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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Disclination-dislocation based model for grain boundary stress field evolution due to slip transmission history and influence on subsequent dislocation transmission

This work demonstrates how the structure of a grain boundary (GB) and its evolution due to slip transmission history influences subsequent dislocation transmission. First, a model for the evolution of stress fields within grain boundaries that accounts for the effects of coherent dislocation transmission is introduced. Starting with a disclination-based construct of GBs at minimum energy (equilibrium), the model describes the evolution of the GB stress field to a state characteristic of excess energy (non-equilibrium) due to the incorporation of residual Burgers vector content following sequential slip transmission events. Several essential features of this model are verified via molecular dynamics simulations of lattice dislocation absorption. Second, this model is implemented into a discrete dislocation dynamics (DDD) code and simulations are performed to understand the influence of Non-equilibrium GB stress fields, conditioned by the slip transmission history, on subsequent dislocation transmission. DDD simulations reveal that the critical resolved stress necessary for slip propagation can be reduced by with continued absorption of residual dislocation content. Moreover, DDD simulations prove that a comprehensive consideration of both the binding and driving stresses, and the evolution of the transmission configuration is necessary to quantify the influence of the mechanical state of the GB on slip propagation. In general, this work provides important insights into the role of GB structure evolution, conditioned by prior deformation history, on intergranular plasticity.

42 ENGINEERING↗
DOE OSTI2019

Correlating results from high resolution EBSD with TEM- and ECCI-based dislocation microscopy: Approaching single dislocation sensitivity via noise reduction

High resolution electron backscatter diffraction (HREBSD), an SEM-based diffraction technique, may be used to measure the lattice distortion of a crystalline material and to infer the geometrically necessary dislocation content. Uncertainty in the image correlation process used to compare diffraction patterns leads to an uneven distribution of measurement noise in terms of the lattice distortion, which results in erroneous identification of dislocation type and density. This work presents a method of reducing noise in HREBSD dislocation measurements by removing the effect of the most problematic components of the measured distortion. The method is then validated by comparing with TEM analysis of dislocation pile-ups near a twin boundary in austenitic stainless steel and with ECCI analysis near a nano-indentation on a tantalum oligocrystal. Finally, the HREBSD dislocation microscopy technique is able to resolve individual dislocations visible in TEM and ECCI and correctly identify their Burgers vectors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large plasticity in magnesium mediated by pyramidal dislocations

Lightweight magnesium alloys are attractive as structural materials for improving energy efficiency in applications such as weight reduction of transportation vehicles. One major obstacle for widespread applications is the limited ductility of magnesium, which has been attributed to $\langle$c+a$\rangle$ dislocations failing to accommodate plastic strain. We demonstrate, using in situ transmission electron microscope mechanical testing, that $\langle$c+a$\rangle$ dislocations of various characters can accommodate considerable plasticity through gliding on pyramidal planes. We found that submicrometer-size magnesium samples exhibit high plasticity that is far greater than for their bulk counterparts. Small crystal size usually brings high stress, which in turn activates more $\langle$c+a$\rangle$ dislocations in magnesium to accommodate plasticity, leading to both high strength and good plasticity.

Science & Technology - Other Topics↗
DOE OSTI2019

On the measurement of dislocations and dislocation substructures using EBSD and HRSD techniques

The accumulation of the dislocations and development of dislocation structures in plastically deformed Ni201 is examined using dedicated analyses of Electron Back-Scatter Diffraction (EBSD) acquired orientation maps, and High-Resolution Synchrotron Diffraction (HRSD) acquired patterns. The results show that the minimum detectable microstructure-averaged (bulk) total dislocation density ($ρ_T$) measured via HRSD is approximately 1E13 m -2 , while the minimum GND density ($ρ_G$) measured via EBSD is approximately 2E12 m -2 - the EBSD technique being more sensitive at low plastic strain. This highlights complementarity of the two techniques when attempting to quantify amount of plastic deformation (damage) in a material via a measurement of present dislocations and their structures. Furthermore, a relationship between EBSD-measured $ρ_G$ and the size of HRSD-measured Coherently Scattering Domains (CSDs) has been mathematically derived - this allows for an estimation of the size of CSDs from EBSD-acquired orientation maps, and conversely an estimation of $ρ_G$ from HRSD-measured size of CSDs. The measured evolution of ($ρ_T$), and $ρ_G$ is compared with plasticity theory models - the current results suggest that Ashby's single-slip model underestimates the amount of ONDs ($ρ_G$), while Taylor's model is correctly predicting the total amount of dislocation ($ρ_T$) present in the material as a function of imparted plastic strain.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synchrotron X-ray topographic study on nature of threading mixed dislocations in 4H–SiC crystals grown by PVT method

