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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Dynamics of threading dislocations in porous heteroepitaxial GaN films

Behavior of threading dislocations in porous heteroepitaxial gallium nitride (GaN) films has been studied using computer simulation by the two-dimensional discrete dislocation dynamics approach. A computational scheme, where pores are modeled as cross sections of cylindrical cavities, elastically interacting with unidirectional parallel edge dislocations, which imitate threading dislocations, is used. Time dependences of coordinates and velocities of each dislocation from dislocation ensembles under investigation are obtained. Visualization of current structure of dislocation ensemble is performed in the form of a location map of dislocations at any time. It has been shown that the density of appearing dislocation structures significantly depends on the ratio of area of a pore cross section to area of the simulation region. In particular, increasing the portion of pores surface on the layer surface up to 2% should lead to about a 1.5-times decrease of the final density of threading dislocations, and increase of this portion up to 15% should lead to approximately a 4.5-times decrease of it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Mobility of twinning dislocations in copper up to supersonic speeds

Understanding the mobility of twinning dislocations is important for multiscale modeling of crystal plasticity, especially at high strain rates, where such dislocations may reach transonic or supersonic speeds. Here, we used molecular dynamics simulations to investigate the relationship between dislocation velocity and the applied resolved shear stress of an edge twinning dislocation in copper up to supersonic speeds. The twinning dislocation mobility relation is composed of two branches separated by a band of forbidden velocities. The lower velocity branch is limited by the first transverse sound speed ~2000 m/s while the upper branch stretches from ~3500 m/s in the transonic regime to supersonic velocities. Twinning dislocations cannot undergo uniform steady-state motion at velocities within the forbidden band. Our simulation results also reveal that edge twinning dislocation motion in copper is kink-mediated. We discuss the implications of our findings for the motion of twins, twinning dislocations, and twinning dislocation kinks in copper.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Shear stress- and line length-dependent screw dislocation cross-slip in FCC Ni

Screw dislocation cross-slip is important in dynamic recovery of deformed metals. A mobile screw dislocation segment can cross slip to annihilate an immobile screw dislocation segment with opposite Burgers vector, leaving excess dislocations of one kind in a crystal. Previous studies have found that the cross-slip process depends on both the local stress state and dislocation line length, yet a quantitative study of the combined effects of these two factors has not been conducted. In this work, we employ both dynamic concurrent atomistic-continuum (CAC) [L. Xiong, G. Tucker, D.L. McDowell, Y. Chen, J. Mech. Phys. Solids 59 (2011) 160–177] and molecular dynamics simulations to explore the shear stress- and line length-dependent screw dislocation cross-slip in face-centered cubic Ni. It is demonstrated that the CAC approach can accurately describe the 3-D cross-slip process at a significantly reduced computational cost, as a complement to other numerical methods. In particular, we show that the Fleischer (FL) [R.L. Fleischer, Acta Metall. 7 (1959) 134–135] type cross-slip, in which a stair-rod dislocation is involved, can be simulated in the coarse-grained domain. Our simulations show that as the applied shear stress increases, the cross-slip mechanism changes from the Friedel-Escaig (FE) [B. Escaig, J. Phys. 29 (1968) 225–239] type to the FL type. In addition, the critical shear stress for both cross-slip mechanisms depends on the dislocation line length. Moreover, the cross-slip of a screw dislocation with a length of 6.47 nm analyzed using periodic boundary conditions occurs via only the FL mechanism, whereas a longer dislocation with length of 12.94 nm can cross-slip via either the FE or FL process in Ni subject to different shear stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Misfit dislocation patterns of Mg-Nb interfaces

The role of heterogeneous interfaces in improving mechanical properties of polycrystalline aggregates and laminated composites has been well recognized with interface structure being of fundamental importance in designing composites containing multiple interfaces. In this paper, taking the Mg (hexagonal close-packed (hcp))/Nb (body-centered cubic (bcc)) interface as an example, we develop Mg-Nb interatomic potentials for predicting atomic configurations of Mg/Nb interfaces. We systematically characterize interface dislocations of Mg/Nb interfaces with Nishiyama-Wassermann (NW) and Kurdjumov-Sachs (KS) orientation relationships and propose a generalized procedure of characterizing interface structure by combining atomistic simulation and interface dislocation theory, which is applicable for not only hcp/bcc interfaces, but also other systems with complicated interface dislocation configurations.Here, in Mg/Nb, interface dislocation networks of two types of interfaces are significantly different although they originate from partial dislocations of similar character: the NW interface is composed of three sets of partial dislocations, while the KS interface is composed of four sets of interface dislocations - three sets of partial dislocations and one set of full dislocations that forms from the reaction of two close partial dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. Here, in this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

