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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Reduced Dislocation Introduction in III–V/Si Heterostructures with Glide-Enhancing Compressively Strained Superlattices

The novel use of a GaAs y P 1-y /GaP compressively-strained superlattice (CSS) to provide enhanced control over misfit dislocation (MD) evolution and threading dislocation density (TDD) during GaP/Si metamorphic heteroepitaxy is demonstrated. Here, the insertion of the CSS just after critical thickness, and thus prior to substantial dislocation introduction, is found to yield significantly reduced TDD in relaxed, 500 nm thick, n-type GaP/Si versus comparable control samples. The impact of CSS period count on average TDD and the overall dislocation network morphology was examined, supported by quantitative microstructural characterization, revealing a nearly 20× relative TDD reduction (to 2.4 ± 0.4×10 6 cm -2 ) with a 3-period CSS structure. A similarly low TDD (3.0 ± 0.6×10 6 cm -2 ) is maintained when the resultant n-GaP/Si virtual substrate is used for the growth of a subsequent n-type GaAs 0.75 P 0.25 -terminal GaAs y P 1-y step-graded metamorphic buffer. Although the physical mechanism for TDD reduction provided by these structures is not yet entirely understood, this initial work suggests that enhanced glide dynamics of MDs at or within the CSS placed early in the growth leads to a reduction in the total number of dislocations introduced overall, as opposed to annihilation-based reduction that occurs in conventional strained-layer superlattice dislocation filter approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Precipitation of binary quasicrystals along dislocations

Dislocations in crystals naturally break the symmetry of the bulk, introducing local atomic configurations with symmetries such as fivefold rings. But dislocations do not usually nucleate aperiodic structure along their length. Here we demonstrate the formation of extended binary quasicrystalline precipitates with Penrose-like random-tiling structures, beginning with chemical ordering within the pentagonal structure at cores of prismatic dislocations in Mg–Zn alloys. Atomic resolution observations indicate that icosahedral chains centered along [0001] pillars of Zn interstitial atoms are formed templated by the fivefold rings at dislocation cores. They subsequently form columns of rhombic and elongated hexagonal tiles parallel to the dislocation lines. Quasicrystalline precipitates are formed by random tiling of these rhombic and hexagonal tiles. Such precipitation may impact dislocation glide and alloy strength.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dislocation-induced thermal transport anisotropy in single-crystal group-III nitride films

Dislocations, one-dimensional lattice imperfections, are common to technologically important materials such as III–V semiconductors, and adversely affect heat dissipation in, for example, nitride-based high-power electronic devices. For decades, conventional nonlinear elasticity models have predicted that this thermal resistance is only appreciable when the heat flux is perpendicular to the dislocations. However, this dislocation-induced anisotropic thermal transport has yet to be seen experimentally. Using time-domain thermoreflectance, we measure strong thermal transport anisotropy governed by highly oriented threading dislocation arrays throughout micrometre-thick, single-crystal indium nitride films. We find that the cross-plane thermal conductivity is almost tenfold higher than the in-plane thermal conductivity at 80 K when the dislocation density is ~3 × 10 10 cm –2 . Furthermore, this large anisotropy is not predicted by conventional models. With enhanced understanding of dislocation–phonon interactions, our results may allow the tailoring of anisotropic thermal transport with line defects, and could facilitate methods for directed heat dissipation in the thermal management of diverse device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local level for dislocation transmission through grain boundaries remains challenging. Therefore, there have been many efforts to systematically generate datasets of dislocation-grain boundary interactions (DGI) via computational models such as molecular dynamics simulations. So far, most DGI datasets have focused only on the subset of nominal minimum-energy grain boundary structures, which limits their applicability, especially to materials processed far from equilibrium. We present a comprehensive database of dislocation-grain boundary interactions for edge, screw, and 60° mixed dislocation with 330 <110> and 257 <112> symmetric tilt grain boundaries (total of 587) in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable structures. The dataset contains the outcomes for 5234 unique interactions for various dislocation types, grain boundary structures, and applied shear stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Discrete shear band plasticity through dislocation activities in body-centered cubic tungsten nanowires