Synchrotron X-ray Topography is a powerful technique to study defects structures particularly dislocation configurations in single crystals. Complementing this technique with geometrical and contrast analysis can enhance the efficiency of quantitatively characterizing defects. In this study, the use of Synchrotron White Beam X-ray Topography (SWBXT) to determine the line directions of threading dislocations in 4H–SiC axial slices (sample cut parallel to the growth axis from the boule) is demonstrated. This technique is based on the fact that the projected line directions of dislocations on different reflections are different. Another technique also discussed is the determination of the absolute Burgers vectors of threading mixed dislocations (TMDs) using Synchrotron Monochromatic Beam X-ray Topography (SMBXT). This technique utilizes the fact that the contrast from TMDs varies on SMBXT images as their Burgers vectors change. By comparing observed contrast with the contrast from threading dislocations provided by Ray Tracing Simulations, the Burgers vectors can be determined. Thereafter the distribution of TMDs with different Burgers vectors across the wafer is mapped and investigated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary–dislocation interactions

A new phase field dislocation dynamics (PFDD) formulation for homogeneous and heterogeneous materials is presented, which couples micromechanical solvers and the time-dependent Ginzburg–Landau equation. The strain fields are obtained from the micromechanical solver by solving the Lippmann–Schwinger equation and then used to define energy terms to model the evolution of the dislocations. Grain boundary (GB)–dislocation interactions are studied using the coupled PFDD formulation and by describing GBs as inclusions. GB energy and stiffness tensors are computed from molecular statics simulations, and a newly proposed lattice energy term that is dependent on the GB energy is considered in the calculations. Interaction of a screw dislocation with minimum energy and metastable states of low and high angle ⟨110⟩ symmetric tilt grain boundaries are studied. We show good agreement between predictions from our PFDD formulation and molecular dynamics simulations of grain boundary–dislocation interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A dislocation-based, strain–gradient–plasticity strengthening model for deformation processed metal–metal composites

Deformation processed metal–metal composites (DMMCs) are high-strength, high-electrical conductivity composites developed by severe plastic deformation of two ductile metal phases. The extraordinarily high strength of DMMCs is underestimated using the rule of mixture (or volumetric weighted average) of conventionally work-hardened metals. A dislocation-density-based, strain–gradient–plasticity model is proposed to relate the strain-gradient effect with the geometrically necessary dislocations emanating from the interface to better predict the strength of DMMCs. The model prediction was compared with our experimental findings of Cu–Nb, Cu–Ta, and Al–Ti DMMC systems to verify the applicability of the new model. The results show that this model predicts the strength of DMMCs better than the rule-of-mixture model. The strain-gradient effect, responsible for the exceptionally high strength of heavily cold worked DMMCs, is dominant at large deformation strain since its characteristic microstructure length is comparable with the intrinsic material length.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Simulation of the interaction between an edge dislocation and $\langle$111$\rangle$ interstitial dislocation loops in α-iron

The dependence of the interactions of intermediate-size ½<111> self-interstitial atom (SIA) loops with an edge dislocation on strain rate and temperature was discovered by molecular dynamics (MD) simulations for the interatomic potential derived by Ackland et al. (A97). For low temperatures ($T$ =1 K), the mechanisms of the interactions were in agreement with recent literature. It was demonstrated that a second passing of the dislocation through the loop led to a different mechanism than the one that occurred upon first passing. Since these mechanisms are associated with different SIA loop sizes, and since the loop lost a number of SIAs upon first interaction, it was deduced that the dividing threshold between large and small loops (rendering them strong or weak obstacles, respectively) is at the vicinity of the loop size studied (169 SIAs). For higher temperatures ($T$ = 300 K), the strain rate dependence proved strong: for low strain rates, the dislocation absorbed the loop as a double super-jog almost immediately and continued its glide unimpeded. For a high strain rate, the dislocation was initially pinned due to the formation of an almost sessile segment leading to high critical stress.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Atomistic Simulation of Interstitial Dislocation Loop Evolution under Applied Stresses in BCC Iron

Evolution of an interstitial 1/2&lang;111&rang; dislocation loop under tensile, shear, and torsion stresses is studied with molecular statics method. Under a tensile stress, the dependence of ultimate tensile strength on size of loop is calculated. The formation of small shear loops around the initial prismatic loop is confirmed as an intermediate state to form the final dislocation network. Under a shear stress, the rotation of a loop is observed not only by a change of the habit plane but also through a transformation between a shear and a prismatic loop. Under torsion, a perfect BCC crystal may undergo a BCC to FCC or BCC to HCP transformation. The present work indicates that a 1/2&lang;111&rang; loop can delay these transformations, resulting in the formation of micro-crack on the surface.

dislocation loop↗
DOE OSTI2022

A coupled vacancy diffusion-dislocation dynamics model for the climb-glide motion of jogged screw dislocations

