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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optoelectronic and structural characterization of trapezoidal defects in 4H-SiC epilayers and the effect on MOSFET reliability

To this day, trapezoidal defects are found in clusters and high counts in wafers representing the industry standard in terms of material quality being produced. This study sheds light on the nature, origin, behavior, and impact of this defect on device yield and reliability. Trapezoidal defects in 4H-SiC epitaxial layers were investigated by photoluminescence (PL) imaging, scanning electron microscopy (SEM), cathodoluminescence spectrum imaging (CLSI), SEM electron beam induced current (EBIC) imaging, and by transmission electron microscopy (TEM) observation. The bar-shaped stacking faults were identified by the PL and CL measurements with a peak emission wavelength of 420 and 450 nm. An optoelectronic behavioral study based on the recombination enhanced dislocation glide mechanism revealed how expanding dislocations and stacking faults interact with each other. Combining the luminescence and microscopy results, the nature of the stacking faults was identified as being a combination of Shockley-type and Frank-type stacking faults. The TEM analysis showed that these defects originate from the substrate and the stacking sequences of some of the faults were determined as (…2, 4, 2…) and (…2, 3, 2…) in the Zhdanov's notation by high-resolution TEM. The origin of this defect is speculated based on our results and previous reports. The EBIC imaging showed that the high density of SFs in these towers is a strong site of carrier recombination, which presumably has an impact on the transfer characteristics of SiC devices. Furthermore, these defects have shown to impact metal oxide semiconductor field effect transistors electrical performance via an increase in the on-state resistance depending on the coverage percentage of the tower of defects in the active area of the device.

4H-SiC↗
DOE OSTI2022

Phase-field dislocation modeling of cross-slip

The phase-field dislocation dynamics (PFDD) model is extended to simulate cross-slip in body-centered cubic materials. The model makes use of a non-orthogonal, body-centered cubic numerical grid such that all calculable points lie on dislocation glide planes. We demonstrate that the advanced PFDD model predicts a low-energy, non-planar core for screw dislocations and a planar core for edge dislocations. These core differences result in screw-edge character dependence in the critical stress to initiate glide and dislocation drag coefficients. Finally, we show that this model can be used to study the propensity of screw dislocations to cross-slip around or transmit through a coherent, crystallographic obstacle, depending on obstacle strength.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Geometrically projected discrete dislocation dynamics

Three-dimensional discrete dislocation dynamics methods (3D-DDD) have been developed to explicitly track the motion of individual dislocations under applied stress. At present, these methods are limited to plastic strains of about one percent or less due to high computational cost associated with the interactions between large numbers of dislocations. This limitation motivates the construction of minimalistic approaches to efficiently simulate the motion of dislocations for higher strains and longer time scales. In the present study, we propose geometrically projected discrete dislocation dynamics (GP-DDD), a method in which dislocation loops are modeled as geometrical objects that maintain their shape with a constant number of degrees of freedom as they expand. We present an example where rectangles composed of two screw and two edge dislocation segments are used for modeling gliding dislocation loops. We use this model to simulate single slip loading of copper and compare the results with detailed 3D-DDD simulations. We discuss the regimes in which GP-DDD is able to adequately capture the variation of the flow stress with strain rate in the single slip loading condition. In conclusion, a simulation using GP-DDD requires ~40 times fewer degrees of freedom for a copper single slip loading case, thus reducing computational time and complexity.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tensile creep properties of NbTaTi and NbTaTiV refractory complex concentrated alloys

Refractory complex concentrated alloys (RCCAs) have emerged as promising candidates for high-temperature structural applications due to their high melting points and potential for exceptional strength, whereas their creep properties remain relatively underexplored. Here, we investigate the tensile creep behavior of NbTaTi and NbTaTiV in high vacuum to elucidate the influence of alloying on creep mechanisms. NbTaTiV exhibits higher creep resistance than NbTaTi, which is attributed to V-induced edge-dislocation-glide-controlled deformation. Microstructural analysis reveals the formation of Ti- and interstitial impurity-rich secondary phases during creep, which enhances the creep resistance without significant embrittlement. Stress exponents (∼3) and activation energies (∼those for vacancy diffusion) align with thermally activated dislocation glide-controlled creep. Despite NbTaTiV surpassing Ni-based superalloys in yield strength at elevated temperatures, its single-phase BCC structure limits creep resistance under engineering-relevant conditions, highlighting the necessity of deliberate secondary phase design to achieve competitive high-temperature performance.

