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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

The dislocation density and twin-boundary frequency determined by X-ray peak profile analysis in cold rolled magnetron-sputter deposited nanotwinned copper

The dislocation density and the average twin boundary frequency is determined quantitatively in as-deposited and cold-rolled nanotwinned Cu thin films by high-resolution X-ray line profile analysis. After cold-rolling the dislocation density increases considerably, whereas the twin boundary frequency decreases only slightly. The physical parameters of the substructure provided by the quantitative X-ray analysis are in agreement with earlier transmission electron microscopy observations. The flow stress of the as-deposited and the cold-rolled films is directly correlated with the average thickness of twin lamellae and the dislocation density by taking into account the Hall-Petch and Taylor type strengthening mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Dislocation reduction in heteroepitaxial Ge on Si using SiO{sub 2} lined etch pits and epitaxial lateral overgrowth

We report a technique that significantly reduces threading dislocations in Ge on Si heteroepitaxy. Germanium is first grown on Si and etched to produce pits in the surface where threading dislocations terminate. Further processing leaves a layer of SiO{sub 2} only within etch pits. Subsequent selective epitaxial Ge growth results in coalescence above the SiO{sub 2}. The SiO{sub 2} blocks the threading dislocations from propagating into the upper Ge epilayer. With annealed Ge films grown on Si, the said method reduces the defect density from 2.6 x 10{sup 8} to 1.7 x 10{sup 6} cm{sup -2}, potentially making the layer suitable for electronic and photovoltaic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2011

X-ray reciprocal space mapping of dislocation-mediated strain relaxation during InGaAs/GaAs(001) epitaxial growth

Dislocation-mediated strain relaxation during lattice-mismatched InGaAs/GaAs(001) heteroepitaxy was studied through in situ x-ray reciprocal space mapping (in situ RSM). At the synchrotron radiation facility SPring-8, a hybrid system of molecular beam epitaxy and x-ray diffractometry with a two-dimensional detector enabled us to perform in situ RSM at high-speed and high-resolution. Using this experimental setup, four results in terms of film properties were simultaneously extracted as functions of film thickness. These were the lattice constants, the diffraction broadenings along in-plane and out-of-plane directions, and the diffuse scattering. Based on correlations among these results, the strain relaxation processes were classified into four thickness ranges with different dislocation behavior. In addition, the existence of transition regimes between the thickness ranges was identified. Finally, the dominant dislocation behavior corresponding to each of the four thickness ranges and transition regimes was noted.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Misfit dislocation gettering by substrate pit-patterning in SiGe films on Si(001)

We show that suitable pit-patterning of a Si(001) substrate can strongly influence the nucleation and the propagation of dislocations during epitaxial deposition of Si-rich Si{sub 1-x}Ge{sub x} alloys, preferentially gettering misfit segments along pit rows. In particular, for a 250 nm layer deposited by molecular beam epitaxy at x{sub Ge} = 15%, extended film regions appear free of dislocations, by atomic force microscopy, as confirmed by transmission electron microscopy sampling. This result is quite general, as explained by dislocation dynamics simulations, which reveal the key role of the inhomogeneous distribution in stress produced by the pit-patterning.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effect of dislocations on electron mobility in AlGaN/GaN and AlGaN/AlN/GaN heterostructures

Al{sub x}Ga{sub 1-x}N/GaN (x = 0.06, 0.12, 0.24) and AlGaN/AlN/GaN heterostructures were grown on 6 H-SiC, GaN-on-sapphire, and free-standing GaN, resulting in heterostructures with threading dislocation densities of {approx}2 Multiplication-Sign 10{sup 10}, {approx}5 Multiplication-Sign 10{sup 8}, and {approx}5 Multiplication-Sign 10{sup 7} cm{sup -2}, respectively. All growths were performed under Ga-rich conditions by plasma-assisted molecular beam epitaxy. Dominant scattering mechanisms with variations in threading dislocation density and sheet concentration were indicated through temperature-dependent Hall measurements. The inclusion of an AlN interlayer was also considered. Dislocation scattering contributed to reduced mobility in these heterostructures, especially when sheet concentration was low or when an AlN interlayer was present.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dopant-site-dependent scattering by dislocations in epitaxial films of perovskite semiconductor BaSnO{sub 3}

