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At least 613 records · Page 34

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DOE OSTI2015

Change in equilibrium position of misfit dislocations at the GaN/sapphire interface by Si-ion implantation into sapphire—I. Microstructural characterization

Much research has been done to reduce dislocation densities for the growth of GaN on sapphire, but has paid little attention to the elastic behavior at the GaN/sapphire interface. In this study, we have examined effects of the addition of Si to a sapphire substrate on its elastic property and on the growth of GaN deposit. Si atoms are added to a c-plane sapphire substrate by ion implantation. The ion implantation results in scratches on the surface, and concomitantly, inhomogeneous distribution of Si. The scratch regions contain a higher concentration of Si than other regions of the sapphire substrate surface, high-temperature GaN being poorly grown there. However, high-temperature GaN is normally grown in the other regions. The GaN overlayer in the normally-grown regions is observed to have a lower TD density than the deposit on the bare sapphire substrate (with no Si accommodated). As compared with the film on an untreated, bare sapphire, the cathodoluminescence defect density decreases by 60 % for the GaN layer normally deposited on the Si-ion implanted sapphire. As confirmed by a strain mapping technique by transmission electron microscopy (geometric phase analysis), the addition of Si in the normally deposited regions forms a surface layer in the sapphire elastically more compliant than the GaN overlayer. The results suggest that the layer can largely absorb the misfit strain at the interface, which produces the overlayer with a lower defect density. Our results highlight a direct correlation between threading-dislocation density in GaN deposits and the elastic behavior at the GaN/sapphire interface, opening up a new pathway to reduce threading-dislocation density in GaN deposits.

36 MATERIALS SCIENCE↗

DOE OSTI2015

A comprehensive study of the impact of dislocation loops on leakage currents in Si shallow junction devices

In this work, the electrical properties of dislocation loops and their role in the generation of leakage currents in p-n or Schottky junctions were investigated both experimentally and through simulations. Deep Level Transient Spectroscopy (DLTS) reveals that the implantation of silicon with 2 × 10{sup 15} Ge cm{sup −2} and annealing between 1000 °C and 1100 °C introduced two broad electron levels E{sub C} − 0.38 eV and E{sub C} − 0.29 eV in n-type samples and a single broad hole trap E{sub V} + 0.25 eV in the p-type samples. These trap levels are related to the extended defects (dislocation loops) formed during annealing. Dislocation loops are responsible for the significant increase of leakage currents which are attributed to the same energy levels. The comparison between structural defect parameters and electrical defect concentrations indicates that atoms located on the loop perimeter are the likely sources of the measured DLTS signals. The combined use of defect models and recently developed DLTS simulation allows reducing the number of assumptions and fitting parameters needed for the simulation of leakage currents, therefore improving their predictability. It is found that simulations based on the coupled-defect-levels model reproduce well the measured leakage current values and their field dependence behaviour, indicating that leakage currents can be successfully simulated on the exclusive basis of the experimentally observed energy levels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Screw dislocation-induced growth spirals as emissive exciton localization centers in Al-rich AlGaN/AlN quantum wells

Screw dislocations in Al-rich AlGaN/AlN quantum wells cause growth spirals with an enhanced Ga incorporation, which create potential minima. Although screw dislocations and their surrounding potential minima suggest non-radiative recombination processes within growth spirals, in reality, screw dislocations are not major non-radiative sinks for carriers. Consequently, carriers localized within growth spirals recombine radiatively without being captured by non-radiative recombination centers, resulting in intense emissions from growth spirals.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Mapping Strain-rate Dependent Dislocation-Defect Interactions by Atomistic Simulations

Probing the mechanisms of defect-defect interactions at strain rates lower than 106 s-1 is an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose a novel atomistic approach based on transition state theory and the concept of a strain-dependent effective activation barrier that is capable of simulating the kinetics of dislocation-defect interactions at virtually any strain rate, exemplified within 10-7 to 107 s-1. We apply this approach to the problem of an edge dislocation colliding with a cluster of self-interstitial atoms (SIA) under shear deformation. Using an activation-relaxation algorithm (1), we uncover a unique strain-rate dependent trigger mechanism that allows the SIA cluster to be absorbed during the process leading to dislocation climb. Guided by this finding, we determine the activation barrier of the trigger mechanism as a function of shear strain, and use that in a coarse-graining rate equation formulation for constructing a mechanism map in the phase space of strain-rate and temperature. Our predictions of a crossover from a defect recovery at the low strain rate regime to defect absorption behavior in the high strain-rate regime are validated against our own independent, direct MD simulations at 105 to 107 s-1. Implications of the present approach for probing molecular-level mechanisms in strain-rate regimes previously considered inaccessible to atomistic simulations are discussed.

