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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Statistical mechanics of kinks on a gliding screw dislocation

The ability of a body-centered-cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility exhibiting complex dependence on temperature, stress, and dislocation segment length. We derive an analytical expression for the velocity of dislocation glide, based on a statistical mechanics argument, and identify an apparent phase transition marked by a crossover temperature above which the activation energy for glide effectively halves, changing from the formation energy of a double kink to that of a single kink. The analysis is in quantitative agreement with direct kinetic Monte Carlo simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Continuum Dislocation Dynamics Crystal Plasticity Approach to Irradiated Body-Centered Cubic α-Iron

Radiation-induced embrittlement of reactor pressure vessel (RPV) steels can potentially limit the operating life of nuclear power plants. Over extended exposure to radiation doses, these body-centered cubic (BCC) irons demonstrate irradiation damage. Here, we present a continuum dislocation density (CDD) crystal plasticity model to capture the interaction among dislocations and self-interstitial atom (SIA) loops in α-iron. We demonstrate the importance of modeling cross slip using a combined stochastic Monte Carlo approach and the role of slip system strength anisotropy in capturing stochastic cross slip interactions. Through these captured interactions, the CDD crystal plasticity model can capture both the stress response and the physical evolution of dislocations on different slip system planes. Single-crystal verification experiments are used to calibrate the CDD crystal plasticity model, and a set of simplified polycrystalline simulations demonstrates the model’s ability to capture the stress response from tensile experiments on α-iron.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermal conductivity in Bi 0.5 Sb 1.5 Te 3+ x and the role of dense dislocation arrays at grain boundaries

Several prominent mechanisms for reduction in thermal conductivity have been shown in recent years to improve the figure of merit for thermoelectric materials. Such a mechanism is a hierarchical all-length-scale architecturing that recognizes the role of all microstructure elements, from atomic to nano to microscales, in reducing (lattice) thermal conductivity. In this context, there have been recent claims of remarkably low (lattice) thermal conductivity in Bi 0.5 Sb 1.5 Te 3 that are attributed to seemingly ordinary grain boundary dislocation networks. These high densities of dislocation networks in Bi 0.5 Sb 1.5 Te 3 were generated via unconventional materials processing with excess Te (which formed liquid phase, thereby facilitating sintering), followed by spark plasma sintering under pressure to squeeze out the liquid. We reproduced a practically identical microstructure, following practically identical processing strategies, but with noticeably different (higher) thermal conductivity than that claimed before. We show that the resultant microstructure is anisotropic, with notable difference of thermal and charge transport properties across and along two orthonormal directions, analogous to anisotropic crystals. Thus, we believe that grain boundary dislocation networks are not the primary cause of enhanced ZT through reduction in thermal conductivity. Instead, we can reproduce the purported high ZT through a favorable but impractical and incorrect combination of thermal conductivity measured along the pressing direction of anisotropy while charge transport measured in the direction perpendicular to the anisotropic direction. We believe that our work underscores the need for consistency in charge and thermal transport measurements for unified and verifiable measurements of thermoelectric (and related) properties and phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Maximum strength and dislocation patterning in multi–principal element alloys

Multi–principal element alloys (MPEAs) containing three or more components in high concentrations render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic simulations, we probe the limit of Hall-Petch strengthening and deformation mechanisms in a model CrCoNi alloy and unravel chemical ordering effects. The presence of SRO appreciably increases the maximum strength and lowers the propensity for faulting and structure transformation, accompanied by intensification of planar slip and strain localization. Deformation grains exhibit notably different microstructures and dislocation patterns that prominently depend on their crystallographic orientation and the number of active slip planes. Grain of single-planar slip attains the highest volume fraction of deformation-induced structure transformation, and grain with double-slip planes develops the densest dislocation network. These results advancing the fundamental understanding of deformation mechanisms and dislocation patterning in MPEAs suggest a mechanistic strategy for tuning mechanical behavior through simultaneously tailoring grain texture and local chemical order.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Control of polarization in bulk ferroelectrics by mechanical dislocation imprint

Defects are essential to engineering the properties of functional materials ranging from semiconductors and superconductors to ferroics. Whereas point defects have been widely exploited, dislocations are commonly viewed as problematic for functional materials and not as a microstructural tool. In this work, we developed a method for mechanically imprinting dislocation networks that favorably skew the domain structure in bulk ferroelectrics and thereby tame the large switching polarization and make it available for functional harvesting. The resulting microstructure yields a strong mechanical restoring force to revert electric field–induced domain wall displacement on the macroscopic level and high pinning force on the local level. This induces a giant increase of the dielectric and electromechanical response at intermediate electric fields in barium titanate [electric field–dependent permittivity (ε 33 ) ≈ 5800 and large-signal piezoelectric coefficient ( d 33 *) ≈ 1890 picometers/volt]. Dislocation-based anisotropy delivers a different suite of tools with which to tailor functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Dislocation-related Deep Levels in Heteroepitaxial InGaAs/GaAs and GaAsSb/GaAs p–i–n Structures on the Relaxation time of Nonequilibrium Carriers

