Search NASA⌕ Search

SEARCH · Search NASA

Results for “Surface dislocations”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Role of Grain Boundary Structure and Chemistry in Materials Failure

The objective of this project was to reveal how we can design materials with a tunable mechanical behavior through interface engineering. To do so we focused on understanding slip transmission across internal surfaces and how it relates to the strength and chemistry of the internal surface. In doing so we followed an interdisciplinary approach that employed theory, experiments and molecular dynamic (MD) simulations. Our guideline was that interfaces are characterized by their own mechanically induced interface parameter. New dislocation-grain boundary interaction mechanisms were revealed and the strengthening effects of non-traditional interfaces. We began studying simple grain boundaries in Fe systems, and then moved on to newly explored systems such as graphene-metal and nanolayer composites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Grain boundary softening from stress assisted helium cavity coalescence in ultrafine-grained tungsten

The formation of helium cavities in coarse-grained materials produces hardening proportional to the number density and size of the cavities and due to the interaction of dislocations with intragranular helium defects. In nanostructured metals containing a high density of interfacial sinks, preferential cavity formation in the grain boundaries instead produces softening that is often attributed to enhanced interfacial plasticity. Here, employing two grades of ultrafine-grained tungsten, we explore this effect using targeted implantation studies to map cavity evolution as a function of the irradiation conditions and quantify its impact on the mechanical response through nanoindentation. Softening is reported at implantation temperatures above the threshold for preferential grain boundary cavity formation but at a sufficiently low fluence prior to the growth of intragranular cavities. Collective changes in the mean cavity size, density, and morphology beneath a residual impression on an implanted surface indicate that cavity coalescence accompanied the reduction in hardness. Complementary atomistic simulations demonstrate that, in tungsten grain structures exhibiting softening, grain boundary bubble coalescence is driven by stress concentrations that further act to localize strain in the grain boundaries through cooperative deformation processes involving local atomic shuffling and sliding, dislocation emission, and even the nucleation of unstable twinning events.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sub-melt nanosecond pulsed-laser induced densification and strain-field relaxation in single-crystal diamond

Dislocations and polishing-induced defect networks in synthetic diamond introduce local strain fields and broaden Raman features, limiting performance in optical, thermal, and electronic applications. Laser annealing is emerging as a promising approach to repair surface and near-surface defects in diamond without entering the melt regime, yet surface densification, defect-state modification, and associated structural changes have not been well quantified. In this work, we show that sub-melt nanosecond pulsed-laser annealing (PLA) induces near-surface densification and defect-mediated strain relaxation in single-crystal Chemical Vapor Deposition (CVD) diamond. Single- and two-pulse PLA were applied, and structural evolution was quantified using co-registered ISO 25,178 white-light interferometry, depth-resolved Raman spectroscopy, and cross-sectional STEM with geometric phase analysis (GPA). Across a 5 × 6 grid (n = 30), responsive regions exhibit large reductions in local slope (Sdq 45–65%), developed area (Sdr 60–90%), height spread (Sp, Sz 30–65%), void volume (Vv 57–60%), and roughness amplitude (Sa, Sq 48–57%), consistent with densification of ∼4–6.5 nm. Raman profiling shows narrowing of the diamond line and improved spectral uniformity to depths of ∼2–3 μm. Given that the Raman probing depth significantly exceeds the densified layer thickness, this response is interpreted as consistent with long-range strain-field redistribution originating from the near-surface region. STEM-GPA strain maps further support this interpretation, showing smoother strain fields, suppressed hotspots, and redistribution of localized strain concentrations following PLA. These results are consistent with defect-mediated strain relaxation and densification-driven modification of the near-surface energy state. The approach provides a scalable pathway for improving near-surface structural quality in diamond relevant to electronic, photonic, and quantum applications.

Areal surface metrology (ISO 25,178)↗
DOE OSTI2021

Role of V-defect density on the performance of III-nitride green LEDs on sapphire substrates

In this paper, we experimentally investigated the role of V-defect density on the performance of green III-nitride LEDs grown on sapphire substrates by metalorganic chemical vapor deposition. We systematically varied the threading dislocation (TD) density from 4 × 10 8 to 1 × 10 9 cm -2 by changing the V/III ratio during initial high temperature GaN growth. A 30-period InGaN/GaN superlattice promoted V-defect formation and growth at TDs, where the density of V-defects was correlated to the TD density. By interrupting the LED growth and examining the surface of the active region, we quantified the average size and density of V-defects. In a series of LEDs, we measured a systematic decrease in forward voltage (V F ) with V-defect density. At a V-defect density of 5.0 × 10 8 cm -2 and TD density of 1 × 10 9 cm -2 , green LED devices were demonstrated with λ = 523 nm and V F = 2.94 V at 20 A cm -2 . These results highlight the potential of using V-defect engineering to achieve low V F long wavelength LEDs on sapphire substrates, where opening of remaining threading dislocations into V-defects presents an opportunity for further V F reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation

Abstract Silicon-based layered nanocomposites, comprised of covalent-metal interfaces, have demonstrated elevated resistance to radiation. The amorphization of the crystalline silicon sublayer during irradiation and/or heating can provide an additional mechanism for accommodating irradiation-induced defects. In this study, we investigated the mechanical strength of irradiated Si-based nanocomposites using atomistic modeling. We first examined dose effects on the defect evolution mechanisms near silicon-gold crystalline and amorphous interfaces. Our simulations reveal the growth of an emergent amorphous interfacial layer with increasing dose, a dominant factor mitigating radiation damage. We then examined the effect of radiation on the mechanical strength of silicon-gold multilayers by constructing yield surfaces. These results demonstrate a rapid onset strength loss with dose. Nearly identical behavior is observed in bulk gold, a phenomenon that can be rooted to the formation of radiation-induced stacking fault tetrahedra which dominate the dislocation emission mechanism during mechanical loading. Taken together, these results advance our understanding of the interaction between radiation-induced point defects and metal-covalent interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic flow stress of pure polycrystalline aluminum: Pressure-shear plate impact experiments and extension of dislocation-based modeling to large strains

The dynamic thermo-mechanical behavior of pure aluminum has attracted renewed interest lately due to experimental observations of an anomalous increase in Hugoniot Elastic Limit (HEL) at incipient plasticity and elevated temperatures in polycrystalline pure metals. In context of current dislocation-mediated plasticity models for metals, this increase in dynamic strength is indicative of a transition in the rate controlling mechanism for dislocation glide from being thermally assisted to phonon-drag restricted due to increase in phonon viscosity at elevated temperatures. Though these studies have helped to shed light on these important mechanisms operative in FCC metals at incipient plasticity, the extent to which they contribute to flow stress, particularly at larger strains, remains unclear. Here, we address these questions through a combined experimental and modeling effort focused on investigating the evolution of dynamic flow stress in polycrystalline aluminum using experimental data gathered from a series of combined pressure-and-shear plate impact (PSPI) experiments designed to reveal the flow stress of pure aluminum at strain rates ~ 10 5 /s, plastic strains of up to 40% and temperatures ranging from room to 866 K. In all cases, the flow stress of aluminum, as inferred from the measured transverse particle velocity histories at the free surface of an elastic tungsten carbide target plate, reveals saturation with increasing plastic strains at stress levels that decrease with increasing test temperatures. Numerical simulations are performed to correlate the experimentally observed temperature and strain rate dependence of flow stress at small and large plastic strains using the Austin-McDowell dislocation-mediated plasticity model parametrized to normal plate impact experiments conducted in an earlier study by Zaretsky and Kanel (2012). Extensions to the model are made to better represent dynamic behavior of pure aluminum at larger plastic strains as observed in elevated temperature split Hopkinson Pressure bar (SPHB) experiments of Samanta (1971) and Lindholm and Yeakly (1965), and the combined pressure-and-shear plate-impact experiments conducted in the present study. The main theoretical extension to the Austin-McDowell model made in this paper is the introduction of a new rate- and temperature- dependent dynamic recovery function, which can potentially allow for an effective reduction in the rate of accumulation of dislocations at large plastic strains. The numerical predictions of the revised and re-calibrated plasticity model are brought into agreement with the experimental observations, correlating sufficiently well with dynamic yield stress at incipient plasticity and the flow stress levels at larger plastic strains, plastic strain rates in the range 10 3 – 10 6 /s, and elevated temperatures up to near melt. The model, in concert with the experimental measurements, suggests that at incipient plasticity the rate governing mechanism for plastic flow is phonon-drag restricted dislocation glide, whereas, at higher magnitudes of plastic strain, it transitions to stress-assisted thermally activated glide. The transition between these two rate governing mechanisms is controlled by the evolution of dislocations throughout the deformation process.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of defect formation at the early stage of PVT-grown 4H-SiC crystals