We studied the conduction mechanism in Sb-doped BaSnO{sub 3} epitaxial films, and compared its behavior with that of the mechanism of its counterpart, La-doped BaSnO{sub 3}. We found that the electron mobility in BaSnO{sub 3} films was reduced by almost 7 times when the dopant was changed from La to Sb, despite little change in the effective mass of the carriers. This indicates that the scattering rate of conduction electrons in the BaSnO{sub 3} system is strongly affected by the site at which the dopants are located. More importantly, we found that electron scattering by threading dislocations also depends critically on the dopant site. We propose that the large enhancement of scattering by the threading dislocations in Sb-doped BaSnO{sub 3} films is caused by the combination effect of the change in the distribution of Sb impurities in the films, the formation of the Sb impurity clusters near the threading dislocations, and the conduction electron clustering near the Sb impurities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A nitrogen doped low-dislocation density free-standing single crystal diamond plate fabricated by a lift-off process

A nitrogen-doped single crystal diamond plate with a low dislocation density is fabricated by chemical vapor deposition (CVD) from a high pressure high temperature synthetic type IIa seed substrate by ion implantation and lift-off processes. To avoid sub-surface damage, the seed surface was subjected to deep ion beam etching. In addition, we introduced a nitrogen flow during the CVD step to grow low-strain diamond at a relatively high growth rate. This resulted in a plate with low birefringence and a dislocation density as low as 400 cm{sup −2}, which is the lowest reported value for a lift-off plate. Reproducing this lift-off process may allow mass-production of single crystal CVD diamond plates with low dislocation density and consistent quality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Impact of dislocations and dangling bond defects on the electrical performance of crystalline silicon thin films

A wide variety of liquid and solid phase crystallized silicon films are investigated in order to determine the performance limiting defect types in crystalline silicon thin-film solar cells. Complementary characterization methods, such as electron spin resonance, photoluminescence, and electron microscopy, yield the densities of dangling bond defects and dislocations which are correlated with the electronic material quality in terms of solar cell open circuit voltage. The results indicate that the strongly differing performance of small-grained solid and large-grain liquid phase crystallized silicon can be explained by intra-grain defects like dislocations rather than grain boundary dangling bonds. A numerical model is developed containing both defect types, dislocations and dangling bonds, describing the experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atomistic modeling and HAADF investigations of misfit and threading dislocations in GaSb/GaAs hetero-structures for applications in high electron mobility transistors

A detailed investigation on the misfit and threading dislocations at GaSb/GaAs interface has been carried out using molecular dynamics simulation and quantitative electron microscopy techniques. The sources and propagation of misfit dislocations have been elucidated. The nature and formation mechanisms of the misfit dislocations as well as the role of Sb on the stability of the Lomer configuration have been explained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Evaluation of stacking faults and associated partial dislocations in AlSb/GaAs (001) interface by aberration-corrected high-resolution transmission electron microscopy

The stacking faults (SFs) in an AlSb/GaAs (001) interface were investigated using a 300 kV spherical aberration-corrected high-resolution transmission electron microscope (HRTEM). The structure and strain distribution of the single and intersecting (V-shaped) SFs associated with partial dislocations (PDs) were characterized by the [110] HRTEM images and geometric phase analysis, respectively. In the biaxial strain maps ε{sub xx} and ε{sub yy}, a SF can be divided into several sections under different strain states (positive or negative strain values). Furthermore, the strain state for the same section of a SF is in contrast to each other in ε{sub xx} and ε{sub yy} strain maps. The modification in the strain states was attributed to the variation in the local atomic displacements for the SF in the AlSb film on the GaAs substrate recorded in the lattice image. Finally, the single SF was found to be bounded by two 30° PDs. A pair of 30° PDs near the heteroepitaxial interface reacted to form a Lomer-Cottrell sessile dislocation located at the vertices of V-shaped SFs with opposite screw components. The roles of misfit dislocations, such as the PDs, in strain relaxation were also discussed.

36 MATERIALS SCIENCE↗
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↗