Complex concentrated alloys↗
DOE OSTI2019

Mechanistic model for stresses in the oxide layer formed on zirconium alloys

Zirconium alloys are widely used as the cladding material in pressurized-water-reactors. The oxide formed is subjected to compressive stresses, which relax over time. This may affect the protectiveness of the oxide layer by allowing crack formation. We present a mechanistic model to predict these stresses as a function of temperature and oxidation kinetics. Material parameters for elastic deformation, creep, and thermal expansion are taken from appropriate experimental studies and the resulting predictions for the evolution of the stress distributions are compared with other experimental data. Lastly, dislocation glide in the oxide is found to be the dominant mechanism of stress relaxation for temperatures below 900 K.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2013

Effects of boron dopants of Si (001) substrates on formation of Ge layers by sputter epitaxy method

The formation of Ge layers on boron-doped Si (001) substrates by our sputter epitaxy method has been investigated. The surface morphology of Ge layers grown on Si substrates depends on the substrate resistance, and flat Ge layers are obtained on Si substrates with 0.015 Ω cm resistivity. Highly boron-doped Si substrates cause a transition in the dislocation structure from complex dislocations with 60° dislocation glide planes to 90° pure-edge dislocations, resulting in the formation of flat Ge layers. Furthermore, we have found that the surface morphology of the Ge layers improves with increasing Ge layer thickness. Ge atoms migrating on the deposited Ge layers tend to position themselves at the reactive sites, where the reactivity is related to the number of bonding contacts between the Ge atom and the surface. This modifies the surface morphology, resulting in a flatter surface. Boron dopants together with the sputter epitaxy method effectively suppress the growth of Ge islands and result in the formation of flat Ge layers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanotwin assisted reversible formation of low angle grain boundary upon reciprocating shear load

Severe plastic deformation of metals is known to lead to superior properties that cannot be achieved by any traditional metallurgic process. Origin of the superior properties is perceived to be closely associated with grain refinement, a fundamental process during the severe plastic deformation, which is essentially the formation of new grain boundaries. However, the atomistic mechanism of grain boundary formation remains largely obscure. Here, by using in-situ transmission electron microscopy and molecular dynamic simulation, we reveal, for the first time at atomic level, the shear-induced low-angle grain boundary (LAGB) formation processes in Au nanocrystal. In this work, we discover the LAGB formation is accomplished through inward propagation of nanotwins accompanied by dislocations gliding on the twin boundaries, a nanotwin-mediated dislocation slip mechanism, which shows reversible characteristic under reciprocating shear load and is affected by the nanocrystal microstructure and orientation. Our result unveils unprecedented atomistic insights on shear driven grain refinement towards nanostructure of superior properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resolving electrochemically triggered topological defect dynamics and structural degradation in layered oxides

Understanding topological defects-controlled structural degradation of layered oxides—a key cathode material for high-performance lithium-ion batteries—plays a critical role in developing next-generation cathode materials. Here, by constructing a nanobattery in an electron microscope enabling atomic-scale monitoring of electrochemcial reactions, we captured the electrochemically driven atomistic dynamics and evolution of dislocations—a most important topological defect in material. We deciphered how dislocations nucleate, move, and annihilate within layered cathodes at the atomic scale. Specifically, we found two types of dislocation configurations, i.e., single dislocations and dislocation dipoles. Both pure dislocation glide/climb and mixed motions were captured, and the dislocation glide and climb velocities were first experimentally measured. Moreover, dislocation activity-mediated structural degradation such as crack nucleation, phase transformation, and lattice reorientation was unraveled. Our work provides deep insights into the atomistic dynamics of electrochemically driven dislocation activities in layered oxides.