activation mecanism↗

DOE OSTI2018

Enhanced void swelling in NiCoFeCrPd high-entropy alloy by indentation-induced dislocations

The role of dislocations on ion irradiation-induced void formation is studied in a high-entropy alloy (HEA) NiCoFeCrPd. Despite previous observations that show high-entropy alloys are swelling resistant due to a high defect recombination rate, the swelling is enhanced with increasing density of pre-existing dislocations at low strain levels that shortened transient duration before the onset of void swelling. Under certain irradiation conditions, a high density of dislocations may carry the material closer to the sink-dominated regime. Finally, compared to another HEA NiCoFeCrMn, NiCoFeCrPd has a smaller loop size and higher loop density due to the stronger lattice distortion.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Effect of helium bubbles on the mobility of edge dislocations in copper

Abstract Helium bubbles can form in materials upon exposure to irradiation. It is well known that the presence of helium bubbles can cause changes in the mechanical behavior of materials. To improve the lifetime of nuclear components, it is important to understand deformation mechanisms in helium-containing materials. In this work, we investigate the interactions between edge dislocations and helium bubbles in copper using molecular dynamics (MD) simulations. We focus on the effect of helium bubble pressure (equivalently, the helium-to-vacancy ratio) on the obstacle strength of helium bubbles and their interaction with dislocations. Our simulations predict significant differences in the interaction mechanisms as a function of helium bubble pressure. Specifically, bubbles with high internal pressure are found to exhibit weaker obstacle strength as compared to low-pressure bubbles of the same size due to the formation of super-jogs in the dislocation. Activation energies and rate constants extracted from the MD data confirm this transition in mechanism and enable upscaling of these phenomena to higher length-scale models.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dislocation loop evolution in Kr-irradiated ThO 2

Here, the early stage of microstructural evolution of ThO 2 , under krypton irradiation at 600, 800, and 1000°C, was investigated using in situ transmission electron microscopy (TEM). Dislocation loops grew faster, whereas their number density decreased with increasing irradiation temperature. Loop density was found to decrease with ion dose. Interstitial dislocation loops, including Frank loops with Burgers vector of $\textit{a}/3\langle111\rangle$ and perfect loops with Burgers vector of $\textit{a}/2\langle110\rangle$, were determined by traditional TEM and atomic resolution–scanning TEM techniques. Atomistic and mesoscale level modeling are performed to interpret experimental observations. The migration energy barriers of defects in ThO 2 were calculated using density-functional theory. The energetics of different dislocation loop types were studied using molecular dynamics simulations. Loop density and diameter were analyzed using a kinetic rate theory model that considers stoichiometric loop evolution. This analysis reveals that loop growth is governed by the mobility of cation interstitials, whereas loop nucleation is determined by the mobility of anion defects. Lastly, a rate theory model was used to extract the diffusion coefficients of thorium interstitials, oxygen interstitials, and vacancies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Superconductivity Localized at an Edge Dislocation

A spatially inhomogeneous superconductor is considered in the Ginzburg—Landau approximation. A spatial inhomogeneity (edge dislocation) is described in terms of the local shift of the superconducting transition temperature in its neighborhood. It is assumed that shift δT{sub c}(R) is proportional to the elastic stress produced by the dislocation. It is shown that in this case, localized superconducting states exist at temperatures exceeding T{sub c} of a homogeneous superconductor. The main characteristics of such states are obtained. The same approach is used for describing pinning of Abrikosov vortices at an edge dislocation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Electron levels and luminescence of dislocation networks formed by the hydrophilic bonding of silicon wafers

Local energy levels produced by dislocations at the interface between bonded n- and p-Si wafers are studied by deep level transient spectroscopy and by a new technique for the detection of impurity luminescence, induced by the occupation of electron states upon the application of electric pulses (the pulsed trap-refilling-enhanced luminescence technique). It is established that only the shallow levels of the dislocation network, with activation energies of about 0.1 eV, are responsible for the D1 dislocation-related luminescence band in both n- and p-type samples. The occupation of deep levels has no effect on the D1-band intensity. A model of coupled neutral trapping centers for charge carriers is proposed. In this model, the difference between the energy position of the D1 band (0.8 eV) and the corresponding interlevel energy spacing (0.97 eV) is attributed to the Coulomb interaction between charge carriers trapped at the levels.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Imaging Light‐Induced Migration of Dislocations in Halide Perovskites with 3D Nanoscale Strain Mapping

