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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Dislocation core structures in Si-doped GaN

Aberration-corrected scanning transmission electron microscopy was used to investigate the core structures of threading dislocations in plan-view geometry of GaN films with a range of Si-doping levels and dislocation densities ranging between (5 ± 1) × 10{sup 8} and (10 ± 1) × 10{sup 9} cm{sup −2}. All a-type (edge) dislocation core structures in all samples formed 5/7-atom ring core structures, whereas all (a + c)-type (mixed) dislocations formed either double 5/6-atom, dissociated 7/4/8/4/9-atom, or dissociated 7/4/8/4/8/4/9-atom core structures. This shows that Si-doping does not affect threading dislocation core structures in GaN. However, electron beam damage at 300 keV produces 4-atom ring structures for (a + c)-type cores in Si-doped GaN.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dislocation related droop in InGaN/GaN light emitting diodes investigated via cathodoluminescence

Today's energy saving solutions for general illumination rely on efficient white light emitting diodes (LEDs). However, the output efficiency droop experienced in InGaN based LEDs with increasing current injection is a serious limitation factor for future development of bright white LEDs. We show using cathodoluminescence (CL) spatial mapping at different electron beam currents that threading dislocations are active as nonradiative recombination centers only at high injection conditions. At low current, the dislocations are inactive in carrier recombination due to local potentials, but these potentials are screened by carriers at higher injection levels. In CL images, this corresponds to the increase of the dark contrast around dislocations with the injection (excitation) density and can be linked with droop related to the threading dislocations. Our data indicate that reduction of droop in the future efficient white LED can be achieved via a drastic reduction of the dislocation density by using, for example, bulk native substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dislocation core structures in (0001) InGaN

Threading dislocation core structures in c-plane GaN and In{sub x}Ga{sub 1−x}N (0.057 ≤ x ≤ 0.20) films were investigated by aberration-corrected scanning transmission electron microscopy. a-type dislocations are unaffected by alloying with indium and have a 5/7-atom ring core structure in both GaN and In{sub x}Ga{sub 1−x}N. In contrast, the dissociation lengths of (a + c)-type dislocations are reduced, and new 7/4/9-atom ring and 7/4/8/5-atom ring core structures were observed for the dissociated (a + c)-type dislocations in In{sub x}Ga{sub 1−x}N, which is associated with the segregation of indium near (a + c)-type and c-type dislocation cores in In{sub x}Ga{sub 1−x}N, consistent with predictions from atomistic Monte Carlo simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Low dislocation density InAlN/AlN/GaN heterostructures grown on GaN substrates and the effects on gate leakage characteristics

This paper reports on the electrical characterization of Ni/Au Schottky diodes fabricated on InAlN high-electron-mobility transistor (HEMT) structures grown on low dislocation density free-standing GaN substrates. InAlN HEMT structures were grown on sapphire and GaN substrates by metal-organic vapor phase epitaxy, and the effects of threading dislocation density on the leakage characteristics of Ni/Au Schottky diodes were investigated. Threading dislocation densities were determined to be 1.8 × 10{sup 4 }cm{sup −2} and 1.2 × 10{sup 9 }cm{sup −2} by the cathodoluminescence measurement for the HEMT structures grown on GaN and sapphire substrates, respectively. Leakage characteristics of Ni/Au Schottky diodes were compared between the two samples, and a reduction of the leakage current of about three to four orders of magnitude was observed in the forward bias region. For the high reverse bias region, however, no significant improvement was confirmed. We believe that the leakage current in the low bias region is governed by a dislocation-related Frenkel–Poole emission, and the leakage current in the high reverse bias region originates from field emission due to the large internal electric field in the InAlN barrier layer. Our results demonstrated that the reduction of dislocation density is effective in reducing leakage current in the low bias region. At the same time, it was also revealed that another approach will be needed, for instance, band modulation by impurity doping and insertion of insulating layers beneath the gate electrodes for a substantial reduction of the gate leakage current.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Analysis of reaction between c+a and -c+a dislocations in GaN layer grown on 4-inch Si(111) substrate with AlGaN/AlN strained layer superlattice by transmission electron microscopy

The behavior of dislocations in a GaN layer grown on a 4-inch Si(111) substrate with an AlGaN/AlN strained layer superlattice using horizontal metal-organic chemical vapor deposition was observed by transmission electron microscopy. Cross-sectional observation indicated that a drastic decrease in the dislocation density occurred in the GaN layer. The reaction of a dislocation (b=1/3[-211-3]) and anothor dislocation (b =1/3[-2113]) to form one dislocation (b =2/3[-2110]) in the GaN layer was clarified by plan-view observation using weak-beam dark-field and large-angle convergent-beam diffraction methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Te homogeneous precipitation in Ge dislocation loop vicinity