Wang, Chunyang (ORCID:0000000184613952)↗
DOE OSTI2021

Phase-field modeling of the interactions between an edge dislocation and an array of obstacles

Obstacles, such as voids and precipitates, are prevalent in crystalline materials. They strengthen crystals by serving as barriers to dislocation glide. Here in this work, we develop a phase-field dislocation dynamics (PFDD) technique for investigating the interactions between dislocations and second-phase obstacles, which can be either voids or precipitates. The PFDD technique is constructed to account for elastic heterogeneity, elastic anisotropy, dissociation of the dislocation, and dislocation transmission across bicrystalline interfaces. Within the framework, we present a model for “pseudo-voids”, which are voids shearable by dislocations, in contrast to unphysical, unshearable voids in conventional phase-field dislocation formulations. We employ the PFDD technique to investigate the in-plane interactions between an edge dislocation and an array of nano-scale obstacles with different spacings. In this application, the interactions take place in glide planes of either a face-centered cubic (FCC) Cu or a body-centered cubic (BCC) Nb matrix, while the precipitates have a Cu 1-x Nb x composition, with x varying from 0.1 to 0.9. Our atomistic simulations find that the alloy precipitates can have an FCC, an amorphous, or a BCC phase, depending on the compositional ratio between Cu and Nb, i.e., value of x. Among all types of obstacles, the critical stresses for dislocation bypass are the highest for unshearable amorphous precipitates, followed by shearable crystalline precipitates, and then the pseudo-voids.

42 ENGINEERING↗
DOE OSTI2015

X-ray topographic study of growth defects of trans-stilbene crystals grown from solutions

Single crystals of trans-stilbene, C 14 H 12 , with properties suitable for high-energy neutron detection were grown from solution in anisole and toluene by the temperature reduction method with growth rates up to 6 mm/day. From these crystals, slices of appropriate orientation and thickness of 2–4 mm were cut and studied by X-ray diffraction topography applying the Lang method using CuKα radiation. The topographs exhibit growth defects such as liquid inclusions, dislocations, striations, and faulty growth-sector boundaries. These defects occur in the same typical arrangements and geometries as is observed in all kinds of crystals grown on habit faces from solution. Besides growth dislocations originating from inclusions and propagating with the growth front, many plastic glide dislocations in the shape of loops or half-loops emitted from inclusions by stress relaxation are observed. Finally, the glide system underlying this plasticity is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Competing Grain Boundary and Interior Deformation Mechanisms with Varying Sizes

In typical coarse-grained alloys, the dominant plastic deformations are dislocation gliding or climbing, and material strengths can be tuned by dislocation interactions with grain boundaries, precipitates, solid solutions, and other defects. With the reduction of grain size, the increase of material strengths follows the classic Hall-Petch relationship up to nano-grained materials. Even at room temperatures, nano-grained materials exhibit strength softening, or called the inverse Hall-Petch effect, as grain boundary processes take over as the dominant deformation mechanisms. On the other hand, at elevated temperatures, grain boundary processes compete with grain interior deformation mechanisms over a wide range of the applied stress and grain sizes. This book chapter reviews and compares the rate equation model and the microstructure-based finite element simulations. The latter explicitly accounts for the grain boundary sliding, grain boundary diffusion and migration, as well as the grain interior dislocation creep. Therefore the explicit finite element method has clear advantages in problems where microstructural heterogeneities play a critical role, such as in the gradient microstructure in shot peening or weldment. Furthermore, combined with the Hall-Petch effect and its breakdown, the above competing processes help construct deformation mechanism maps by extending from the classic Frost-Ashby type to the ones with the dependence of grain size.

Zhang, Wei↗
DOE OSTI2020

In Situ Micro-Pillar Compression to Examine Radiation-Induced Hardening Mechanisms of FeCrAl Alloys