42 ENGINEERING↗
DOE OSTI2015

Probing the character of ultra-fast dislocations

Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy to determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. Furthermore, the simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multi-microscopy characterization of threading dislocations in CVD-grown diamond films

We present site-coincident imaging of a high dislocation density boron-doped chemical vapor deposition-grown homoepitaxial (001) diamond film using electron channeling contrast imaging (ECCI), cathodoluminescence, transmission electron microscopy (TEM), and scanning secondary ion mass spectroscopy (SIMS). With growing interest in large area heteroepitaxial substrates, we show that ECCI is a promising technique to accurately evaluate dislocations in diamond films. We find the electron backscatter yield is sufficient to distinguish individual threading dislocations in ECCI despite the low atomic number of carbon, and we have generally good agreement between dislocations observed in ECCI and TEM of the same region. Importantly, relying on luminescence in the 430 nm dislocation-related A-band alone results in an underestimation of the defect density as we find only 20%–40% of the threading dislocations luminesce. Here, we further show that dislocations do not perturb the spatial uniformity of boron doping measured by SIMS, even when the dislocations are clustered with high density, and we can tentatively rule out strong segregation effects at the dislocations. Our results establish the complementary use of microscopy and microanalysis methods to rapidly characterize and understand the impact of dislocations in diamond thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Polarization near dislocation cores in SrTiO 3 single crystals: The role of flexoelectricity

Spontaneous polarization as large as ~28 μC/cm 2 was recently observed around the dislocation cores in non-polar SrTiO 3 bulk crystals, and its origin was attributed to the flexoelectric effect, i.e., polarization induced by strain gradients. However, the roles of flexoelectricity, relative to other electromechanical contributions, and the nature of dislocations, i.e., edge vs screw dislocations in the induced polarization, are not well understood. In this work, we study the role of flexoelectricity in inducing polarization around three types of dislocation cores in SrTiO 3 : b= a(100) edge dislocation, b= a(110) edge dislocation, and b= a(010) screw dislocation, where b is the Burgers vector. For the edge dislocations, polarization can be induced by electrostriction alone, while flexoelectricity is essential for stabilizing the symmetric polarization pattern. The shear component of the flexoelectric tensor has a dominant effect on the magnitude and spatial distribution of the flexoelectric polarization. In contrast, no polarization is induced around the b= a(010) screw dislocation through either electrostriction or flexoelectricity. Finally, our findings provide an in-depth understanding of the role of flexoelectricity in inducing polarization around dislocation cores and offer insights into the defect engineering of dielectric/ferroelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Atomistic calculations of dislocation core energy in aluminium

A robust molecular-dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: It does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and the Burgers vector. These calculations show that, for the face-centered-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elastic energy: E c = Asin 2 β + Bcos 2 β, and this dependence is independent of temperature between 100 and 300 K. By further analyzing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and the core radius of a perfect versus an extended dislocation. As a result, with our methodology, the dislocation core energy can accurately be accounted for in models of dislocation-mediated plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamics of interaction between dislocations and point defects in bcc iron

The interaction between dislocations and point defects is crucial for many physical properties and phenomena in materials, such as strengthening mechanisms, dislocation bias and void swelling, creep, and impurity segregation around dislocations. Conventional dislocation-point defect interaction models use approximations based on elasticity theory and/or based on assumptions that transition states energies can be deduced from the binding energies of the defects. In this paper, we present the transport properties of point defects near dislocations based on the actual saddle-point configuration of vacancies and self-interstitial atoms as a function of position with respect to screw and edge dislocations in a model system (bcc iron) using the self-evolving atomistic kinetic Monte Carlo. Here, KMC simulations reveal defect dynamics near dislocations are highly anisotropic and correlated, particularly for dumbbells in the compressive field of the edge dislocation, which could result in zones near dislocation cores where dumbbells are less efficiently absorbed compared with vacancies. This study provides accurate saddle-point configurations and energies required to properly describe the dynamics of point defects around dislocations, allowing fundamental insights on the transport mechanisms which are essential for understanding microstructural evolution and mechanical properties of metallic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A continuum dislocation-based model of wedge microindentation of single crystals

Recent Electron Backscatter Diffraction (EBSD) experiments have revealed the emergence of heterogeneous dislocation microstructures forming under a wedge indenter in fcc crystals, where micro-meter dislocation patterns challenge the predictions of traditional models of plasticity. In order to explain the formation of these features and develop a relationship between the force-displacement curve and the dislocation substructure, here we present a model of wedge indentation based on the continuum theory of dislocations. The model accounts for large deformation kinematics through the multiplicative split of the deformation gradient tensor, where the incompatible plastic component of deformation results from the flux of dislocations on different and interacting slips systems. Constitutive equations for dislocation fluxes are determined from a dissipative variational principle. As a result, each dislocation density satisfies an initial-boundary value problem with convective-diffusive character, which is coupled to the macroscopic stress and displacement fields governing the deformation process. Solution to the self-consistent continuum formulation is found using the finite element method. Computer simulations mimic the experimental conditions of wedge micro-indentation experiments into Ni single-crystals used by Kysar et al. (2010a). A comparison of overall dislocation density distribution and macroscopic mechanical response shows good overall agreement with the experimental results in terms of the detailed features of dislocation patterns and lattice rotations as well as the macroscopic force-displacement response.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A general solution for accelerating screw dislocations in arbitrary slip systems with reflection symmetry