The results of an experimental study of the capacitance–voltage (C–V) characteristics and deep-level transient spectroscopy (DLTS) spectra of p{sup +}–p{sup 0}–i–n{sup 0} homostructures based on undoped dislocationfree GaAs layers and InGaAs/GaAs and GaAsSb/GaAs heterostructures with homogeneous networks of misfit dislocations, all grown by liquid-phase epitaxy (LPE), are presented. Deep-level acceptor defects identified as HL2 and HL5 are found in the epitaxial p{sup 0} and n{sup 0} layers of the GaAs-based structure. The electron and hole dislocation-related deep levels, designated as, respectively, ED1 and HD3, are detected in InGaAs/GaAs and GaAsSb/GaAs heterostructures. The following hole trap parameters: thermal activation energies (E{sub t}), capture cross sections (σ{sub p}), and concentrations (N{sub t}) are calculated from the Arrhenius dependences to be E{sub t} = 845 meV, σ{sub p} = 1.33 × 10{sup –12} cm{sup 2}, N{sub t} = 3.80 × 10{sup 14} cm{sup –3} for InGaAs/GaAs and E{sub t} = 848 meV, σ{sub p} = 2.73 × 10{sup –12} cm{sup 2}, N{sub t} = 2.40 × 10{sup 14} cm{sup –3} for GaAsSb/GaAs heterostructures. The concentration relaxation times of nonequilibrium carriers are estimated for the case in which dislocation-related deep acceptor traps are involved in this process. These are 2 × 10{sup –10} s and 1.5 × 10{sup –10} s for, respectively, the InGaAs/GaAs and GaAsSb/GaAs heterostructures and 1.6 × 10{sup –6} s for the GaAs homostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Post Irradiation Examination Dislocation Defect Detection Software

This software provides dislocation-type defect identification and segmentation using a standard open source computer vision model, YOLOv8, that leverages transfer learning to create a highly effective dislocation defect quantification tool while using only a minimal number of expert annotated micrographs for training. This model demonstrates the ability to segment both dislocation lines and loops concurrently in micrographs with high pixel noise levels and on multiple alloys. It includes multiple layers of frozen layers used for transfer learning from multidisciplinary data and is extensible to alloys that are not included in the training dataset.

Anderson, MatthewW↗
DOE OSTI2016

Growth rate effects on the formation of dislocation loops around deep helium bubbles in Tungsten

Here, the growth process of spherical helium bubbles located 6 nm below a (100) surface is studied using molecular dynamics and parallel replica dynamics simulations, over growth rates from 10 6 to 10 12 helium atoms per second. Slower growth rates lead to a release of pressure and lower helium content as compared with fast growth cases. In addition, at slower growth rates, helium bubbles are not decorated by multiple dislocation loops, as these tend to merge or emit given sufficient time. At faster rates, dislocation loops nucleate faster than they can emit, leading to a more complicated dislocation structure around the bubble.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Local Variability of the Peierls Barrier of Screw Dislocations in Ta-10W.

It is well know that the addition of substitutional elements changes the mechanical behavior of metals, a effect referred to solid solution hardening. For body-centered-cubic (BCC) metals, screw dislocation play a key role in the mechanical properties. Here the detailed modification of the Peierls barrier for screw dislocation motion in Ta with W substitutional atoms is computing using density functional theory (DFT). A reduced order model (ROM) of the influence of W substitution on the Peierls barrier is developed. The mean field change in the Peierls barrier for a Ta10W alloy is determined and shown to be larger than anticipated based on simple elasticity considerations. The ROM could be used in future calculations to determine the local variability of the Peierls barrier and the resultant influence on the motion of screw dislocation in this alloy.

42 ENGINEERING↗
DOE OSTI2024

Irradiation creep model for α-Fe: Dislocation climb in the presence of stress fields (Final Report)

Irradiation creep is known to be an important process for structural materials in nuclear environments, potentially leading to creep failure at temperatures where thermal creep is generally negligible. While there is a great deal of data for irradiation creep in steels and zirconium alloys in light water reactor conditions, much less is known for first wall materials under fusion energy conditions. Lacking suitable fusion neutron sources for detailed experimentation, modeling, and simulation can help bridge the dose-rate and spectral-effects gap and produce quantifiable expectations for creep deformation of first wall materials under standard fusion conditions. In this work, we present a comprehensive model for irradiation creep created from merging a crystal plasticity representation of the dislocation microstructure and a defect evolution simulator that accounts for the entire cluster dimensionality space. Both approaches are linked by way of a climb velocity that captures dislocation-biased defect absorption and a dislocation strengthening term that reflects the accumulation of defect clusters in the system. We carry out our study in Fe under first wall fusion reactor conditions, characterized by a fusion neutron spectrum at temperatures between 300 and 800°K.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Assessment of dislocation reduction on 100 mm diameter bulk GaN grown by the NEAT method

X-ray topography measurements on a 100 mm diameter GaN boule grown by the Near Equilibrium AmmonoThermal method revealed an improvement in dislocation density from >1 × 10 6 cm -2 to between 2 × 10 5 and 5 × 10 5 cm -2, an improvement greater than two to five times from seed to growth. This data builds on previous X-ray diffraction and defect selective etching to quantify the reduction in defect density that is closely associated with increasing growth thickness. This result indicates that there is a pathway to further dislocation reduction by increasing growth thickness for GaN crystals including those of 100 mm or larger diameter. Further reduction of the dislocation density of large-area substrates will lead to GaN power devices with reduced leakage current under reverse bias and better device performance.

