Search NASA⌕ Search

SEARCH · Search NASA

Results for “Dislocation core”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structure and energetics of the elbows in the Au(111) herringbone reconstruction

We study the structure of the threading edge dislocations, or “elbows,” which are an essential component of the well-known herringbone reconstruction of the (111) surface of Au. Previous work had shown that these dislocations can be stabilized by long-range elastic relaxations into the bulk. However, the validity of the harmonic spring model that had been used to estimate the energies of the dislocations is uncertain. To enable a more refined model of the dislocation energetics, we have imaged the atomic structure of these dislocations using scanning tunneling microscopy. We find that the harmonic spring model does not adequately reproduce the observed structure. We are able to reproduce the structure, however, with a two-dimensional Frenkel-Kontorova (FK) model that uses a pairwise Morse potential to describe the interactions between the top layer Au atoms on a rigid substrate. The parameters of the potential were obtained by fitting the energy of uniaxially compressed phases, or “stripes”, computed with density functional theory, as a function of surface Au density. Within this model, the formation of the threading dislocations remains unfavorable. However, the large forces on the substrate atoms near the threading-dislocation cores, render the assumption of a completely rigid substrate questionable. Indeed, if the FK parameters are modified to account for the relaxation of just one more atomic layer, threading dislocations can, in principle, become favorable, even without bulk elastic relaxations. Additional evidence for a small elbow energy is that our computed change in the Au(111) surface stress tensor caused by the (√ 3 × 22) reconstruction is considerably smaller than previous estimates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Topologically derived dislocation theory for twist and stretch moiré superlattices in bilayer graphene

In this work, we develop a continuum dislocation description of twist and stretch moiré superlattices in two-dimensional material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated with the moiré structure. The approach is based on solving analytically for the structural distortion and displacement fields that satisfy the topological constraints and that minimize the total energy. The total energy is described by both the strain energy of each individual distorted layer and a Peierls-Nabarro-like interfacial contribution arising from stacking disregistry. The dislocation core emerges naturally within the formalism as a result of the competition between the two contributions. The approach presented here captures the structure and energetics of twist and stretch moiré superlattices of dislocations with arbitrary direction and character, without assuming an analytical solution a priori and while accounting naturally for dislocation-dislocation image interactions. In comparisons to atomistic simulations using classical potentials, the maximum structure deviation is 6%, while the maximum line energy deviation is 0.019 eV/Å. Several applications of our model are shown, including predicting the variation of structure with twist angle and describing dislocation line tension and junction energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Limiting velocities and transonic dislocations in Mg

To accurately predict the mechanical response of materials, especially at high strain rates, it is important to account for dislocation velocities in these regimes. Under these extreme conditions, it has been hypothesized that dislocations can move faster than the speed of sound. However, the presence of such dislocations remains elusive due to challenges associated with measuring these experimentally. In this work, molecular dynamics simulations were used to investigate the dislocation velocities for the basal edge, basal screw, prismatic edge, and prismatic screw dislocations in Mg in the sub-, trans-, and supersonic regimes. Also, our results show that only prismatic edge dislocations achieve supersonic velocities. Furthermore, this work demonstrates that the discrepancy between the theoretical limiting velocity and the MD results for Mg is due to its sensitivity to large hydrostatic stress around the dislocation core, which was not the case for fcc metals such as Cu.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of hydrogen on plasticity of $α$-Fe: A multi-scale assessment

A multi-scale study was carried out to quantify the effect of interstitial hydrogen concentration on plasticity in $α$-Fe. Here, in this work, the influence of hydrogen on the screw dislocation glide behavior was examined across several length-scales. The insights obtained were integrated to provide an accurate continuum description for the effect of hydrogen on the dislocation based plasticity in polycrystalline $α$-Fe. At the outset of this work, a new Fe—H interatomic potential was formulated that enhanced the atomistic estimation of the variation in dislocation glide behavior in presence of hydrogen. Next, the dislocation core reconstruction observed due to the addition of hydrogen using atomistic simulations was validated with the help of large-scale DFT calculations based on the DFT-FE framework. Several atomistic simulations were carried out to comprehensively quantify the effect of hydrogen on the non-Schmid behavior exhibited during the dislocation glide in $α$-Fe. Finally, crystal plasticity simulations were carried out to understand the effect of hydrogen on the meso-scale deformation behavior of polycrystalline $α$-Fe.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accelerated molecular dynamics simulations of dislocation climb in nickel