Shear band in metallic crystals is localized deformation with high dislocation density, which is often observed in nanopillar deformation experiments. The shear band dynamics coupled with dislocation activities, however, remains unclear. Here, we investigate the dynamic processes of dislocation and shear band in body-centered cubic (BCC) tungsten nanowires via an integrated approach of in situ nanomechanical testing and atomistic simulation. We find a strong effect of surface orientation on dislocation nucleation in tungsten nanowires, in which {111} surfaces act as favorite sites under high strain. While dislocation activities in a localized region give rise to an initially thin shear band, self-catalyzed stress concentration and dislocation nucleation at shear band interfaces cause a discrete thickening of shear band. Our findings not only advance the current understanding of defect activities and deformation morphology of BCC nanowires, but also shed light on the deformation dynamics in other microscopic crystals where jerky motion of deformation band is observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations

Abstract Dislocation loops are ubiquitous in irradiated materials, and dislocation loop bias plays a critical role in void swelling. However, due to complicated interactions between dislocation loops and point defects, it is challenging to evaluate the bias factors of dislocation loops. Here, we determine the bias of sessile < 100 > loops in α-iron using a recently developed atomistic approach based on the lifetime of point defects. We establish a mechanistic understanding of the loop interaction based on the diffusion tendency of point defects near the loop core region. Mobile self-interstitial atoms tend to be absorbed from the edge of the loop, and a trapping region perpendicular to the habit plane of the loop exists. The dislocation loop bias is found to be substantially lower than those of straight dislocations in α-iron and should be included in swelling rate estimates. With the obtained sink strength and bias values, agreement is achieved with experimental results for both absolute values and temperature dependence.

Yu, Ziang↗
DOE OSTI2018

Dislocation baskets in thick In x Ga 1–x N epilayers

Dislocation clusters have been observed in thick In x Ga 1–x N films with 0.07 ≤ x ≤ 0.12. The clusters resemble baskets with a higher indium content at their interior. Threading dislocations at the basket boundaries are of the misfit edge type, and their separation is consistent with misfit strain relaxation due to the difference in indium content between the baskets and the surrounding matrix. The interior of the base of the baskets reflects no observable dislocations connecting the threading dislocations, and often no net displacements like those due to stacking faults. We believe that the origin of these threading dislocation arrays is associated with misfit dislocations at the basal plane that dissociate, forming stacking faults. And when the stacking faults form simultaneously satisfying the crystal symmetry, the sum of their translation vectors add up to a lattice vector, or equivalently to no change in the stacking sequence, which is consistent with our observations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Direct observation of dislocation structure evolution in SRF cavity niobium using electron channeling contrast imaging

Two major goals of superconducting radio frequency cavity research and development are achieving higher accelerating gradient and gaining the highest quality factor, a measure of efficiency. However, the consistent improvement of these performance metrics is restricted by many factors, one of which is microstructural defects, such as dislocation substructures within the material. In this work, dislocation evolution is compared in four samples extracted from a 2.8 mm thick large-grain niobium slice, with tensile axes chosen to generate specific dislocation structures during subsequent deformation. The four samples are (1) as-extracted, (2) extracted and annealed, (3) extracted and then deformed to 40% tensile strain, and (4) extracted, annealed at 800 °C 2 h, and then deformed to 40% strain. Electron channeling contrast imaging was performed on all samples to characterize initial dislocation density and dislocation structure evolution due to annealing and deformation, and related to the mechanical behavior observed in stress-strain curves. A fundamental understanding of dislocation evolution in niobium is necessary to develop computational models to simulate cavity forming, which could enable new processing methods for cavity fabrication to be identified that could lead to improved performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Non-radiative recombination at dislocations in InAs quantum dots grown on silicon

We study the impact of misfit dislocations on the luminescence from InAs quantum dots (QDs) grown on Si substrates. Electron channeling contrast imaging is used together with cathodoluminescence mapping to locate misfit dislocations and characterize the resulting nonradiative recombination of carriers via near-infrared light emission profiles. With a 5 kV electron beam probe, the dark line defect width due to a typical misfit dislocation in a shallow QD active layer is found to be approximately 1 μ m, with a 40%–50% peak emission intensity loss at room temperature. Importantly, we find that at cryogenic temperatures, the dislocations affect the QD ground state and the first excited state emission significantly less than the second excited state emission. At the same time, the dark line defect width, which partially relates to carrier diffusion in the system, is relatively constant across the temperature range of 10 K–300 K. Our results suggest that carrier dynamics in the QD wetting layer control emission intensity loss at dislocations, and that these defects reduce luminescence only at those temperatures where the probability of carriers thermalizing from the dots into the wetting layer becomes significant. We discuss the implications of these findings toward growing dislocation-tolerant, reliable quantum dot lasers on silicon.

