Search NASA⌕ Search

SEARCH · Search NASA

Results for “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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Atomic-scale Modeling of the Structure and Dynamics of Dislocations in Complex Alloys at High Temperatures

We report on the progress made during the first year of the project. Most of the progress at this point has been on the theoretical and computational side. Here are the highlights: (1) A new code, tailored for high-end desktop computing, now combines modern Accelerated Dynamics (AD) with the well-tested Embedded Atom Method (EAM); (2) The new Accelerated Dynamics allows the study of relatively slow, thermally-activated processes, such as diffusion, which are much too slow for traditional Molecular Dynamics; (3) We have benchmarked the new AD code on a rather simple and well-known process: vacancy diffusion in copper; and (4) We have begun application of the AD code to the diffusion of vacancies in ordered intermetallics.

Daw, Murray S.↗
NASA NTRS2001

Effects of dislocations in Stranski-Krastanow quantum dots

The interrelations between structural and optical properties in Strasnki-Krastanow (S-K) quantum dots are examined trough different experiments that explore III-V quantum dots (QD) formation.

nanotechnology ordered structure photoiluminescenc↗
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 OSTI2025

Phase-field modeling of radiation-induced composition redistribution: An application to additively manufactured austenitic Fe–Cr–Ni

Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their mechanical behavior and corrosion resistance. Additively manufactured alloys proposed for future nuclear applications are expected to demonstrate a distinct response to irradiation owing to their unique microstructure with as-solidified dislocation density and chemical microsegregation. To capture the composition redistribution in such systems, we develop a mesoscale model with coupled evolution of atomic and point defect components in the presence of dislocation density, dislocation heterogeneity, and thermodynamic interactions at the GB. The model is parameterized for an FCC Fe–Cr–Ni alloy as a representative system for austenitic stainless steels, and simulations are performed in 1D and 2D as a function of irradiation temperature, dose, dislocation density, and grain size. Radiation-induced segregation (RIS) characterized by Cr depletion and Ni enrichment is predicted at both the GB and the dislocation cell wall, with RIS being lower in magnitude but wider at the cell wall. Strongly biased absorption of self-interstitials by dislocations is found to suppress Ni enrichment but slightly enhance Cr depletion under certain conditions. Thermodynamic segregation at the GB is predicted to be narrower and opposite in sign to RIS for both Cr and Ni. Importantly, non-monotonic segregation is found to occur when both thermodynamic and RIS mechanisms are considered, providing a novel physical interpretation of experimental observations. The model is expected to serve as a key tool in accelerated qualification of irradiated materials.

additively manufactured microstructure↗
DOE OSTI2025

Anomalous thermal transport in Eshelby twisted van der Waals nanowires

Dislocations in van der Waals (vdW) layered nanomaterials induce strain and structural changes that substantially impact thermal transport. Understanding these effects could enable the manipulation of dislocations for improved thermoelectric and optoelectronic applications, but experimental insights remain limited. Here, in this study, we use synthetic Eshelby twisted vdW GeS nanowires (NWs) with single screw dislocations as a model system to explore the interplay between dislocation-induced structural modifications and lattice thermal conductivity. Our measurements reveal a monoclinic structure stabilized by the dislocation, leading to a substantial drop in thermal conductivity for larger-diameter NWs (70% at room temperature), supported by first-principles calculations. Interestingly, we also find an anomalous enhancement of thermal conductivity with decreasing diameter in twisted NWs, contrary to typical trends in non-twisted GeS NWs. This is attributed to increased conductivity near the NW cores due to compressive strain around the central dislocations, and aligns with a density-functional-theory-informed core–shell model. Our results highlight the critical role of dislocations in thermal conduction, providing fundamental insights for defect and strain engineering in advanced thermal applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

DiscoFluxM version 1.x

DiscoFluxM is software for modeling the deformation behavior of crystalline materials within the third-party finite-element based software, MOOSE. The software enables full-field crystal plasticity finite element simulations of deformation processes of metals and other crystalline materials. DiscoFluxM is an implementation of the DiscoFlux theoretical and algorithmic framework for coupling single-crystal plasticity with dislocation transport. The continuum mesoscale modeling framework is founded upon a nonlocal dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with an otherwise spatially-local single-crystal model employing nonlinear thermoelasticity and crystallographic plasticity. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations.

Luscher, Darby↗
NASA NTRS1989

The effect of hydrogen on the deformation behavior of a single crystal nickel-base superalloy

The effect of hydrogen on the tensile deformation behavior of PWA 1480 is presented. Tensile tests were interrupted at different plastic strain levels to observe the development of the dislocation structure. Transmission electron microscopy (TEM) foils were cut perpendicular to the tensile axis to allow the deformation of both phases to be simultaneously observed as well as parallel to zone axes (III) to show the superdislocations on their slip planes. Similar to other nickel-base superalloys, hydrogen was detrimental to the room temperature tensile properties of PWA 1480. There was little effect on strength, however the material was severely embrittled. Even without hydrogen, the elongation-to-failure was only approximately 3 percent. The tensile fracture surface was made up primarily of ductile voids with regions of cleavage fracture. These cleavage facets are the eutectic (gamma') in the microstructure. It was shown by quantitative fractography that hydrogen embrittles the eutectic (gamma') and causes the crack path to seek out and fracture through the eutectic (gamma'). There was two to three times the amount of cleavage on the fracture surface of the hydrogen-charged samples than on the surface of the uncharged samples. The effect of hydrogen can also be seen in the dislocation structure. There is a marked tendency for dislocation trapping in the gamma matrix with and without hydrogen at all plastic strain levels. Without hydrogen there is a high dislocation density in the gamma matrix leading to strain exhaustion in this region and failure through the matrix. The dislocation structure at failure with hydrogen is slightly different. The TEM foils cut parallel to zone axes (III) showed dislocations wrapping around gamma precipitates. Zone axes (001) foils show that there is a lower dislocation density in the gamma matrix which can be linked to the effects of hydrogen on the fracture behavior. The primary activity in the gamma precipitates is in the form of superlattice intrinsic stacking faults (SISFs). These faults have also been reported in other ordered alloys and superalloys.

Walston, W. S.↗
NASA NTRS1966

Concave-convex growth spirals.

The simple model for introduction of a screw dislocation into a crystal leaves a step in those surfaces of the crystal that intersect the axis of the screw dislocation such that the Burgers vector has a finite component perpendicular to the surfaces. When two parallel surfaces of a crystal intersect the same screw dislocation, the resultant step, on opposite sides of the crystal, face in opposite directions. Consequently, when two such surfaces grow by accretion of the molecules at the steps, the steps wind themselves into spirals that appear to have opposite senses of rotation when viewed along the axis of the screw dislocation. Furthermore, the growth structure that results is a plano convex cone or pyramid centered on the screw dislocation. When growth occurs simultaneously on both sides of a crystal, a doubly convex structure will develop under the control of a singe screw dislocation.

Crystal growth↗