Here, several 4° off-axis 4H-SiC wafers with several hundred microns of initial-stage growth by PVT method are investigated by Synchrotron Monochromatic Beam X-ray Topography (SMBXT). Defect behavior across the seed/newly grown layer interface are demonstrated. Comparison of early stage grown layers to seed sample indicates generation of threading edge dislocation (TED) and threading screw dislocation (TSD)/ threading mixed dislocation (TMD) pairs at the interface while most basal plane dislocations (BPDs) are deflected into TEDs. The (0001) facet of the crystal is already formed at early stage growth at the edge of the wafer and high nitrogen incorporation in facet leads to conditions favorable for nucleation and glide of Shockley/double Shockley faults with layers of 3C-SiC deposited on facet acting as nuclei. Unique-shaped dislocations are observed at early stage growth, which are caused by deflection of TSDs/TMDs and TEDs by macrosteps near the periphery of the sample and the subsequent glide of the a components. The effect of the quality of the seed surface before growth is manifested as randomly oriented arrays of pairs of TEDs and TSDs/TMDs on the as grown surface resulting from residual surface damage from scratches.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Heteroepitaxial Integration of ZnGeN 2 on GaN Buffers Using Molecular Beam Epitaxy

Recently theorized hybrid II-IV-N 2 /III-N heterostructures, based on current commercialized (In,Ga)N devices, are predicted to significantly advance the design space of highly efficient optoelectronics in the visible spectrum, yet there are few epitaxial studies of II-IV-N 2 materials. In this work, we present heteroepitaxial ZnGeN 2 grown on GaN buffers and AlN templates. We demonstrate that a GaN nucleating surface is crucial for increasing the ZnGeN 2 crystallization rate to combat Zn desorption, extending the stoichiometric growth window from 215 degrees C on AlN to 500 degrees C on GaN buffers. Structural characterization reveals well-crystallized films with threading dislocations extending from the GaN buffer. These films have a critical thickness for relaxation of 20-25 nm as determined by reflection high energy electron diffraction (RHEED) and cross-sectional scanning electron microscopy (SEM). The films exhibit a cation-disordered wurtzite structure, with lattice constants a = 3.216 +/- 0.004 A and c = 5.215 +/- 0.005 A determined by RHEED and X-ray diffraction (XRD). This work demonstrates a significant step toward the development of hybrid ZnGeN 2 -GaN integrated devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase field modeling of shearing processes of a dual-lobed γ"|γ'|γ" coprecipitate

The Ni-based superalloy IN718 is one of the most widely used commercial alloy in the aerospace industry since its development in 1960s. The excellent mechanical properties have been attributed in a great deal to strengthening by coherent γ' and γ" precipitates. The deformation mechanisms of these two phases have been well studied individually. Recent experimental characterization has shown coprecipitates of these two phases in a variety of morphologies and it was argued that these coprecipitates may lead to improved strengthening as compared to their monolithic counterparts. However, the deformation mechanisms of these coprecipitates are still not well understood. In this study, we performed microscopic phase field simulations, with generalized-stacking-fault (GSF) energy surfaces from ab initio calculations as inputs, to systematically study the shearing processes of a periodical array of dual-lobed coprecipitates as well as monolithic precipitates. We found that the coupling between the γ' and γ" phases in the coprecipitates forces dislocations to take high energy shearing pathways in both phases that would not occur if they were in monolithic forms. The coupling also creates stacking fault configurations in the coprecipitates that require high stress to form. Thus, the presence of coprecipitates in general should increase the resistance to dislocation shearing and lead to higher strength levels. Various fault configurations observed during the shearing process are documented as a reference for future comparison with experimental observations. The link between stacking fault shearing and microtwinning is also discussed. Here, the mechanisms analyzed in this study deepens our understanding of coprecipitation effects on alloy strength and may form a cornerstone for multi-precipitate strengthened alloy design strategies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evolution of microstructure and strength of a high entropy alloy undergoing the strain-induced martensitic transformation