Here, the effects of 5 MeV Fe 2+ ion irradiation at 300°C on the microstructure evolution and deformation behavior of a FeCrAl C26M alloy are presented. It has been found that dislocation loop density increases an order of magnitude from 1 dpa to 16 dpa irradiations, whereas, the dislocation loop size saturates with increasing damage. Micropillars, 600 nm in diameter and 1.3 µm in height, were fabricated and compressed inside grains with <001>, <011> and <111> crystallographic orientations, respectively. {112} <111> has been identified as the primary slip system in both unirradiated and irradiated alloy. The increase in yield stress after irradiation is observed with measurable variation along <001> and <011> vs. along <111>. By applying the Orowan dispersed barrier model, the increase of yield stress is found mainly due to the slip resistance of radiation generated defect loops. Detailed transmission electron microscopy (TEM) studies were performed to quantify the Burgers vector and the distribution of irradiation induced dislocations at elevated strains. It is revealed that localized shear instability is caused by avalanche slip events of ½<111> dislocations gliding out of tested pillars. Simultaneously, a large number of sessile/immobile <100> dislocations formed in the vicinity of slip band, leading to the hardening at elevated strains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coalescence of GaP on V-Groove Si

In recent years, better understanding and control over the formation of crystalline defects during the direct epitaxy of III-V semiconductors on Si substrates via metal organic vapor phase epitaxy (MOVPE) has enabled large gains in III-V-on-Si solar cell efficiency, pointing to pathway to lower-cost, high-performance III-V solar cells. However, such results have only been achieved on costly chemo-mechanically-polished (CMP) Si wafers. The use of V-groove nanopatterned Si substrates has demonstrated similarly high-crystalline-quality III-V-on-Si epitaxy, but also can be combined with lower-cost polishing techniques. Although they offer a potential cost advantage, growth on V-groove substrates adds challenges not present for epitaxy on planar wafers (the III-V material must be coalesced into a thin film after an initial nucleation stage). MOVPE growth conditions that promote highly facet-selective lateral growth needed for coalescence are generally actively avoided for conventional thin fim growth, so growth conditions need to be re-developed for V-groove-based epitaxy. Additionally, coalescence add complexity to the dislocation dynamics related to lattice relaxation, so strategies used to keep threading dislocation density (TDD) low on planar substrates need to be re-tuned for V-grooves. We have studied the morphological evolution and dislocation dynamics of GaP grown on V-groove Si by MOVPE. Growth conditions of V/III=5,000 and Tg=800 degrees C were uniquely found to produce extremely smooth coalesced thin films, with an RMS roughness of 0.2 nm measured by AFM. Additionally, at this growth condition, we identified two regimes of growth determined by the width of the SiNx cap (a remnant of the nanopatterning process) at the top of the V-grooves. For narrow caps, the GaP coalesces into a thin film, and for wide caps, the GaP evolves into {1 1 1}-faceted diamonds that do not coalesce. We suggest the influence of Si from the sidewalls of the V-grooves on the surface reconstruction of the GaP as the mechanism for this effect, with reflection difference spectroscopy (RDS) and Si doping experiments supporting this theory. In addition to morphology, the dislocation dynamics of the system were studied with electron channeling contrast imaging (ECCI) and transmission electron microscopy (TEM). The TDD of the coalesced GaP films was found to be 5 x 10^7 cm^-2 after coalescence via ECCI, a level still too high for high-quality solar cells. However, misfit dislocations crossing multiple grooves greater than 20 micrometers long were observed in ECCI, suggesting that the V-grooves do not block dislocation glide. TEM prior to and after coalescence was used to distinguish between dislocation creation driven by growth conditions and coalescence. Finally, strategies to reduce the dislocation density to levels acceptable for solar cells will be discussed.

GaP↗
DOE OSTI2017

A physics-based crystallographic modeling framework for describing the thermal creep behavior of Fe-Cr alloys

In this work, a physics-based thermal creep model is developed based on the understanding of the microstructure in Fe-Cr alloys. This model is associated with a transition state theory based framework that considers the distribution of internal stresses at sub-material point level. The thermally activated dislocation glide and climb mechanisms are coupled in the obstacle-bypass processes for both dislocation and precipitate-type barriers. A kinetic law is proposed to track the dislocation densities evolution in the subgrain interior and in the cell wall. The predicted results show that this model, embedded in the visco-plastic self-consistent (VPSC) framework, captures well the creep behaviors for primary and steady-state stages under various loading conditions. We also discuss the roles of the mechanisms involved.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The effect of nanoscratching direction on the plastic deformation and surface morphology of InP crystals