Electron beams↗
DOE OSTI2019

Modeling dislocation-related leakage currents in GaN p-n diodes

Finite element analysis software was used to model and visualize two p-n junction models: one with a single threading dislocation (TD) and a control model without a dislocation. TDs are modeled as a Gaussian distribution of trap states with an FWHM of 5 nm localized around the r=0 line in a cylindrical coordination such that the linear trap state density was 1 trap/c-translation; this model allows the cylindrical symmetry of the c-plane GaN crystal orientation to be utilized to avoid more computationally intensive 3D models. It was discovered that the interaction of the charged dislocation region with the p-n junction had many notable effects. At zero bias, it was observed that the depletion region width (using the Depletion Approximation) and the maximum electric field were markedly reduced near the dislocation line. More significantly, an asymmetric reduction in the diffusion barrier for electrons (Vbieff=3.03eV) and holes (Vbieff=0.81eV) was observed due to the asymmetric nature of the dislocation band bending related to the doping. The asymmetric reductions in diffusion barriers persisted into VA=2.4V leakage case where asymmetric current profiles for electrons and holes were also observed. Lastly, the diffusion barrier reduction resulted in an additional Shockley-Read-Hall nonradiative recombination leakage caused by a high np-product and trap state density near the intersection of the dislocation with the junction.

Robertson, C. A. (ORCID:0000000300122262)↗
DOE OSTI2021

An in situ ambient and cryogenic transmission electron microscopy study of the effects of temperature on dislocation behavior in CrCoNi-based high-entropy alloys with low stacking-fault energy

Temperature is known to affect deformation mechanisms in metallic alloys. As temperature decreases, the stacking-fault energy in many face-centered cubic (fcc) alloys decreases, resulting in a change of deformation mode from dislocation slip to deformation twinning. Such an impact of temperature can be more complex in compositionally heterogeneous microstructures that exhibit, for example, local concentration fluctuation such as that in multi-principal element alloys. In this work, we compare the dislocation behavior and mechanical properties of a fcc Cr 20 Mn 10 Fe 30 Co 30 Ni 10 high-entropy alloy at ambient and liquid-nitrogen temperatures. We find that a network of stacking faults is formed by uniformly extended dislocations at ambient temperatures with low stacking-fault energy, whereas at lower temperatures, uneven dissociation of dislocations becomes significant, which results in severe dislocation pile-ups together with their pronounced entanglement. Our findings indicate that as the stacking-fault energy decreases with decreasing temperature, the heterogeneity of the distribution of elements becomes more dominant in tuning the local variation of lattice resistance. As a result, the change in dislocation behavior at low temperatures strongly affects microstructural evolution and consequently leads to significantly more pronounced work hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dislocation half-loop control for optimal V-defect density in GaN-based light emitting diodes

V-defects are morphological defects that typically form on threading dislocations during epitaxial growth of $(0001)$-oriented GaN layers. A V-defect is a hexagonal pyramid-shaped depression with six {$10\bar{1}1$}-oriented sidewalls. These semipolar sidewalls have a lower polarization barrier than the polarization barriers present between the polar c-plane quantum wells and quantum barriers and can laterally inject carriers directly into quantum wells in GaN-based light emitting diodes (LEDs). This is especially important, as the high polarization field in c-plane GaN is a significant factor in the high forward voltage of GaN LEDs. The optimal V-defect density for efficient lateral carrier injection in a GaN LED (∼10 9 cm −2 ) is typically an order of magnitude higher than the threading dislocation density of GaN grown on patterned sapphire substrates (∼10 8 cm −2 ). Pure-edge dislocation loops have been known to exist in GaN, and their formation into large V-defects via low-temperature growth with high Si-doping has recently been studied. Here, in this work, we develop a method for pure-edge threading dislocation half-loop formation and density control via disilane flow, growth temperature, and thickness of the half-loop generation layer. We also develop a method of forming the threading dislocation half-loops into V-defects of comparable size to those originating from substrate threading dislocations.

