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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.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural anisotropy in Sb thin films

Sb thin films have attracted wide interest due to their tunable band structure, topological phases, high electron mobility, and thermoelectric properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by molecular beam epitaxy. We find a novel anisotropic directional dependence on their structural, morphological, and electronic properties. The origin of the anisotropic features is elucidated using first-principles density functional theory (DFT) calculations. The growth regime of crystalline and amorphous Sb thin films was determined by mapping the surface reconstruction phase diagram of the GaSb(001) surface under Sb 2 flux, with confirmation of structural characterizations. Crystalline Sb thin films show a rhombohedral crystal structure along the rhombohedral (211) surface orientation parallel to the cubic (001) surface orientation of the GaSb substrate. At this coherent interface, Sb atoms are aligned with the GaSb lattice along the [1̄10] crystallographic direction but are not aligned well along the [110] crystallographic direction, which results in anisotropic features in reflection of high-energy electron diffraction patterns, misfit dislocation formation, surface morphology, and transport properties. Our DFT calculations show that the preferential orientation of the rhombohedral Sb (211) plane may originate from the GaSb surface, where Sb atoms align with the Ga and Sb atoms on the reconstructed surface. The formation energy calculations confirm the stability of the experimentally observed structures. Our results provide optimal film growth conditions for further studies of novel properties of Bi 1-x Sb x thin films with similar lattice parameters and an identical crystal structure, as well as functional heterostructures of them with III–V semiconductor layers along the (001) surface orientation, supported by a theoretical understanding of the anisotropic film orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic-scale identification of defects in alite

Crystallographic defects play a crucial role in cement hydration, with initial dissolution being dominated by the formation of etch pits that rely on the intersection of defects on surfaces. However, the defects present in cement particles have remained a mystery due to the lack of detailed direct observation at the atomic scale. In this study, we used scanning transmission electron microscopy to unravel the defects in alite particles at the single-atom level. Our observations identified different types of defects, including vacancies, doping, dislocations, rough surfaces, and grain boundaries. Atomic ordering in the alite crystal was further examined based on our single-atom recognition method. Our findings indicate that defects in cement particles may serve as reactive sites during the early hydration stage, facilitating the initial dissolution and providing nucleation sites for hydration products. Finally, this work provides insights into cement defect formation at the single-atom level and offers new opportunities in tuning the hydration process through defect engineering of cement particles.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coalescence of GaP on V-Groove Si

With an increase of control over crystalline defects, metallorganic vapor phase epitaxy (MOVPE)-grown III-V-on-Si multijunction solar cells have seen rapid increases in efficiency in recent years, pointing to a promising path to lower cost III-V solar cells. However, the cost of chemo-mechanical polishing the Si wafers to prepare them for epitaxy is high. The use of V-groove nanopatterns enables similar defect reduction to that achieved on planar wafers, but the nanopatterns can be fabricated with a low-cost process. While V-grooves offer advantages over planar Si, they add complexity to the growth process. In particular, coalescence can cause the formation of threading dislocations, and the highly-directional growth conditions required for coalescence are unusual for MOVPE. We have studied the coalescence of GaP films nucleated directly on V-groove Si by MOVPE. We observed that for optimized growth conditions (V/III=5,000 and T=800 C) two growth modes were possible, and the resulting morphology depended on the exact geometry of the SiNx cap used to cover the (0 0 1)-oriented Si at the tops of the grooves. For caps with a width >100 nm, noncoalescing, nano ridge-like growth terminating in f1 1 1g facets was observed. For narrower caps, coalescence with an RMS roughness of 0.2 nm as measured by atomic force microscopy was observed. We will discuss mechanisms responsible for this phenomenon, including the role of Si from the substrate surface. The dislocation dynamics of this system were studied with electron channeling contrast imaging (ECCI) and transmission electron microscopy (TEM). We find that V-grooves do not block dislocation glide; ECCI measurements show misfit dislocations greater than 10 micrometers long observed to continue perpendicularly across neighboring V-grooves. In addition, all threading dislocations appear to lie on f1 1 1g planes, consistent with the GaP relaxing via glided-in glissile dislocations. The dislocation dynamics and morphological evolution of the coalescence of GaP on Si, possible mechanisms behind the observed phenomenons, and further dislocation mitigation strategies for these materials will be presented.

dislocation dynamics↗
DOE OSTI2025

Synthesis and characterization of electron beam irradiation-induced damage in polycrystalline metal thin films

High-energy physics research, industrial sterilizing, and material processing depend extensively on electron beam accelerators. Exit windows are crucial components of such electron accelerator systems, maintaining vacuum integrity inside the machine while providing mechanical strength, thermal stability, and radiation resistance at the beam-target interface. In this study, thin metallic films of Ni, Ti, Cr, and V were explored for use in electron beam exit windows, and their properties were compared with the properties of their bulk counterparts. Simulation results of metal foils predicted Ti to exhibit less beam power dissipation compared to Ni. However, Ni possesses superior mechanical and structural properties compared to Ti. The performance of these films under electron beam irradiation was examined by depositing thin layers of these films on silicon and metallic substrates using magnetron sputtering and exposing them to e-beam irradiation in a controlled setup. The deposited films were subjected to a dose of approximately 66 kGy at a beam energy of 10 MeV and characterized prior to and postexposure to the beam using field emission scanning electron microscopy, atomic force microscopy, x-ray diffraction (XRD), and nanoindentation. Particular emphasis was given to characteristics like the grain structure, surface morphology, dislocation density, and hardness. XRD patterns revealed irradiation-induced changes in peak intensities, while the crystallinity remained largely unchanged. Nanoindentation results showed that the pristine and irradiated Ti and Ni films were twice as hard when compared to bulk Ti and Ni samples, regardless of the substrate type used (Si or bulk Ti, or Ni). These results emphasize the superior mechanical properties of thin metal films compared to their bulk counterparts. In conclusion, this study advances the optimization of thin film materials for robust and efficient e-beam applications, ensuring improved durability and operational reliability.