36 MATERIALS SCIENCE↗
NASA NTRS1976

On onsagers principle, dislocation motion and hydrogen embrittlement

Onsager's reciprocal relationships from the linear theory of irreversible thermodynamics are applied to hydrogen - dislocation interactions. Existing experimental evidence shows that dislocation motion causes localized hydrogen accumulation; thus, from the Onsager principle, localized hydrogen accumulations will affect dislocation motion and therefore the properties of metals and alloys exposed to hydrogen environments.

Louthan, M. R., Jr.↗
NASA NTRS1982

High purity low dislocation GaAs single crystals

Recent advances in GaAs bulk crystal growth using the LEC (liquid encapsulated Czochralski) technique are described. The dependence of the background impurity concentration and the dislocation density distribution on the materials synthesis and growth conditions were investigated. Background impurity concentrations as low as 4 x 10 to the 15th power were observed in undoped LEC GaAs. The dislocation density in selected regions of individual ingots was very low, below the 3000 cm .3000/sq cm threshold. The average dislocation density over a large annular ring on the wafers fell below the 10000/sq cm level for 3 inch diameter ingots. The diameter control during the program advanced to a diameter variation along a 3 inch ingot less than 2 mm.

Chen, R. T.↗
NASA NTRS1982

Liquid encapsulated Czochralski growth of low dislocation GaAs

The availability of high-quality, large-diameter GaAs substrates is key to the successful development and production of high-speed GaAs devices and high-efficiency GaAs solar cells. The liquid encapsulated Czochralski (LEC) technique has provided a means for producing large-diameter GaAs. Progress in improving the LEC growth process which has resulted in 3-inch GaAs crystals with exceptionally low dislocation densities and reduced propensity for twinning is reported. Undoped, semi-insulating GaAs ingots were grown in a Melbourn high-pressure LEC system. The effects of seed perfection, seed necking, cone angle, melt stoichiometry, ambient pressure, thickness of the B2O3 encapsulating layer, and diameter control on the dislocation density were investigated. The material was characterized by preferential etching and X-ray topography. It is shown that 3-inch diameter substrates can be produced with dislocation densities as low as 6000 per sq cm through proper selection and control of growth parameters. Also, the incidence of twinning can be reduced significantly by growing from slightly As-rich melts.

Kirkpatrick, C. G.↗
NASA NTRS1984

Fermi energy control of vacancy coalescence and dislocation density in melt-grown GaAs

A striking effect of the Fermi energy on the dislocation density in melt-grown GaAs has been discovered. Thus, a shift of the Fermi energy from 0.1 eV above to 0.2 eV below its intrinsic value (at high temperature, i.e., near 1100 K) increases the dislocation density by as much as five orders of magnitude. The Fermi energy shift was brought about by n-type and p-type doping at a level of about 10 to the 17th per cu cm (under conditions of optimum partial pressure of As, i.e., under optimum melt stoichiometry). This effect must be associated with the fact that the Fermi energy controls the charge state of vacancies (i.e., the occupancy of the associated electronic states) which in turn must control their tendency to coalesce and thus the dislocation density. It appears most likely that gallium vacancies are the critical species.

Lagowski, J.↗
NASA NTRS1986

Dislocations in extruded Co-49.3 at. pct Al

Polycrystalline Co-49.3 at. pct Al, which had been extruded at 1505 K, was examined using transmission electron microscopy. Diffraction contrast analysis showed that b = 100 as well as b = 111 line dislocations contribute to elevated temperature deformation in CoAl. Therefore, it was concluded that sufficient slip systems exist in CoAl to allow for general plasticity in the absence of diffusional mechanisms. Line dislocations of the type b = 001 were observed on both 110 and 100 planes while b = 111 line dislocations were observed on 1 -1 0 planes.

Yaney, D. L.↗
NASA NTRS1986

Dislocation dynamics during the growth of silicon ribbon

The thermal viscoplastic stresses and the dislocation densities in silicon ribbon are computed for an axially changing thermal profile by using an iterative finite difference method. A material constitutive equation (Haasen-Sumino model) which involves an internal variable (mobile dislocation density) is used. The results are interpreted as showing that there is a maximum width of silicon ribbon that can be grown when viscoplasticity and dislocations are considered. This maximum width limitation does not exist if the material behavior is elastic.

Dillon, O. W., Jr.↗
NASA NTRS1990

The equivalence between dislocation pile-ups and cracks

Cracks and dislocation pile-ups are equivalent to each other. In this paper, the physical equivalence between cracks and pile-ups is delineated, and the relationshps between crack-extension force, force on the leading dislocation, stress-intensity factor, and dislocation density are reviewed and summarized. These relations make it possible to extend quantitatively the recent advances in the concepts and practices of fracture mechanics to the studies of microfractures and microplastic deformations.

Liu, H. W.↗