In a recent work, we have reported outstanding strength and work hardening exhibited by a metastable high entropy alloy (HEA), Fe 42 Mn 28 Co 10 Cr 15 Si 5 (in at. %), undergoing the strain-induced martensitic transformation from metastable gamma austenite (γ) to stable epsilon martensite (ε). However, the alloy exhibited poor ductility, which was attributed to the presence of the brittle sigma (σ) phase in its microstructure. The present work reports the evolution of microstructure, strength, and ductility of a similar HEA, Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 (in at. %), designed to suppress the formation of σ phase. A cast and then rolled plate of the alloy was processed into four conditions by annealing for 10 and 30 min at 1100 °C and by friction stir processing (FSP) at tool rotation rates of 150 and 400 revolutions per minute (RPM) to facilitate detailed examinations of variable initial grain structures. Neutron diffraction and electron microscopy were employed to characterize the microstructure and texture evolution. The initial materials had variable grain size but nearly 100% γ structure. Diffusionless strain induced γ→ε phase transformation took place under compression with higher rate initially and slower rate at the later stages of deformation, independent on the initial grain size. The transformation facilitated part of plastic strain accommodation and rapid strain hardening owing to a transformation-induced dynamic Hall-Petch-type barrier effect, increase in dislocation density, and texture. Here, the peak strength of nearly 2 GPa was achieved under compression using the structure created by double pass FSP (150 RPM followed by 150 RPM). Remarkably, the tensile elongation exhibited by the alloy was nearly 20% with fracture surfaces featuring a combination of ductile dimples and cleavage.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Single crystal yield criterion for chromium based on atomistic studies of isolated 1/2[111] screw dislocations

Using the recently developed Bond Order Potential for Cr, we investigate the mobility of isolated 1/2[111] screw dislocations under stress at 0 K. These studies provide the dependence of the critical resolved shear stress (i.e., the Peierls stress) on the orientation of the maximum resolved shear stress plane and on the shear stress perpendicular to the slip direction. Similar studies are made for loading in tension and compression to show that the onset of yielding in Cr single crystals can be described using a combination of the shear stresses parallel and perpendicular to the slip direction. Based on these results, we develop a single crystal yield criterion for Cr that includes all non-Schmid contributions to the Peierls stress. This criterion is used to predict the shape of the yield surface and compare it with the regular Tresca's hexagon arising from the Schmid law. For all directions of uniaxial load, the criterion is used to quantify the character and magnitude of the tension-compression asymmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-temperature nanoindentation creep studies on castable and sintered nanostructured low-activation ferritic-martensitic alloys

In this article, we present the creep characteristics of two reduced activation ferritic-martensitic steels of identical starting compositions formed by different fabrication routes: a nanostructured ferritic alloy commonly referred to as a castable nanostructured alloy (CNA) and a sintered nanostructured alloy (SNA) variant. Through a series of nanoindentation experiments spanning a temperature range of 25 °C to 650 °C, with a maximum load of 100 mN, we find creep behaviors in the cast and sintered materials to be remarkably similar. The creep stress exponent (n) for CNA and SNA were found to be in the range of 8–35 and the activation volume was ∼14–42b 3 , underscoring a dominance of dislocation-mediated mechanisms in both alloys. Notably, we observed a decline in the creep stress exponent with increasing temperature, attributable to the heightened influence of thermally activated dislocations. This phenomenon suggests a potential transition in the deformation mechanism towards a thermally activated dislocation climb process, significantly impacting the observed creep behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fracture behavior of irradiation induced nanocrystalline UO 2 studied by in-situ mechanical testing in transmission electron microscopy

Uranium Dioxide (UO 2 ) is widely used as a fuel in current light water reactors (LWRs). Upon accumulation of radiation damage, LWR UO 2 fuel pellets start to develop a different microstructure at the pellet periphery when fuel burnup exceeds 45–50 GWd/tHM. The resulting porous, nanocrystalline microstructure is one of the most prominent microstructural changes occurring in such fuel. Its fracture mechanisms, which causes fuel fine fragmentation, could impact safety limits when the cladding breaches. Direct measurements of these properties are challenging, therefore a surrogate obtained via ion irradiation can be used. In this study, multiple microcantilevers were fabricated by focused ion beam from both fresh UO 2 and UO 2 irradiated with 84 MeV Xe 26+ ions to a peak dose of 1357 displacements per atom (dpa). Further, the irradiation produced a pseudo high burnup structure approximately 2 µm below the surface. In-situ nano-mechanical bending tests were conducted to investigate the fracture behavior and the effect of the surrogate UO 2 high burnup structure on local fracture properties. Fresh UO 2 fuel was observed to fracture in transgranular mode without nucleation or movement of dislocations. However, the Xe-irradiated nanocrystalline microcantilevers fractured along the grain boundaries, with no influence from the pre-existing micro-cracks in the microcantilever. Fracture toughness for this type of surrogate high burnup UO 2 structure is reported for the first time in literature. Both the fracture stress and toughness show degradation for UO 2 as a result of Xe-irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Time–series Analysis of Volume Change at Brady Hot Springs, Nevada, USA using Geodetic Data from 2003 – 2018

