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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Anisotropic scattering effect of the inclined misfit dislocation on the two-dimensional electron gas in Al(In)GaN/GaN heterostructures

In this paper, a theory is developed to study the anisotropic scattering effect of the inclined misfit dislocation on the two-dimensional electron gas in Al(In)GaN/GaN heterostructures. The inclined misfit dislocation, which differs from the well-known vertical threading dislocation, has a remarkable tilt angle from the vertical. The predicted electron mobility shows a remarkable anisotropy. It has a maximum mobility value along the direction perpendicular to the projection of the inclined dislocation line, and a minimum mobility value along the direction parallel to the projection. The degree of the anisotropic scattering effect will be even greater with the increase of the tilt angle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Materials properties and dislocation dynamics in InAsP compositionally graded buffers on InP substrates

The properties of InAs{sub x}P{sub 1−x} compositionally graded buffers grown by metal organic chemical vapor deposition are investigated. We report the effects of strain gradient (ε/thickness), growth temperature, and strain initiation sequence (gradual or abrupt strain introduction) on threading dislocation density, surface roughness, epi-layer relaxation, and tilt. We find that gradual introduction of strain causes increased dislocation densities (>10{sup 6}/cm{sup 2}) and tilt of the epi-layer (>0.1°). A method of abrupt strain initiation is proposed which can result in dislocation densities as low as 1.01 × 10{sup 5} cm{sup −2} for films graded from the InP lattice constant to InAs{sub 0.15}P{sub 0.85}. A model for a two-energy level dislocation nucleation system is proposed based on our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Rapid misfit dislocation characterization in heteroepitaxial III-V/Si thin films by electron channeling contrast imaging

Electron channeling contrast imaging (ECCI) is used to characterize misfit dislocations in heteroepitaxial layers of GaP grown on Si(100) substrates. Electron channeling patterns serve as a guide to tilt and rotate sample orientation so that imaging can occur under specific diffraction conditions. This leads to the selective contrast of misfit dislocations depending on imaging conditions, confirmed by dynamical simulations, similar to using standard invisibility criteria in transmission electron microscopy (TEM). The onset and evolution of misfit dislocations in GaP films with varying thicknesses (30 to 250 nm) are studied. This application simultaneously reveals interesting information about misfit dislocations in GaP/Si layers and demonstrates a specific measurement for which ECCI is preferable versus traditional plan-view TEM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Stochastic dislocation kinetics and fractal structures in deforming metals probed by acoustic emission and surface topography measurements

We demonstrate that the fractal dimension (FD) of the dislocation population in a deforming material is an important quantitative characteristic of the evolution of the dislocation structure. Thus, we show that peaking of FD signifies a nearing loss of uniformity of plastic flow and the onset of strain localization. Two techniques were employed to determine FD: (i) inspection of surface morphology of the deforming crystal by white light interferometry and (ii) monitoring of acoustic emission (AE) during uniaxial tensile deformation. A connection between the AE characteristics and the fractal dimension determined from surface topography measurements was established. As a common platform for the two methods, the dislocation density evolution in the bulk was used. The relations found made it possible to identify the occurrence of a peak in the median frequency of AE as a harbinger of plastic instability leading to necking. It is suggested that access to the fractal dimension provided by AE measurements and by surface topography analysis makes these techniques important tools for monitoring the evolution of the dislocation structure during plastic deformation—both as stand-alone methods and especially when used in tandem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synchrotron radiation x-ray topography and defect selective etching analysis of threading dislocations in GaN

The crystal quality of bulk GaN crystals is continuously improving due to advances in GaN growth techniques. Defect characterization of the GaN substrates by conventional methods is impeded by the very low dislocation density and a large scale defect analysis method is needed. White beam synchrotron radiation x-ray topography (SR-XRT) is a rapid and non-destructive technique for dislocation analysis on a large scale. In this study, the defect structure of an ammonothermal c-plane GaN substrate was recorded using SR-XRT and the image contrast caused by the dislocation induced microstrain was simulated. The simulations and experimental observations agree excellently and the SR-XRT image contrasts of mixed and screw dislocations were determined. Apart from a few exceptions, defect selective etching measurements were shown to correspond one to one with the SR-XRT results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Dislocation gliding and cross-hatch morphology formation in AIII-BV epitaxial heterostructures