Abstract In recent years, halide perovskite materials have been used to make high‐performance solar cells and light‐emitting devices. However, material defects still limit device performance and stability. Here, synchrotron‐based Bragg coherent diffraction imaging is used to visualize nanoscale strain fields, such as those local to defects, in halide perovskite microcrystals. Significant strain heterogeneity within MAPbBr 3 (MA = CH 3 NH 3 + ) crystals is found in spite of their high optoelectronic quality, and both 〈100〉 and 〈110〉 edge dislocations are identified through analysis of their local strain fields. By imaging these defects and strain fields in situ under continuous illumination, dramatic light‐induced dislocation migration across hundreds of nanometers is uncovered. Further, by selectively studying crystals that are damaged by the X‐ray beam, large dislocation densities and increased nanoscale strains are correlated with material degradation and substantially altered optoelectronic properties assessed using photoluminescence microscopy measurements. These results demonstrate the dynamic nature of extended defects and strain in halide perovskites, which will have important consequences for device performance and operational stability.

36 MATERIALS SCIENCE↗

DOE OSTI2015

A prediction of dislocation‐free CdTe/CdS photovoltaic multilayers via nano‐patterning and composition grading

Abstract Defects in multilayered films have long been a performance‐limiting problem for the semiconductor industry. For instance, CdTe/CdS solar cell efficiencies have had significant improvement in the past 15years or more without addressing the problem of high misfit dislocation densities. Overcoming this stagnation requires a fundamental understanding of interfacial defect formation. Herein, we demonstrate a new first principles‐based CdTe bond‐order approach that enables efficient molecular dynamics to approach the fidelity of density functional theory. Stringent quantum‐mechanical verification and experimental validation tests reveal that our new approach provides an accurate prediction of defects that earlier methods cannot. Using this new capability, we show that misfit dislocations in CdTe/CdS multilayers can be significantly reduced via nano‐patterning and composition grading and more importantly, dislocation‐free multilayers naturally arise when the pattern dimension is reduced below 90nm. Our predictive methods are generally applicable to other materials, highlighting a rational approach towards low‐defect semiconductor films. Copyright © 2015 John Wiley & Sons, Ltd.

Zhou, Xiao Wang↗

DOE OSTI2017

Recordings and Analysis of Atomic Ledge and Dislocation Movements in InGaAs to Nickelide Nanowire Phase Transformation

The formation of low resistance and self‐aligned contacts with thermally stable alloyed phases is a prerequisite for realizing reliable functionality in ultrascaled semiconductor transistors. Detailed structural analysis of the phase transformation accompanying contact alloying can facilitate contact engineering as transistor channels approach a few atoms across. Original in situ heating transmission electron microscopy studies are carried out to record and analyze the atomic scale dynamics of contact alloy formation between Ni and In 0.53 Ga 0.47 As nanowire channels. It is observed that the nickelide reacts on the In 0.53 Ga 0.47 As (111) || Ni 2 In 0.53 Ga 0.47 As (0001) interface with atomic ledge propagation along the Ni 2 In 0.53 Ga 0.47 As direction. Ledges nucleate as a train of strained single‐bilayers and propagate in‐plane as double‐bilayers that are associated with a misfit dislocation of . The atomic structure is reconstructed to explain this phase transformation that involves collective gliding of three Shockley partials in In 0.53 Ga 0.47 As lattice to cancel out shear stress and the formation of misfit dislocations to compensate the large lattice mismatch in the newly formed nickelide phase and the In 0.53 Ga 0.47 As layers. This work demonstrates the applicability of interfacial disconnection (ledge + dislocation) theory in a nanowire channel during thermally induced phase transformation that is typical in metal/III–V semiconductor reactions.

Chen, Renjie↗

DOE OSTI2017

Atomistic modeling of Mg/Nb interfaces: shear strength and interaction with lattice glide dislocations

Here, using a newly developed embedded-atom-method potential for Mg–Nb, the semi-coherent Mg/Nb interface with the Kurdjumov–Sachs orientation relationship is studied. Atomistic simulations have been carried out to understand the shear strength of the interface, as well as the interaction between lattice glide dislocations and the interface. The interface shear mechanisms are dependent on the shear loading directions, through either interface sliding between Mg and Nb atomic layers or nucleation and gliding of Shockley partial dislocations in between the first two atomic planes in Mg at the interface. The shear strength for the Mg/Nb interface is found to be generally high, in the range of 0.9–1.3 GPa depending on the shear direction. As a consequence, the extents of dislocation core spread into the interface are considerably small, especially when compared to the case of other “weak” interfaces such as the Cu/Nb interface.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Enhanced numerical design of two-barrier infrared detectors with III–V compounds heterostructures considering the influence of lattice strain and misfit dislocations on the band gap