Solutions to the differential equations of linear elasticity in the continuum limit in arbitrary crystal symmetry are known only for steady-state dislocations of arbitrary character, i.e. line defects moving at constant velocity. Troubled by singularities at certain ‘critical’ velocities (typically close to certain sound speeds), these dislocation fields are thought to be too idealized, and divergences are usually attributed to neglecting the finite size of the core and to the restriction to constant velocity. In the isotropic limit, accelerating pure screw and edge dislocations were studied some time ago. A generalization to anisotropic crystals has been attempted for pure screw and edge dislocations only for some special cases. This work aims to fill the gap of deriving a general anisotropic solution for pure screw dislocations applicable to slip systems featuring a reflection symmetry, a prerequisite to studying pure screw dislocations without mixing with edge dislocations. Finally, further generalizations to arbitrary mixed dislocations as well as regularizations of the dislocation core are beyond the scope of this paper and are left for future work.

42 ENGINEERING↗
DOE OSTI2014

Atomic scale study of polar Lomer–Cottrell and Hirth lock dislocation cores in CdTe

Dislocation cores have long dominated the electronic and optical behaviors of semiconductor devices and detailed atomic characterization is required to further explore their effects. Miniaturization of semiconductor devices to nanometre scale also puts emphasis on a material's mechanical properties to withstand failure due to processing or operational stresses. Sessile junctions of dislocations provide barriers to propagation of mobile dislocations and may lead to work-hardening. The sessile Lomer–Cottrell and Hirth lock dislocations, two stable lowest elastic energy stair-rods, are studied in this paper. More specifically, using atomic resolution high-angle annular dark-field imaging and atomic-column-resolved X-ray spectrum imaging in an aberration-corrected scanning transmission electron microscope, dislocation core structures are examined in zinc-blende CdTe. A procedure is outlined for atomic scale analysis of dislocation junctions which allows determination of their identity with specially tailored Burgers circuits and also formation mechanisms of the polar core structures based on Thompson's tetrahedron adapted to reactions of polar dislocations as they appear in CdTe and other zinc-blende solids. Strain fields associated with the dislocations calculated via geometric phase analysis are found to be diffuse and free of `hot spots' that reflect compact structures and low elastic energy of the pure-edge stair-rods.

CdTe↗
DOE OSTI2021

Phase-field modeling of the interactions between an edge dislocation and an array of obstacles

Obstacles, such as voids and precipitates, are prevalent in crystalline materials. They strengthen crystals by serving as barriers to dislocation glide. Here in this work, we develop a phase-field dislocation dynamics (PFDD) technique for investigating the interactions between dislocations and second-phase obstacles, which can be either voids or precipitates. The PFDD technique is constructed to account for elastic heterogeneity, elastic anisotropy, dissociation of the dislocation, and dislocation transmission across bicrystalline interfaces. Within the framework, we present a model for “pseudo-voids”, which are voids shearable by dislocations, in contrast to unphysical, unshearable voids in conventional phase-field dislocation formulations. We employ the PFDD technique to investigate the in-plane interactions between an edge dislocation and an array of nano-scale obstacles with different spacings. In this application, the interactions take place in glide planes of either a face-centered cubic (FCC) Cu or a body-centered cubic (BCC) Nb matrix, while the precipitates have a Cu 1-x Nb x composition, with x varying from 0.1 to 0.9. Our atomistic simulations find that the alloy precipitates can have an FCC, an amorphous, or a BCC phase, depending on the compositional ratio between Cu and Nb, i.e., value of x. Among all types of obstacles, the critical stresses for dislocation bypass are the highest for unshearable amorphous precipitates, followed by shearable crystalline precipitates, and then the pseudo-voids.