An approach for understanding the origin of cross-hatch pattern (CHP) on the surface of lattice mismatched GaMnAs/InGaAs samples grown on GaAs (001) substrates is developed. It is argued that the motion of threading dislocations in the (111) slip planes during the relaxation of InGaAs buffer layer is more complicated process and its features are similar to the ones of dislocation half-loops gliding in plastically deformed crystals. The heterostructures were characterized by atomic force microscopy and electron beam induced current (EBIC). Detailed EBIC experiments revealed contrast features, which cannot be accounted for by the electrical activity of misfit dislocations at the buffer/substrate interface. We attribute these features to specific extended defects (EDs) generated by moving threading dislocations in the partially relaxed InGaAs layers. We believe that the core topology, surface reconstruction, and elastic strains from these EDs accommodated in slip planes play an important role in the CHP formation. The study of such electrically active EDs will allow further understanding of degradation and changes in characteristics of quantum devices based on strained heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Core structures analyses of (a+c)-edge dislocations in wurtzite GaN through atomistic simulations and Peierls–Nabarro model

The core structures and slip characteristics of (a+c)-edge dislocations on pyramidal planes in wurtzite GaN were investigated employing molecular dynamics simulations. Multiple stable core configurations are identified for dislocations along the glide and shuffle planes. The corresponding generalized-stacking-fault energy (GSFE) curves for the glide and shuffle slips are calculated. The GSFE curves, combined with the Peierls–Nabarro model, demonstrate that the shuffle slip is favored over the glide slip given the markedly lower Peierls energy and stress of the shuffle slip. Our findings also indicate that in general slip motions for (a+c)-edge dislocations are only possible at elevated temperature, and the necessity of further studies of thermally activated processes to better understand the dynamics of (a+c) dislocations in GaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Mobility of edge dislocations in stressed iron crystals during irradiation

The behavior of a/2(111)(110) edge dislocations in iron in shear loading and irradiation conditions was studied by means of molecular dynamics simulation. Edge dislocations were exposed to shock waves formed by atomic displacement cascades of different energies. It was shown that starting from a certain threshold amplitude shock waves cause displacement of edge dislocations in the loaded samples. Calculations showed that the larger the shear load and the amplitude of the shock wave, the greater the displacement of dislocations in the crystallite.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Formation of periodic interfacial misfit dislocation array at the InSb/GaAs interface via surface anion exchange

The relationship between growth temperature and the formation of periodic interfacial misfit (IMF) dislocations via the anion exchange process in InSb/GaAs heteroepitaxy was systematically investigated. The microstructural and electrical properties of the epitaxial layer were characterized using atomic force microscope, high-resolution x-ray diffraction, transmission electron microscopy, and Hall resistance measurement. The formation of interfacial misfit (IMF) dislocation arrays depended on growth temperature. A uniformly distributed IMF array was found in a sample grown at 310 °C, which also exhibited the lowest threading dislocation density. The analysis suggested that an incomplete As-for-Sb anion exchange process impeded the formation of IMF on sample grown above 310 °C. At growth temperature below 310 °C, island coalescence led to the formation of 60° dislocations and the disruption of periodic IMF array. All samples showed higher electron mobility at 300 K than at 77 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Exciton dynamics at a single dislocation in GaN probed by picosecond time-resolved cathodoluminescence

We investigate the dynamics of donor bound excitons (D°X{sub A}) at T = 10 K around an isolated single edge dislocation in homoepitaxial GaN, using a picosecond time-resolved cathodoluminescence (TR-CL) setup with high temporal and spatial resolutions. An ∼ 1.3 meV dipole-like energy shift of D°X{sub A} is observed around the dislocation, induced by the local strain fields. By simultaneously recording the variations of both the exciton lifetime and the CL intensity across the dislocation, we directly assess the dynamics of excitons around the defect. Our observations are well reproduced by a diffusion model. It allows us to deduce an exciton diffusion length of ∼24 nm as well as an effective area of the dislocation with a radius of ∼95 nm, where the recombination can be regarded as entirely non-radiative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