Brady Hot Springs geothermal field has exhibited subsidence, as measured by interferometric synthetic aperture radar (InSAR). Previous studies have examined both the temporal evolution of the deformation from 2004 through 2016 and the spatial extent of the deformation, directly relating the observed subsidence to volumetric changes below the surface. We extend the modeling at Brady to analyze a data set of interferometric pairs spanning from the end of 2003 through 2018. We examine spatial and temporal trends in the observed deformation by time–series analysis of each of the 1656 cubic voxels in a parameterized elastic dislocation model to identify areas where the subsurface volume changes as a function of time. Joint time–series analysis of Global Positioning System and InSAR pairs confirm significant changes in rates of volume change during time intervals when well operations were varied. Here, the rate of subsidence increases with increased injection, consistent with the identification of thermal contraction of the rock matrix as the dominant driving mechanism. Conversely, the modeled volume increases when pumping ceases, suggesting thermal expansion of the rock matrix.

58 GEOSCIENCES↗
DOE OSTI2021

Nonlinear ultrasonic technique for the characterization of microstructure in additive materials

This study employs nonlinear ultrasonic techniques to track microstructural changes in additively manufactured metals. The second harmonic generation technique based on the transmission of Rayleigh surface waves is used to measure the acoustic nonlinearity parameter, β. Stainless steel specimens are made through three procedures: traditional wrought manufacturing, laser-powder bed fusion, and laser engineered net shaping. The β parameter is measured through successive steps of an annealing heat treatment intended to decrease dislocation density. Dislocation density is known to be sensitive to manufacturing variables. In agreement with fundamental material models for the dislocation-acoustic nonlinearity relationship in the second harmonic generation, β drops in each specimen throughout the heat treatment before recrystallization. Geometrically necessary dislocations (GNDs) are measured from electron back-scatter diffraction as a quantitative indicator of dislocations; average GND density and β are found to have a statistical correlation coefficient of 0.852 showing the sensitivity of β to dislocations in additively manufactured metals. Moreover, β shows an excellent correlation with hardness, which is a measure of the macroscopic effect of dislocations.

42 ENGINEERING↗
DOE OSTI2024

Dynamic Scaling Analysis of Accelerated Irradiation Testing on Additive Manufacturing Materials by Positron Annihilation

The timely applications of Additive Manufacturing (AM) materials in nuclear environments require accelerated irradiation tests, mainly ion irradiation to enable rapid prototyping. Low dose ion irradiation would cause sub-nanostructure changes by generation of lattice defects, vacancies, vacancy clusters and voids and void swelling caused by cellular dislocations. Positron Annihilation Lifetime (PAL), a novel technology, sensitive towards sub-nanostructure morphology with high accuracy (about 10-7 vacancy per atom), supported by Transition Electron Microscope (TEM) would be applied to identify the type and total size of the defects. The subsequent PAL measurements and TEM surface studies would be followed by PAL analysis that includes sophisticated trapping model. The PAS results would become an input to dynamic scaling analysis (that predicts radiation effects from low dose studies for high dose effects), which incorporate mean-field theory model. The final effect is an in-depth understanding of the microstructure evolution of AM materials under ion irradiation which can be extrapolated to the studies of neutron irradiation, since ion-irradiation takes less time and do not cause the irradiation hazard. The working hypothesis is that PAL technology, that have excellent sensitivity to low-defect concentration would help to identify ion-induced material damage on the atomic and nano-scale level, which then could be extrapolated to understand the neutron damage better.

accelerated irradiation testing↗
DOE OSTI2021

Polarization-induced 2D hole gases in pseudomorphic undoped GaN/AlN heterostructures on single-crystal AlN substrates

A high-conductivity two-dimensional (2D) hole gas is the enabler of wide-bandgap p-channel transistors. Compared to commonly used AlN template substrates with high dislocation densities, the recently available single-crystal AlN substrates are promising to boost the speed and power handling capability of p-channel transistors based on GaN/AlN 2D hole gases (2DHGs) thanks to the much lower dislocation densities and the absence of thermal boundary resistance. Using plasma-assisted molecular beam epitaxy, we report the observation of polarization-induced high-density 2DHGs in undoped pseudomorphic GaN/AlN heterostructures on the single-crystal AlN substrates with high structural quality and atomic steps on the surface. The high-density 2DHG persists down to cryogenic temperatures with a record high mobility exceeding 280 cm 2 /V s and a density of 2.2 × 10 13 /cm 2 at 10 K. These results shed light on aspects of improving 2D hole mobilities and indicate significant potential of GaN/AlN 2DHG grown on bulk AlN substrates for future high performance wide-bandgap p-channel transistors.

36 MATERIALS SCIENCE↗