42 ENGINEERING↗
DOE OSTI2020

Dislocation cross-slip in precipitation hardened Mg–Nd alloys

An integrated experimental characterization and molecular dynamics (MD) simulation approach was used to explore the dislocation-precipitate interactions in a dilute Magnesium–Neodymium (Mg–Nd) precipitation hardened alloy. In situ indentation in a transmission electron microscope (TEM) and postmortem TEM characterization of deformed samples and MD simulations revealed that basal < a > type dislocations interacted differently with β 1 (Mg 3 Nd) and β"(Mg 3-7 Nd) precipitates. For β" precipitates, the basal dislocations directly shear the precipitates. For β 1 precipitates, such shearing becomes much more difficult because it requires the creation of antiphase boundaries in the ordered lattice of β 1 precipitates. Screw dislocations were observed to cross-slip from basal to the prismatic plane, which could be parallel to the broad facet of β 1 precipitates. It is postulated that double cross-slip (basal to prismatic to basal) via the Hirsch mechanism may enable screw dislocations to overcome the β 1 precipitates. MD simulations also revealed that an edge dislocation is unable to bypass the precipitate via the generation of screw dislocation segments plus the double cross-slip mechanism. The edge dislocation can bow around the precipitate, and the segment that adopts a screw character can cross-slip to the prismatic plane but with increasing applied stress, cross-slips back to the original basal plane to continue glide via precipitate shearing. Finally, the implication of glide dislocation - β 1 -precipitate interaction mechanisms on the strength and ductility of β 1 precipitate dominant microstructures is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dislocation density evolution of AA 7020-T6 investigated by in-situ synchrotron diffraction under tensile load

The dislocation density evolution along the loading axis of a textured AA 7020-T6 aluminum alloy during uniaxial tension was investigated by in-situ synchrotron diffraction. The highly parallel synchrotron beam at the High Energy Materials Science beamline P07 in PETRA III, DESY, offers excellent conditions to separate different influences for line broadening from which micro-strains are obtained using the modified Williamson–Hall method which is also for defect density investigations. During tensile loading the dislocation density evolution was documented from the as-received material (initial micro-strain state) to the relaxation of the strains during elastic deformation. After yield, the increasing rate of dislocation density growth was relatively fast till half-way between yield and UTS. After that, the rate started to decrease and the dislocation density fluctuated as the elongation increased due to the generation and annihilation of dislocations. When dislocation generation is dominant, the correlation between the flow stress and dislocation density satisfies the Taylor equation. Besides, a method to correct the thickness effect on peak broadening is developed in the present study. - Highlights: • In-situ synchrotron diffraction was applied to characterize peak broadening. • Dislocation evolution along the loading axis during uniaxial tension was investigated. • A method to correct the sample thickness effect on peak broadening was developed. • Dislocation density and flow stress satisfy the Taylor equation at a certain range. • The texture before load and after sample fracture was analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Design rules for dislocation filters

The efficacy of strained layer threading dislocation filter structures in single crystal epitaxial layers is evaluated using numerical modeling for (001) face-centred cubic materials, such as GaAs or Si{sub 1−x}Ge{sub x}, and (0001) hexagonal materials such as GaN. We find that threading dislocation densities decay exponentially as a function of the strain relieved, irrespective of the fraction of threading dislocations that are mobile. Reactions between threading dislocations tend to produce a population that is a balanced mixture of mobile and sessile in (001) cubic materials. In contrast, mobile threading dislocations tend to be lost very rapidly in (0001) GaN, often with little or no reduction in the immobile dislocation density. The capture radius for threading dislocation interactions is estimated to be approximately 40 nm using cross section transmission electron microscopy of dislocation filtering structures in GaAs monolithically grown on Si. We find that the minimum threading dislocation density that can be obtained in any given structure is likely to be limited by kinetic effects to approximately 10{sup 4}–10{sup 5 }cm{sup −2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Surface dislocation nucleation controlled deformation of Au nanowires

We investigate deformation in high quality Au nanowires under both tension and bending using in-situ transmission electron microscopy. Defect evolution is investigated during: (1) tensile deformation of 〈110〉 oriented, initially defect-free, single crystal nanowires with cross-sectional widths between 30 and 300 nm, (2) bending deformation of the same wires, and (3) tensile deformation of wires containing coherent twin boundaries along their lengths. We observe the formation of twins and stacking faults in the single crystal wires under tension, and storage of full dislocations after bending of single crystal wires and after tension of twinned wires. The stress state dependence of the deformation morphology and the formation of stacking faults and twins are not features of bulk Au, where deformation is controlled by dislocation interactions. Instead, we attribute the deformation morphologies to the surface nucleation of either leading or trailing partial dislocations, depending on the Schmid factors, which move through and exit the wires producing stacking faults or full dislocation slip. The presence of obstacles such as neutral planes or twin boundaries hinder the egress of the freshly nucleated dislocations and allow trailing and leading partial dislocations to combine and to be stored as full dislocations in the wires. We infer that the twins and stacking faults often observed in nanoscale Au specimens are not a direct size effect but the result of a size and obstacle dependent transition from dislocation interaction controlled to dislocation nucleation controlled deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