The goal of this work is the design of efficient infrared radiation detectors based on InAsSb compounds with two energy barriers around the absorber region. Two types of two-barrier detectors that work in the 3–5.5 μm wavelength range at 230 K is designed. Using our computer program to iteratively solve the Poisson equation, the spatial distribution of energy band edges in III–V heterostructures was calculated The influence of lattice stress, bending of the structure and doping on the energy shift of the edge of the bands is considered. Lattice strain is the cause of the formation of the misfit dislocations at the boundaries of the individual layers of the heterostructure. These dislocations partially relax the resulting stress and affect the lattice deformation in individual layers. From the minimum elastic energy condition, the density of these dislocations is determined. It has been shown that the band offset can be eliminated in the areas of both barriers in the designed two-barrier detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Crystal plasticity investigation of the microstructural factors influencing dislocation channeling in a model irradiated bcc material

We use a continuum crystal plasticity framework to study the effect of microstructure and mesoscopic factors on dislocation channeling and flow localization in an irradiated model bcc alloy. For simulated dislocation channeling characteristics we correlate the dislocation and defect densities in the substructure, local Schmid factor, and stress triaxiality, in terms of their temporal and spatial evolution. A metric is introduced to assess the propensity for localization and is correlated to the grain-level Schmid factor. We also found that localization generally takes place in grains with a local Schmid factor in the range 0.42 or higher. Surface slip step heights are computed at free surfaces and compared to relevant experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Temperature and dose rate effects on dislocation loop formation and decoration in self-ion irradiated high-purity Fe-Cr model alloys

Body-centered cubic (BCC) Fe-based alloys are promising candidate materials for advanced nuclear reactors. A widespread perception is that the addition of Cr favors the formation of ½ <111> dislocation loops. However, the Cr effects on dislocation loop formation/evolution remain unclear due to the limited experimental studies. In this study, we irradiate ultra-high purity bulk BCC Fe-xCr (x = 3, 5, and 8 wt%) with 6.7-8 MeV Fe ions over a wide range of temperatures (Tirr = 250-500 °C) and dose rates (10⁻⁵ to 10⁻³ dpa/s) to two midrange doses (0.35 and 3.5 dpa). The major irradiation-induced microstructures are loop decoration along non-screw dislocation lines at low temperatures and high dose rates as well as self-assembled loops at elevated temperatures. Post-irradiation Burgers vector analysis via g•b method on loops and electron tomography reveals that <001> preponderance is observable in all irradiated Fe-Cr samples at elevated temperature, resulting from stronger elastic energy originating from <001> edge.

Li, Yao [University of Tennessee (UT)]↗

DOE OSTI2017

Graphics processing unit accelerated phase field dislocation dynamics: Application to bi-metallic interfaces

We present the first high-performance computing implementation of the meso-scale phase field dislocation dynamics (PFDD) model on a graphics processing unit (GPU)-based platform. The implementation takes advantage of the portable OpenACC standard directive pragmas along with Nvidia's compute unified device architecture (CUDA) fast Fourier transform (FFT) library called CUFFT to execute the FFT computations within the PFDD formulation on the same GPU platform. The overall implementation is termed ACCPFDD-CUFFT. The package is entirely performance portable due to the use of OPENACC-CUDA inter-operability, in which calls to CUDA functions are replaced with the OPENACC data regions for a host central processing unit (CPU) and device (GPU). A comprehensive benchmark study has been conducted, which compares a number of FFT routines, the Numerical Recipes FFT (FOURN), Fastest Fourier Transform in the West (FFTW), and the CUFFT. The last one exploits the advantages of the GPU hardware for FFT calculations. The novel ACCPFDD-CUFFT implementation is verified using the analytical solutions for the stress field around an infinite edge dislocation and subsequently applied to simulate the interaction and motion of dislocations through a bi-phase copper-nickel (Cu–Ni) interface. It is demonstrated that the ACCPFDD-CUFFT implementation on a single TESLA K80 GPU offers a 27.6X speedup relative to the serial version and a 5X speedup relative to the 22-multicore Intel Xeon CPU E5-2699 v4 @ 2.20 GHz version of the code.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Acceleration of the Particle Swarm Optimization for Peierls–Nabarro modeling of dislocations in conventional and high-entropy alloys

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), the local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.

36 MATERIALS SCIENCE↗