Here, we develop a novel model to study the climb/glide motion of jogged screw dislocations within the discrete dislocation dynamics (DDD) framework. We present results for the dependence of the climb velocity on the applied stress and on the jog size and distribution statistics. We show that the model predictions are consistent with experimental data in both γ-TiAl and Zircaloy-4. The ranges of the applied stress and jog spacing that determine the dominance of one of three dislocation mechanisms are identified. These are the jog dragging, dipole dragging, and dipole bypass mechanisms, respectively. The overall dislocation motion in the jog dragging regime is composed of glide of screw segments and climb of jogs, controlling the plastic strain and the creep rate, respectively. Based on current simulations and on a detailed examination of the predicted jog heights compared to experiments, we advance the hypothesis that a combination of jog dragging and dipole bypass mechanisms is necessary to reproduce the high creep rate observed in some experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analytic model of dislocation density evolution in fcc polycrystals accounting for dislocation generation, storage, and dynamic recovery mechanisms

Here, an analytic model of the evolution of dislocation density in fcc polycrystals is described. The evolution equations approximately account for most known dislocation storage, dynamic recovery, and dislocation generation mechanisms in fcc polycrystals. Specifically, the model incorporates network (forest) and grain boundary storage, mobile-network and mobile–mobile annihilation, screw–screw annihilation via athermal and thermal single cross-slip, generation by double cross-slip (Koehler mechanism, including dipole formation), Frank-Read sources, grain boundary nucleation, and mobile–immobile dislocation nucleation due to shock loading. Single cross-slip is assumed to proceed through the Friedel–Escaig (FE) mechanism; the corresponding activation energy is calculated using a modified FE model. The activation energy for double cross-slip is calculated for the first time by extending the FE model. The exact evolution equations are integro-differential equations, and as such are difficult to implement in a code; hence, the evolution equations are simplified by making several approximations. Preliminary results on copper are presented, including comparisons to experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of strain rate and dislocation density on the twinning behavior in tantalum

The conditions which affect twinning in tantalum have been investigated across a range of strain rates and initial dislocation densities. Tantalum samples were subjected to a range of strain rates, from 10{sup −4}/s to 10{sup 3}/s under uniaxial stress conditions, and under laser-induced shock-loading conditions. In this study, twinning was observed at 77 K at strain rates from 1/s to 10{sup 3}/s, and during laser-induced shock experiments. The effect of the initial dislocation density, which was imparted by deforming the material to different amounts of pre-strain, was also studied, and it was shown that twinning is suppressed after a given amount of pre-strain, even as the global stress continues to increase. These results indicate that the conditions for twinning cannot be represented solely by a critical global stress value, but are also dependent on the evolution of the dislocation density. In addition, the analysis shows that if twinning is initiated, the nucleated twins may continue to grow as a function of strain, even as the dislocation density continues to increase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries

Here we present a numerical methodology to compute the Nye-tensor fingerprints of dislocation loop absorption at grain boundaries (GBs) for comparison with TEM observations of irradiated polycrystals. Our approach links atomistic simulations of self-interstitial atom (SIA) prismatic loops gliding toward and interacting with GBs in body-centered cubic iron with experimentally extracted geometrically necessary dislocation (GND) maps to facilitate the interpretation of damage processes. The Nye-tensor analysis is strongly mesh-size dependent—corresponding to resolution-dependent TEM observations. The method computes GND fingerprints from discretized dislocation line segments extracted from molecular dynamics simulations of dislocation loops being absorbed at a GB. Specifically, we perform MD simulation of prismatic loops of two diameters and monitor the three stages of the absorption process: loop glide, the partial, and full absorption of the loops at a [1 0 0] symmetric tilt GB. These methods provide a framework for future investigations of the nature of defect absorption by grain boundaries under irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Edge Dislocations Induce Improved Photocatalytic Efficiency of Colored TiO2

Titanium oxide is the most widely used material for photocatalytic applications due to its low cost and environmental friendliness. One of the grand challenges to improve its energy conversion efficiency is to utilize more visible light while inhibiting the recombination of photo-generated electrons and holes. We use a one-step hydro-solvothermal method to obtain colored ultra-fine nanowires of rutile and nanoparticles of anatase with edge dislocations, which induced broadened visible solar absorption (400-900 nm) and improved photocatalytic efficiency up to 1.8 times that of rutile or anatase without defects. Enhanced photocatalytic activity of these structures is demonstrated by photodegrading methylene blue measurements under simulated solar light irradiation. Results show the existence of Ti3+, induced by edge dislocations, and subsequent electronic band structure-property relationships. This work highlights a strategy for generating sufficient desired defects in TiO2 nanostructures, leading to broadened visible solar absorption and improved photocatalytic efficiency under visible light irradiation.

Ren, Peng↗