High resolution microscopies were used to study the interactions of Te atoms with Ge dislocation loops, after a standard n-type doping process in Ge. Te atoms neither segregate nor precipitate on dislocation loops, but form Te-Ge clusters at the same depth as dislocation loops, in contradiction with usual dopant behavior and thermodynamic expectations. Atomistic kinetic Monte Carlo simulations show that Te atoms are repulsed from dislocation loops due to elastic interactions, promoting homogeneous Te-Ge nucleation between dislocation loops. This phenomenon is enhanced by coulombic interactions between activated Te{sup 2+} or Te{sup 1+} ions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO{sub 3}

Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO{sub 3} bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tilt angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO{sub 3} is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Perspective: Fundamentals of coalescence-related dislocations, applied to selective-area growth and other epitaxial films

Although selective area growth (SAG) and coalesced SAG (cSAG) have been utilized extensively for many years to moderate the material quality of lattice-mismatched films, the geometrical factors controlling dislocations in coalesced films are difficult to visualize, and some confusion regarding the topology of dislocations for cSAG still persists. In this paper, we describe the topology of dislocations during island coalescence for cSAG, framed in terms of fundamental dislocation properties and virtual dislocations, which are used as a helpful visualization tool. In conclusion, we also show how the results and methods are generally applicable to coalescence of any other epitaxial film.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Void growth by dislocation adsorption

Here, we propose a dislocation adsorption-based mechanism for void growth in metals, wherein a void grows as dislocations from the bulk annihilate at its surface. The basic process is governed by glide and cross-slip of dislocations at the surface of a void. Using molecular dynamics simulations we show that when dislocations are present around a void, growth occurs more quickly and at much lower stresses than when the crystal is initially dislocation-free. Finally, we show that adsorption-mediated growth predicts an exponential dependence on the hydrostatic stress, consistent with the well-known Rice-Tracey equation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structure and energetics of interlayer dislocations in bilayer graphene

We present a general hybrid model based upon the continuum generalized Peierls-Nabarro model (with density functional theory parametrization) to describe interlayer dislocations in bilayer systems. In this model, the bilayer system is divided into two linear elastic 2D sheets. The strains in each sheet can be relaxed by both elastic in-plane deformation and out-of-plane buckling; this deformation is described via classical linear elastic thin plate theory. The interlayer bonding between these two sheets is described by a three-dimensional generalized stacking-fault energy (GSFE) determined from first principle calculations and based upon the relative displacement between the sheets. The structure and energetics of various interlayer dislocations in bilayer graphene was determined by minimizing the elastic and bonding energy with respect to all displacements. The dislocations break into partials, and pronounced buckling is observed at the partial dislocation locations to relax the strain induced by their edge components. Here, the partial dislocation core width is reduced by buckling. An analytical model is also developed based upon the results obtained in numerical simulation. We develop an analytical model for the bilayer structure and energy and show that these predictions are in excellent agreement with the numerical results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The features of X-ray topographic contrast formation in silicon with dislocation clusters

The features of formation of diffraction images of edge dislocation sets forming clusters (of two, three and more dislocations) as well as small-angle dislocation boundaries (walls) have been studied. A variety of diffraction effects of wave fields created in strongly distorted crystals regions along dislocation lines have been observed. Various intensity interference effects of rescattering and internal reflection of the newly formed and already existing wave fields on thickness distributions of intensity for the case of presence in the same glide plane of edge dislocations with parallel and anti-parallel Burgers vectors were discovered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Formation of Dislocations and Twins As a Result of Uniaxial Compression of Magnesium Single Crystals: Molecular Dynamics Simulation

An atomistic simulation of the deformation of ideal magnesium crystal along the [112̄0] crystallographic axis has been performed. The evolution of structural defects under load at T = 300–350 K is considered in detail. It is established that the nucleation of dislocations in an ideal crystal occurs when the stress reaches a level of 0.1G (G is the shear modulus). The acting deformation modes are found to be prismatic slip of a dislocations and {101̄3} twinning. The formation of dislocation networks and dislocation sites in the twinning plane is observed. Some reactions are proposed to describe the dislocation evolution in the (3̄034) plane.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Experimental observation of motion of edge dislocations in Ge/Ge{sub x}Si{sub 1–x}/Si(001) (x = 0.2–0.6) heterostructures

The Ge/Ge{sub x}Si{sub 1–x}/Si(001) (x = 0.2–0.6) heterostructures grown by the molecular epitaxy method are analyzed using high-resolution electron microscopy with atomic resolution. The thickness of the Ge{sub x}Si{sub 1–x} buffer layer is 7–35 nm. It is shown that such heterostructures relax in two stages: an ordered network of edge dislocations is formed during their growth (500°C) at the Ge/GeSi interface and then, contrary to the generally accepted opinion concerning their immobility, some of the edge dislocations move through the buffer GeSi layer to the GeSi/Si(001) interface during annealing at higher temperatures and x > 0.3. It is found that plastic relaxation of the GeSi buffer layer occurs due to motion of dislocation complexes of the edge type, consisting of a pair of complementary 60° dislocations with the ends of (111) extra planes located approximately at a distance from 2 to 12 interplanar spacings. It is shown that the penetration of dislocation complexes into the GeSi buffer layer and further to the GeSi/Si interface is intensified with increasing annealing temperature (600–800°C) and the fraction of Ge in the buffer layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Frontiers in the Simulation of Dislocations