In-situ transmission electron microscopy study of oxygen vacancy ordering and dislocation annihilation in undoped and Sm-doped CeO 2 ceramics during redox processes

Ceria (CeO 2 ) based ceramics have been widely used for many applications due to their unique ionic, electronic, and catalytic properties. We report our findings in investigating into the redox processes of undoped and Sm-doped CeO 2 ceramics stimulated by high-energy electron beam irradiation within a transmission electron microscope (TEM). The reduced structure with oxygen vacancy ordering has been identified as the CeO 1.68 (C-Ce 2 O 3+δ ) phase via high-resolution TEM. The reduction of Ce 4+ to Ce 3+ has been monitored by electron energy-loss spectroscopy. The decreased electronic conductivity of the Sm-doped CeO 2 (Sm 0.2 Ce 0.8 O 1.9 , SDC) is revealed by electron holography, as positive electrostatic charges accumulated at the surfaces of SDC grains under electron beam irradiation, but not at CeO 2 grains. The formation of the reduced CeO 1.68 domains corresponds to lattice expansion compared to the CeO 2 matrix. Therefore, the growth of CeO 1.68 nuclei builds up strain inside the matrix, causing annihilation of dislocations inside the grains. By using in-situ high-resolution TEM and a fast OneView camera recording system, we investigated dislocation motion inside both CeO 2 and SDC grains under electron beam irradiation. The dislocations prefer to dissociate into Shockley partials bounded by stacking faults. Then, the partials can easily glide in the {111} planes to reach the grain surfaces. Even the Lomer-Cottrell lock can be swept away by the phase change induced strain field. Our results revealed the high mobility of dislocations inside CeO 2 and SDC grains during their respective redox processes

36 MATERIALS SCIENCE↗
DOE OSTI2019

Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals

In the continuum context, the displacements of atoms induced by a dislocation can be approximated by a continuum disregistry field. In this paper, two phase-field (PF)-based approaches and their variants are employed to calculate the disregistry fields of static, extended dislocations of pure edge and pure screw character in two face-centred cubic metals: Au and Al, which have distinct stable stacking fault energy and elastic anisotropy. A new truncated Fourier series form is developed to approximate the generalised stacking fault energy (GSFE) surface, which shows significant improvement over the previously employed Fourier series form. By measuring the intrinsic stacking fault (ISF) width and partial dislocation core size in different ways, the PF-based disregistry fields are quantitatively compared against those predicted by molecular statics. In particular, two new measures for the ISF widths are proposed and shown to overcome drawbacks of the more commonly used standards in the literature. Our calculations also show that continuum formulation of the elastic energy and the GSFE for a homogeneous surface can successfully characterise the core structure. Finally, our comparisons highlight the significance of including the gradient energy in the free energy formulation when an accurate description of the dislocation core structure is desired.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fast algorithms for evaluating the stress field of dislocation lines in anisotropic elastic media

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this force calculation step can be significantly accelerated by the fast multipole method (FMM). In this study, we implemented and compared four different methods in isotropic and anisotropic elastic media: one based on the Taylor series expansion (Taylor FMM), one based on the spherical harmonics expansion (Spherical FMM), one kernel-independent method based on the Chebyshev interpolation (Chebyshev FMM), and a new kernel-independent method that we call the Lagrange FMM. The Taylor FMM is an existing method, used in ParaDiS, one of the most popular DD simulation softwares. The Spherical FMM employs a more compact multipole representation than the Taylor FMM does and is thus more efficient. However, both the Taylor FMM and the Spherical FMM are difficult to derive in anisotropic elastic media because the interaction force is complex and has no closed analytical formula. The Chebyshev FMM requires only being able to evaluate the interaction between dislocations and thus can be applied easily in anisotropic elastic media. But it has a relatively large memory footprint, which limits its usage. The Lagrange FMM was designed to be a memory-efficient black-box method. Lastly, various numerical experiments are presented to demonstrate the convergence and the scalability of the four methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$\langle110\rangle${111} but promote the nucleation and slide of high energy dislocations, such as [$1\bar1$0] (001) and 1/2 [$1\bar1$$\bar2$]($1\bar1$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