AFM↗
NASA NTRS1992

Surface morphology of molecular-beam epitaxially grown Si(1-x)Ge(x) layers on (100) and (110) Si

The surface morphology and dislocation structure of Si(1-x)Ge(x) layers grown on (100) and (110) Si substrates have been investigated using atomic force microscopy, and scanning and transmission electron microscopy. The layers, which have up to a 1.2 percent lattice mismatch with the substrates, were grown by molecular-beam epitaxy at 550 C at thicknesses above those required for the introduction of dislocations. Si(1-x)Ge(x) layers grown on (100) show a crosshatch morphology which is correlated to the underlying misfit dislocation network. Annealing greatly enhances the surface roughness producing a partial islanding growing on the preexisting crosshatch morphology. On the (110) substrates no annealing is necessary to produce a roughened surface. The roughened surface morphology is analyzed as a strain-reducing growth mode which enables partial relaxation of the near-surface atomic planes.

Pike, W. T.↗
NASA NTRS2001

Homoepitaxial "Web Growth" of SiC to Terminate C-Axis Screw Dislocations and Enlarge Step-Free Surfaces

Homoepitaxial CVD growth of thin lateral cantilevers emanating from the edges of mesa patterns dry-etched into on-axis commercial 4H-SiC substrates prior to growth is reported. Cantilevers on the order of a micrometer thick extending tens of micrometers from the edge of a mesa have been grown. The termination of vertically propagating screw dislocations, including a micropipe, that are overgrown by the cantilevers has been demonstrated, in large part because the crystal structure of the cantilevers is established laterally from the mesa sidewalls. This technique could help reduce performance-degrading dislocations in SiC electrical devices.

Neudeck, Philip G.↗
DOE OSTI2021

Dissociated prismatic loop punching by bubble growth in FCC metals

Abstract Materials performance can be significantly degraded due to bubble generation. In this work, the bubble growth process is elaborated in Cu by atomistic modeling to bridge the gap of experimental observations. Upon continuous He implantation, bubble growth is accommodated first by nucleation of dislocation network from bubble surface, then formation of dissociated prismatic dislocation loop (DPDL), and final DPDL emission in $$\langle 110\rangle$$ ⟨ 110 ⟩ directions. As the DPDL is found capable of collecting He atoms, this process is likely to assist the formation of self-organized bubble superlattice, which has been reported from experiments. Moreover, the pressurized bubble in solid state manifests the shape of an imperfect octahedron, built by Cu $$\{111\}$$ { 111 } surfaces, consistent with experiments. These atomistic details integrating experimental work fill the gap of mechanistic understanding of athermal bubble growth in Cu. Importantly, by associating with nanoindentation testings, DPDL punching by bubble growth arguably applies to various FCC (face-centered cubic) metals such as Au, Ag, Ni, and Al.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure

As circuitry approaches single nanometer length scales, it has become important to predict the stability of single nanometer-sized metals. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if dislocations can form and be sustained at single nanometer dimensions. Here, we report the formation of dislocations within individual 3.9 nm Au nanocrystals under nonhydrostatic pressure in a diamond anvil cell. We used a combination of x-ray diffraction, optical absorbance spectroscopy, and molecular dynamics simulation to characterize the defects that are formed, which were found to be surface-nucleated partial dislocations. These results indicate that dislocations are still active at single nanometer length scales and can lead to permanent plasticity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗
DOE OSTI2025

Anomalous entropy-driven kinetics of dislocation nucleation

The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a series of large-scale molecular dynamics simulations that shows that one such type of reactions, the nucleation of dislocation at free surfaces, exhibit unconventional kinetics, including unexpectedly large nucleation rates under compression, very strong entropic stabilization under tension, as well as strong non-Arrhenius behavior. These unusual kinetics are quantitatively rationalized using a variational transition state theory approach coupled with an efficient numerical scheme for the estimation of vibrational entropy changes. These results highlight the need for a variational treatment of the kinetics to quantitatively capture dislocation reaction kinetics, especially at low-to-moderate strains where large deformations are required to activate reactions. These observations suggest possible explanations to previously observed unconventional deformation kinetics in both molecular dynamics simulations and experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗
DOE OSTI2020

Obtain3D_open

This computer code uses the concept of the parallax to compute the x, y and z coordinates of points found using transmission electron microscopy (TEM), or any transmission imaging technique, using two images, each taken at a different perspective of the region containing the points. Points correspond, but are not limited, to the center of cavities or precipitates, positions of irradiation black dot damage, positions along a dislocation line, or positions along where an interface meets a free surface. Features can include dislocations, interfaces, cavities, precipitates, inclusions etc. The x, y and z coordinates of the points are output in a text file. The code also allows the user to visualize the features containing the points in three dimensions.

Eftink, Benjamin↗