The microstructure of (001) InP crystals scratched with a sharp diamond tip depends strongly on the scratching direction. The scratch surface is found to conform to the radius of curvature of the tip (∼60 nm) by the formation of atomic crystal steps produced by dislocation glide along (111) planes. 〈110〉 scratches lead to coherent local crystal lattice movement and rotation causing deep dislocation propagation into the crystal and irregular pileups at the sides of the scratch surface. 〈100〉 scratches lead to incoherent lattice movement causing dislocation locking that inhibits their propagation and results in regular pileups.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy

An equiatomic CoCrFeMnNi high-entropy alloy, which crystallizes in the face-centered cubic (FCC) crystal structure, was produced by arc melting and drop casting. The drop-cast ingots were homogenized, cold rolled, and recrystallized to obtain single-phase microstructures with three different grain sizes in the range 4~160 m. Quasi-static tensile tests were then performed at temperatures between 77 and 1073 K. Yield strength, ultimate tensile strength and ductility all increased with decreasing temperature. During the initial stages of plasticity (up to ~2% strain), deformation occurs by planar dislocation glide on the normal FCC slip system {111} 110 at all temperatures and grain sizes investigated. Undissociated 1/2 110 dislocations were observed, as were numerous stacking faults, which imply the dissociation of several of these dislocations into 1/6 112 Shockley partials. At later stages ( 20% strain), nanoscale deformation twins were observed after interrupted tests at 77 K, but not in specimens tested at room temperature where plasticity occurred exclusively by dislocations which organized into cells. Deformation twinning, by continually decreasing the mean free path of dislocations during tensile testing, produces a high degree of work hardening and a significant increase in the ultimate tensile strength. This increased work hardening prevents the early onset of necking instability and is a reason for the enhanced ductility observed at 77 K. A second way in which twinning can contribute to ductility is by providing an additional deformation mode to accommodate plasticity. However, it cannot explain the increase in yield strength with decreasing temperature in our high-entropy alloy since twinning was not observed in the early stages of plastic deformation. Since strong temperature dependencies of yield strength are also seen in binary FCC solid solution alloys, it may be an inherent solute effect, which needs further study.

Deformation twinning↗
NASA NTRS1986

Process-induced defects in solar cell silicon

The microstructure of as-grown and processed, edge-defined film-fed grown, silicon ribbons was studied in order to identify the basic mechanisms responsible for the change of the as-grown defect structure during processing at elevated temperatures. The short heat treatment required to diffuse the p-n junction was sufficient to cause heterogeneous precipitation of impurity atoms, particularly transition metals. In addition, an elastic recovery of the ribbon occurred by dislocation glide, resulting in the formation of a polygonizationlike structure of subboundaries in the base. Mechanisms are suggested by which twin boundaries, acting as dislocation obstacles, can concentrate the relatively low average dislocation densities typical of edge-defined film-fed grown ribbons (10 to the 4th to 10 to the 8th/sq cm) to values which are sufficient to induce the formation of subgrainlike boundary structures.

Gleichmann, R.↗
DOE OSTI2019

Modeling and Simulating Dislocation Dynamics Near Sound Speeds in Cubic Crystals

The motion of crystal dislocations near sound speeds is investigated using atomic-scale molecular dynamics (MD) simulations and continuum equations of motion. A material’s deformation rate is influenced by whether dislocations can propagate in the high-velocity high-stress regime. In the femto-second resolved MD simulations, a shear stress is applied to a pair of partial edge dislocations in copper at T = 25 K, and the pair’s average position is tracked with time. Analysis for the steady-state motion reveals that the dislocations can move faster than at least two transverse sound speeds depending on the applied stress. On the modeling side, the dislocation glide equations govern the evolution of the local displacement field according to material elastic constants. A second-order accurate finite difference scheme is applied to solve the screw dislocation equation in the continuum limit for aluminum. This method proved difficult to implement due to numerical instabilities surrounding the dislocation core, so alternative solving schemes may be needed. Combining an external acceleration with the equation of motion should reveal whether the strain energy density remains finite at transonic and supersonic glide speeds.

36 MATERIALS SCIENCE↗