42 ENGINEERING↗
DOE OSTI2024

Pure edge-dislocation half-loops in low-temperature Ga⁢N for V-defect formation

Lateral injection of carriers through semipolar crystallographic planes into c-plane QWs is one of the new frontiers in III-N light-emitting diodes (LEDs), especially for long wavelengths. Strategic use of V-defects has proven to be the most promising method for lateral injection, and creating optimal V-defect structure and density is an important research area for reducing forward voltage and increasing wall plug efficiency. Here, in this article, we present a novel method for forming V-defects in nominally unstressed low-temperature Ga⁢N through the generation of pure edge-dislocation half-loops. We present a detailed material science analysis of the loops via scattering-contrast electron microscopy. The loops have pure-edge character with Burgers vector 1/3 ⁢⟨$11\bar{2}0$⟩, and form in a sessile orientation on {$11\bar{2}0$} a-planes. The two arms of the loops are inclined such that the extra half-planes face down toward the growth substrate. The dislocation loops can be used to intentionally form V-defects through conditions of kinetically limited growth: these conditions also favor nucleation of V-defects at ∼100% of other threading dislocations in the Ga⁢N templates. Patterned sapphire substrates (PSS) are one of the most important substrates for III-N LED growth because of their superior light extraction. However, due to its low threading dislocation density, PSS have not been used extensively for V-defect LEDs. This work provides a pathway for improved control of V-defect formation and density on LEDs grown on sapphire with the goal of enabling uniform lateral injection in these V-defect engineered LEDs with low forward voltage, including PSS for high light extraction.

LEDs↗
DOE OSTI2011

Continuum model of irradiation-induced spinodal decomposition in the presence of dislocations

A model of phase-separation kinetics in systems exposed to energetic particle irradiation has been extended to include the effects of mobile dislocations. It is shown that when dislocations are allowed to participate in the decomposition reaction, phase separation can occur at temperatures above the coherent spinodal, which is in agreement with several experiments on irradiated alloys. A linear stability analysis of the governing kinetic equations is performed and three regimes of microstructural evolution are identified within the parameter space of damage cascade size vs incident flux: complete phase separation, solid-solution behavior, and compositional patterning. In addition, numerical simulations of the evolving dislocation density and composition fields are performed. The numerical results provide the amplitude and wavelength of the stable patterns that can form under irradiation and elucidate the role of misfit dislocations in reducing the coherency strain due to atomic size mismatch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Accelerated molecular dynamics simulations of dislocation climb in nickel

We report the mechanical behavior of materials operating under high temperatures is strongly influenced by creep mechanisms such as dislocation climb, which is controlled by the diffusion of vacancies. However, atomistic simulations of these mechanisms have traditionally been impractical due to the long time scales required. To overcome these time scale challenges, we use Parallel Trajectory Splicing (ParSplice), an accelerated molecular dynamics method, to simulate dislocation climb in nickel. We focus on modeling the activity of a vacancy near a jog on an edge dislocation in order to observe vacancy pipe diffusion and vacancy absorption at the jog. From rigorously constructed trajectories encompassing more than 2000 vacancy absorption events over a simulation time of more than 4μs at 900 K, a comprehensive sampling of available atomistic mechanisms is collated and analyzed further with molecular statics calculations. We estimate average rates for pipe diffusion and vacancy absorption into the jog using data from the dynamic and static calculations, finding very good agreement. Our results strongly suggest that the dominant mechanism for vacancy absorption by jogs is via biased diffusion to the dislocation core followed by fast pipe diffusion to the jog.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Cottrell atmospheres form when solute atoms segregate to dislocations, and is one of the most basic processes by which solutes alter mechanical properties of materials. In the case of hydrogen, Cottrell atmospheres are believed to contribute to hydrogen embrittlement. Here, in this study, we use direct molecular dynamics simulations to study the formation of hydrogen Cottrell atmospheres around edge dislocations in aluminum. Using coarse-graining techniques, we resolve the temporal and spatial evolution of the hydrogen concentration field. By comparing our results with theories of Cottrell atmosphere formation and thermodynamics, we show that a repulsive, concentration-dependent H-H interaction reduces the peak atmosphere concentration at the dislocation core. Furthermore, this interaction differs significantly from the H-H interaction that is experienced in the bulk away from a dislocation.

Aluminum↗