We report the mechanical behavior of materials operating under high temperatures is strongly influenced by creep mechanisms such as dislocation climb, which is controlled by the diffusion of vacancies. However, atomistic simulations of these mechanisms have traditionally been impractical due to the long time scales required. To overcome these time scale challenges, we use Parallel Trajectory Splicing (ParSplice), an accelerated molecular dynamics method, to simulate dislocation climb in nickel. We focus on modeling the activity of a vacancy near a jog on an edge dislocation in order to observe vacancy pipe diffusion and vacancy absorption at the jog. From rigorously constructed trajectories encompassing more than 2000 vacancy absorption events over a simulation time of more than 4μs at 900 K, a comprehensive sampling of available atomistic mechanisms is collated and analyzed further with molecular statics calculations. We estimate average rates for pipe diffusion and vacancy absorption into the jog using data from the dynamic and static calculations, finding very good agreement. Our results strongly suggest that the dominant mechanism for vacancy absorption by jogs is via biased diffusion to the dislocation core followed by fast pipe diffusion to the jog.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗
DOE OSTI2022

Quantitative analysis of dislocations in 4H-SiC wafers using synchrotron X-ray topography with ultra-high angular resolution

Utilization of an Si(331) beam conditioner together with an Si(111) double-crystal monochromator (DCM) enables the angular resolution of synchrotron X-ray topography to be increased by an order of magnitude compared with grazing-incidence topography or back-reflection topography conducted with the DCM alone. This improved technique with extremely small beam divergence is referred to as synchrotron X-ray plane-wave topography (SXPWT). This study demonstrates that the rocking curve width of 4H-SiC 0008 in PWT is only 2.5" and thus the lattice distortion at the scale of 1" will significantly affect the diffracted intensity. This work reports the ultra-high angular resolution in SXPWT which enables detailed probing of the lattice distortion outside the dislocation core in 4H-SiC, where the sign of the Burgers vector can be readily determined through comparison with ray-tracing simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Direct Visualization of Localized Vibrations at Complex Grain Boundaries

Abstract Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The functionality at a GB results from the unique atomic arrangements, different from those in the grain, that have driven extensive experimental and theoretical studies correlating atomic‐scale GB structures to macroscopic electronic, infrared optical, and thermal properties. In this work, a SrTiO 3 GB is examined using atomic‐resolution aberration‐corrected scanning transmission electron microscopy and ultrahigh‐energy‐resolution monochromated electron energy‐loss spectroscopy, in conjunction with density functional theory. This combination enables the correlation of the GB structure, nonstoichiometry, and chemical bonding with a redistribution of vibrational states within the GB dislocation cores. The new experimental access to localized GB vibrations provides a direct route to quantifying the impact of individual boundaries on macroscopic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Defects in epitaxial Ru(0001) on Al2O3(0001): Dislocations, stacking faults, and deformation twins

In this study, defects in epitaxial Ru(0001) films on c-plane sapphire, with nominal thicknesses of 10–80 nm, deposited at 350 °C and step-annealed to 950 °C, were characterized using transmission electron microscopy. The variation of Ru and sapphire lattice parameters with temperature is such that the misfit strain for the observed 30° rotated-honeycomb epitaxial relationship is essentially constant with temperature at 1.5%, resulting in a biaxial stress of 10.0 GPa and an energy density of 150 MJ m –3 in unrelaxed films. Stress relaxation occurs by the formation of defects. For the 20–80 nm thick films, the defects are a- and c-type dislocations and stacking faults, argued to be of I 2 type. In addition, the films show the surprising presence of $\{11\bar{2}1\}1/3\langle11\bar{2}\bar{6}\rangle$ deformation twins. The 10 nm-thick films were found to be defect free. The critical thickness for misfit strain relaxation via the formation of threading and misfit dislocations is computed as 7±2 nm, depending on the choice of the dislocation core radius. Energetic analysis of twin formation, using both the infinite-matrix and the finite-matrix (Mori–Tanaka) approaches, provides values of the twin aspect ratios, assumed to be ellipsoidal, and shows that the latter but not the former approach can qualitatively explain the formation of the observed twins. In addition to providing the maximum strain relief compared to other potential twin types, $\{11\bar{2}1\}1/3\langle11\bar{2}\bar{6}\rangle$ twins do not require lattice shuffles and have a boundary that is a special boundary, namely, a 35° tilt boundary with a-type dislocations every other {0002} plane, that may also favor their formation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys

Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy, catalysis and other fields. One of the core hypotheses of M/HEAs is lattice distortion, which has been investigated by different numerical and experimental techniques. However, determining the three-dimensional (3D) lattice distortion in M/HEAs remains a challenge. Moreover, the presumed random elemental mixing in M/HEAs has been questioned by X-ray and neutron studies, atomistic simulations, energy dispersive spectroscopy and electron diffraction, which suggest the existence of local chemical order in M/HEAs. However, direct experimental observation of the 3D local chemical order has been difficult because energy dispersive spectroscopy integrates the composition of atomic columns along the zone axes and diffuse electron reflections may originate from planar defects instead of local chemical order. Here, in this work, we determine the 3D atomic positions of M/HEA nanoparticles using atomic electron tomography and quantitatively characterize the local lattice distortion, strain tensor, twin boundaries, dislocation cores and chemical short-range order (CSRO). We find that the high-entropy alloys have larger local lattice distortion and more heterogeneous strain than the medium-entropy alloys and that strain is correlated to CSRO. We also observe CSRO-mediated twinning in the medium-entropy alloys, that is, twinning occurs in energetically unfavoured CSRO regions but not in energetically favoured CSRO ones, which represents, to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. We expect that this work will not only expand our fundamental understanding of this important class of materials but also provide the foundation for tailoring M/HEA properties through engineering lattice distortion and local chemical order.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The effect of local chemical ordering on Frank-Read source activation in a refractory multi-principal element alloy

In this work, we investigate the operation of Frank-Read (FR) sources in a refractory multi-principal element alloy (MPEA). Simulations of discrete dislocation motion in MPEAs is enabled by the development of a phase field dislocation dynamics model that treats the atomic-scale fluctuations in lattice energies across the glide plane, present due to local ordering in the chemical composition within the nominally random MPEA atomic structure. We consider, through simulation, a range of length scales over which ordering occurs, varying from short-range lengths, a few times dislocation core width, to long-range lengths, an order of magnitude longer than the core. Characteristic of this body-centered cubic MPEA, the simulations also include screw/edge character dependence in glide resistance, as informed by atomic scale simulation. The critical stresses to activate the source for the same source size are found to be statistically distributed, as a direct consequence of the underlying variation in lattice energy. Furthermore, analysis of critical state for activating edge and screw FR sources in the MPEA reveals that FR source operation occurs via a two-step mechanism, involving athermal kink-pair formation, unlike the conventional FR source operation in a material with no composition fluctuations. This mechanism lowers the average critical stress required to activate the FR source and causes the statistical dispersion in critical stress to depend on the range of composition ordering. More importantly, it leads to a more severe dependence of source strength on FR source length than predicted by line tension alone.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selenium Migration and Local Structures in Cu‐Doped CdSeTe Solar Cells after Aging

Selenium grading plays a critical role in state-of-the-art Cadmium Telluride photovoltaic cells by enhancing long-wavelength absorption and extending minority carrier lifetimes —key to enabling the current performance record of 23.08%. However, very little is understood about selenium motion. In this study, a comprehensive, multimodal, and multiscale approach is employed to investigate Se migration and local structural changes in copper (Cu)-doped CdSeTe solar cells subjected to accelerated stress. X-ray fluorescence (XRF) microscopy shows unexpected levels of Se diffusion after 500 h under heat (75°C) and light (0.8 suns, 80 mW/cm 2 ), suggesting the coexistence of fast and slow diffusion channels even at low temperatures, with unexpectedly low activation energies (<0.85 eV). X-ray Absorption Near Edge Structure (XANES) analysis indicates a preferential migration of Se atoms to anionic lattice sites and a reduction in Se-Cl co-passivation at Te-terminated dislocation cores. Furthermore, these findings point to a reconfiguration of Se local environments and highlight the potential role of extended structural defects in enabling Se transport at low temperatures. Additionally, XANES results suggest that the presence of metallic Cu across the absorber layer may contribute to back-contact degradation and reduced hole density in both fresh and aged devices.

14 SOLAR ENERGY↗
DOE OSTI2021

Atomic structures of interfacial solute gateways to θ' precipitates in Al-Cu alloys

Many materials employed in critical structural applications depend upon metastable strengthening precipitates that transform or dissolve at elevated temperatures. Herein, aberration-corrected scanning transmission electron microscopy and first-principles calculations are used to accurately determine the atomic structure of the highly mobile, semi-coherent precipitate interfaces that control this process in the classic θ' (Al 2 Cu) precipitate in the Al-Cu system. Semi-coherent {110} interfaces are found to be composed of an array of unexpected misfit dislocations that are arranged in two different structural units. Dislocations accommodate nearly all of the misfit between the Al matrix and strengthening phase. Cu is observed to segregate to the compressed edge of the dislocation cores at specific sites in this interface. First-principles calculations revealed the energetic landscape that facilitates these sites to become entry and exit gateways of Cu atoms in this semi-coherent interface. In conclusion, this investigation reveals critical features within semi-coherent interfaces that determine the thermal stability of precipitation-hardened alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential

A new interatomic potential for the Mo-V system is introduced to facilitate the study of phase stability and mechanical properties at lower temperatures. This potential is based on a generalization of the embedded atom method and includes contributions from embedding energy, explicit two- and three-body interactions and nonlocal many-body interaction terms. The parameters of the potential are optimized by using data from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, such as elastic constants, equation of states, phonon dispersion curves, point defect properties and melting temperatures for different compositions. Even though our potential is trained on a small dataset, its accuracy is comparable to available machine learning potentials for Mo and V. Furthermore, our results show that an ordered B2 phase is stable at low temperatures in alloys containing 50% V, but the solid solution phase is stable above 800 K. However, such long-range ordering is not observed in V-rich or Mo-rich alloys. In addition, our results show that V segregates to dislocation cores and grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic-Scale Observation of O1 Faulted Phase-Induced Deactivation of LiNiO 2 at High Voltage

LiNiO 2 and cobalt-free ultrahigh-Ni content cathodes suffer from rapid capacity loss and severe chemomechanical degradation, especially when operated at high voltages. Here, by cycling LiNiO 2 up to 4.7 V, we report the atomic-scale observation of O1 faulted phase-induced deactivation of LiNiO 2 . We found that although a thin layer of O3 phase forms on the particle surface by reversible O3 → O1 transformation during discharge, the bulk interior still maintains the O1 faulted phase, leading to rapid capacity loss of LiNiO 2 . Moreover, the atomic configuration of the O1/O3 interface is investigated comprehensively. We found that the misfit along the c axes of the O1 and O3 phases results in the formation of misfit dislocations, whereby cation mixing is promoted at dislocation cores. Further, a transition zone with continuous shear along the a-b plane is uncovered between the O1 and O3 phases for the first time. Besides, severe oxygen loss-induced pore formation and concurrent rock salt transformation are also identified.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Direct Determination of 3C/4H Silicon Carbide Heterophase Interfaces by Electron Ptychography

Silicon carbide is a technologically relevant material that can exist in various structural polymorphs, each with its own electronic properties. Through the controlled growth of abrupt interfaces between the polymorphs, systems with emergent properties arise from differences in local bonding and stacking sequences. Determining the structure of these interfaces provides important insights into predicting and ultimately controlling their properties. Here, in this study, we use multislice electron ptychography (MEP) to qualitatively and quantitatively analyze interfaces between 3C and 4H silicon carbide in three dimensions. Two distinct interfaces are investigated: a coherent interface between $(1\bar{1}1)$ (3C) and $(0001)$ (4H) , and an incoherent interface between $(1\bar{1}2)$ (3C) and $(1\bar{1}00)$ (4H) . At the coherent interface, MEP enables direct quantification of a sharp boundary with an inclined step, whereas at the incoherent interface, local atomic displacements are determined along dislocation cores. By quantifying the spatial distribution and atomic-scale structure of these interfaces in three dimensions, this study provides insight into the complexity of silicon carbide heteropolytype interfaces, paving the way for theoretical modeling and the development of design rules to achieve desired properties.

heterophase interface↗
DOE OSTI2022

Reaction–drift–diffusion models from master equations: application to material defects

We present a general method to produce well-conditioned continuum reaction–drift–diffusion equations directly from master equations on a discrete, periodic state space. We assume the underlying data to be kinetic Monte Carlo models (i.e. continuous-time Markov chains) produced from atomic sampling of point defects in locally periodic environments, such as perfect lattices, ordered surface structures or dislocation cores, possibly under the influence of a slowly varying external field. Our approach also applies to any discrete, periodic Markov chain. Here, the analysis identifies a previously omitted non-equilibrium drift term, present even in the absence of external forces, which can compete in magnitude with the reaction rates, thus being essential to correctly capture the kinetics. To remove fast modes which hinder time integration, we use a generalized Bloch relation to efficiently calculate the eigenspectrum of the master equation. A well conditioned continuum equation then emerges by searching for spectral gaps in the long wavelength limit, using an established kinetic clustering algorithm to define a proper reduced, Markovian state space.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study

In this work, first-principles methods were used to understand magnetic flux trapping at vacancies, dislocations, and grain boundaries in high-purity superconducting niobium. Full-potential linear augmented plane-wave methods were applied in progressively greater complexity, starting at simple vacancies and extending to screw dislocations and tilt grain boundaries to analyze the effects of magnetic field on the superconducting state surrounding these defects. Density-functional theory calculations identified changes in electronic structure at the dislocation core and different types of symmetric tilt grain boundaries relative to bulk niobium. Electron redistribution enhanced nonparamagnetic effects and thus perturb superconductivity, resulting in local conditions suitable for premature flux penetration and subsequently flux pinning. Since the coherence length of superconducting niobium at 0 K is significantly larger than the lattice parameter, the effects of line and planar defects in niobium are predicted to be stronger for defect clusters than single defects in isolation, which is consistent with recent experimental observations. Controlling accumulation or depletion of charge at the defects, e.g., by segregation of an impurity atom, can mitigate these tendencies thus increasing the quality of superconducting niobium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