Crystallographic defects↗
DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗
DOE OSTI2020

Numerical methodology for treating static and dynamic dislocation problems near a free surface

Abstract Simulation of dislocation dynamics enables researchers and scientists to explore the plastic behavior of crystalline materials under loading. Analytic solutions for the stress field due to a linear dislocation segment near a free surface are case-specific, e.g. dealing with either a horizontal segment or a vertical segment, and therefore hard to implement in time-dependent dislocation dynamics simulations as different dislocation segments could be differently oriented. This article presents a generalized numerical framework to find the stress field beneath a free surface due to the presence of a dislocation segment. The framework can be expanded to non-flat surfaces. Also, three-dimensional discrete dislocation dynamics simulations are performed here, which clearly show the effect of free surfaces on the flow stress of a material.

Siddique, Abu Bakar↗
DOE OSTI2025

Tunable energy landscape of screw dislocation cores by compositional fluctuations in bcc high-entropy alloys from first-principles calculations

The energy landscape of screw dislocation cores plays a central role in dislocation-mediated deformation mechanisms in body-centered cubic (bcc) metals. In bcc high-entropy alloys (HEAs), this energy landscape is modulated by local compositional fluctuations, which has important implications for deformation processes in these materials. Through first-principles calculations, this study investigates high-symmetry screw dislocation core structures in NbTaMoW and NbTaTiHf bcc HEAs. The results show that alloying group IV transition metals lead to large local lattice distortions at dislocation cores, which is demonstrated to be an important factor governing fluctuations in core configurations along a dislocation line. Importantly, group IV elements near the core induce features in the energy landscape that are exclusive for HEAs, specifically lowering the energy of core configurations that are unstable in elemental bcc metals. A combined influence of these chemical effects with crystallographic details enables the activation of glide planes, a feature that has been linked to ductility improvements in bcc HEAs. These findings provide new insights into the atomic-scale mechanisms underlying dislocation mobility in bcc HEAs, offering a pathway for designing materials with tailored mechanical properties.

Borges, Pedro P P O↗
DOE OSTI2023

Absence of Off-Diagonal Long-Range Order in hcp 4 He Dislocation Cores

Here, the mass transport properties along dislocation cores in hcp 4 He are revisited by considering two types of edge dislocations as well as a screw dislocation, using a fully correlated quantum simulation approach. Specifically, we employ the zero-temperature path-integral ground state (PIGS) method together with ergodic sampling of the permutation space to investigate the fundamental dislocation core structures and their off-diagonal long-range order properties. It is found that the Bose-Einstein condensate fraction of such defective 4 He systems is practically null (≤ 10 –6 ), just as in the bulk defect-free crystal. These results provide compelling evidence for the absence of intrinsic superfluidity in dislocation cores in hcp 4 He and challenge the superfluid dislocation-network interpretation of the mass-flux-experiment observations, calling for further experimental investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structure and properties of edge dislocations in BiFe O 3

Edge dislocations are frequently found in epitaxial BiFeO 3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to date been largely overlooked. Here, we use a combination of scanning transmission electron microscopy techniques, atomistic simulations obtained from classical molecular dynamics calculations, and real-space multiple-scattering theory to explore the chemical properties and the bonding characteristics of the atoms located at and near the dislocation cores. We find that in addition to Bi, small amounts of Fe atoms are present in the BiFeO 3 dislocation cores which result in uncompensated Fe spins along the dislocations and give rise to a magnetic signal. Furthermore, our results suggest that edge dislocations in BiFeO 3 films could be efficiently used for realizing BiFeO 3 -based magnetic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A method to predict fatigue crack initiation in metals using dislocation dynamics

Abstract A theory is proposed to predict the initiation of fatigue cracks using cyclic dislocation dynamics (DD) simulations. The evolution of dislocation networks in a grain is simulated over several cycles. It is shown that the dislocation density and the energy stored in the dislocation networks increase with the number of cycles. The results of the DD simulations are used to construct an energy balance expression for crack initiation. A hypothetical crack is inserted into the grain, and the Gibbs energy consisting of the energy of the dislocation structure, the surface energy of the hypothetical crack, and the reduction in continuum energy is evaluated. Once the Gibbs energy attains a maximum, the dislocation structure becomes unstable, and it becomes energetically more favorable to form a real crack. The proposed method is applied to oxygen-free high conductivity copper, and the results are compared against experiments. Finally, it is shown how the method can be amended to account for environmental effects.

Electrochemistry↗