Dislocations play a vital role in the mechanical behavior of crystalline materials during deformation. To capture dislocation phenomena across all relevant scales, a multiscale modeling framework of plasticity has emerged, with the goal of reaching a quantitative understanding of microstructure–property relations, for instance, to predict the strength and toughness of metals and alloys for engineering applications. This review describes the state of the art of the major dislocation modeling techniques, and then discusses how recent progress can be leveraged to advance the frontiers in simulations of dislocations. Furthermore, the frontiers of dislocation modeling include opportunities to establish quantitative connections between the scales, validate models against experiments, and use data science methods (e.g., machine learning) to gain an understanding of and enhance the current predictive capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Dislocation Dynamics Simulations of Junctions in Hexagonal Close-Packed Crystals

The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well. Also the critical shear stress necessary to break 30{sup o} - 30{sup o} and 30{sup o} - 90{sup o} dislocation junctions is computed numerically. Yield surfaces are mapped out for these junctions to describe their stability regions as function of resolved shear stresses on the glide planes. The example of two non-coplanar binary dislocation junctions with slip planes [2-1-10] (01-10) and [-12-10] (0001) corresponding to a prismatic and basal slip respectively is chosen to verify and validate our implementation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mesoscale Modeling of Dislocation Cell Structure Evolution and Radiation-Induced Segregation in Additively Manufactured Austenitic Stainless Steel

Structural alloys under irradiation develop radiation-induced segregation (RIS) at point defect sinks, which lead to undesired changes in the alloy's properties. Additively manufactured austenitic stainless steels are expected to yield a distinct response to irradiation damage owing to their unique as-printed dislocation cell structure. In this talk, we present the development of a mesoscale model for dislocation cell structure evolution coupled with RIS using the MOOSE framework. The evolution of network dislocations within spatially distinct cells and cell walls are modeled using climb-mediated edge annihilation and generation processes. Starting with initial microstructures of as-printed non-equilibrium segregations at dislocation cell walls, our 2D and 3D simulations explore the effects of irradiation temperature, dose rate, dislocation sink bias, and specimen thickness on microstructure evolution. The results will be compared against experimental characterizations of in-situ and ex-situ ion-irradiated samples, and the implications of evolving cell structure on irradiation damage response will be discussed.

additive manufacturing↗
DOE OSTI2025

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high-dislocation-density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation structure(s) (DDS) obtained from atomistic simulations. Our new DDS-DFXM model integrates a non-singular formulation for calculating the local strain from the DDS and an efficient geometrical optics algorithm for computing the DFXM image from the strain field. We apply the model to complex DDS obtained from a large-scale mol­ecular dynamics simulation of compressive loading on single-crystal silicon. Simulated DFXM images exhibit prominent contrast for dislocation features between the multiple slip systems, demonstrating the potential of DFXM to resolve features from dislocation multiplication. In conclusion, the integrated DDS-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for a range of measurements across shock plasticity and the broader materials science community.

X-ray imaging↗
DOE OSTI2015

Displacement Fields and Self-Energies of Circular and Polygonal Dislocation Loops in Homogeneous and Layered Anisotropic Solids

There are large classes of materials problems that involve the solutions of stress, displacement, and strain energy of dislocation loops in elastically anisotropic solids, including increasingly detailed investigations of the generation and evolution of irradiation induced defect clusters ranging in sizes from the micro- to meso-scopic length scales. Based on a two-dimensional Fourier transform and Stroh formalism that are ideal for homogeneous and layered anisotropic solids, we have developed robust and computationally efficient methods to calculate the displacement fields for circular and polygonal dislocation loops. Using the homogeneous nature of the Green tensor of order -1, we have shown that the displacement and stress fields of dislocation loops can be obtained by numerical quadrature of a line integral. In addition, it is shown that the sextuple integrals associated with the strain energy of loops can be represented by the product of a pre-factor containing elastic anisotropy effects and a universal term that is singular and equal to that for elastic isotropic case. Furthermore, we have found that the self-energy pre-factor of prismatic loops is identical to the effective modulus of normal contact, and the pre-factor of shear loops differs from the effective indentation modulus in shear by only a few percent. These results provide a convenient method for examining dislocation reaction energetic and efficient procedures for numerical computation of local displacements and stresses of dislocation loops, both of which play integral roles in quantitative defect analyses within combined experimental–theoretical investigations.

36 MATERIALS SCIENCE↗