally, some recommendations for future work to further extend the PFDD method are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling inter- and intra-granular dislocation transport using crystal plasticity

Here, this work presents the development of a crystal plasticity material model that incorporates both dislocation transport within grains and dislocation transfer across grain boundaries. This model has been implemented in the open-source finite element code MOOSE. In addition, a novel geometry-based criterion is developed to determine the direction of dislocation transfer across grain boundaries. The transfer criterion incorporates the geometric features of the grain boundary, such as the grain boundary plane normal, and its misorientation, which is accounted for through the orientation of the incoming and outgoing slip systems. The model is tested with several cases, including a copper single crystal, bi-crystal, and polycrystal. The development of the transfer criterion, implementation of the model, and its application to these test cases are discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A fast Fourier transform-based mesoscale field dislocation mechanics study of grain size effects and reversible plasticity in polycrystals

A numerical implementation of a non-local polycrystal plasticity theory based on a mesoscale version of the field dislocation mechanics theory (MFDM) of Acharya and Roy (2006) is presented using small-strain elasto-viscoplastic fast Fourier transform-based (EVPFFT) algorithm developed by Lebensohn et al. (2012). In addition to considering plastic flow and hardening only due to SSDs (statistically stored dislocations) as in the classic EVPFFT framework, the proposed method accounts for the evolution of GND (geometrically necessary dislocations) densities solving a hyperbolic-type partial differential equation, and GND effects on both plastic flow and hardening. This allows consideration of an enhanced strain-hardening law that includes the effect of the GND density tensor. The numerical implementation of a reduced version of the MFDM is presented in the framework of the FFT-based augmented Lagrangian procedure of Michel et al. (2001). A Finite Differences scheme combined with discrete Fourier transforms is applied to solve both incompatibility and equilibrium equations. The numerical procedure named MFDM-EVPFFT is used to perform full field simulations of polycrystal plasticity considering different grain sizes and their mechanical responses during monotonic tensile and reversible tension-compression tests. Using Voronoi tessellation and periodic boundary conditions, voxelized representative volume elements (RVEs) with different grain sizes are generated. With MFDM-EVPFFT, a Hall-Petch type scaling law is obtained in contrast with the conventional crystal plasticity EVPFFT. In the case of reversible plasticity, a stronger Bauschinger effect is observed with the MFDM-EVPFFT approach in comparison with conventional EVPFFT. Here, the origin of these differences is analyzed in terms of heterogeneity, GND density and stress evolutions during the compression stage.

36 MATERIALS SCIENCE↗