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At least 37 records · Page 2

Steps in Solution Growth: Revised Gibbs-Thomson Law, Turbulence and Morphological Stability

Two groups of new phenomena revealed by AFM and high resolution optical interferometry on crystal faces growing from solutions will be discussed. 1. Spacing between strongly polygonized spiral steps with low less than 10(exp -2) kink density on lysozyme and K- biphtalate do not follow the Burton-cabrera-Frank theory. The critical length of the yet immobile first Short step segment adjacent to a pinning defect (dislocation, stacking fault) is many times longer than that following from the step free energy. The low-kink density steps are typical of many growth conditions and materials, including low temperature gas phase epitaxy and MBE. 2. The step bunching pattern on the approx. 1 cm long { 110) KDP face growing from the turbulent solution flow (Re (triple bonds) 10(exp 4), solution flow rate approx. 1 m/s) suggests that the step bunch height does not increase infinitely as the bunch path on the crystal face rises, as is usually observed on large KDP crystals. The mechanism controlling the maximal bunch width and height is based on the drag of the solution depleted by the step bunch down thc solution stream. It includes splitting, coagulation and interlacing of bunches

Chernov, A. A.

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE

Impact of threading dislocations on the V-defect assisted lateral carrier injection and recombination in InGaN quantum well LEDs

The nonuniform hole distribution between InGaN quantum wells (QWs) of light emitting diodes (LEDs) has a negative impact on LED efficiency. The uniformity can be increased by using lateral hole injection through sidewalls of V-defects, which form at threading dislocations. However, the inherent coupling between the V-defects and dislocations might affect efficiency of the hole injection and nonradiative recombination. In this work, we have tested the possible impact of the dislocations on the injection and recombination by means of scanning near-field electroluminescence and photoluminescence spectroscopy on single green-emitting InGaN QW LEDs containing large (∼0.5 μm) V-defects. The measurements have not provided any evidence of a lower hole injection efficiency or enhanced nonradiative recombination at the dislocations located at the V-defect facets or their apexes. This shows that large V-defects are excellent volumetric injectors for long wavelength InGaN LEDs. Furthermore, it was established that V-defects are preferential hole injectors even in single quantum well devices. Compared to vertical injection, the V-defect injection allows lowering the operating voltage, which should contribute to an enhanced wall plug efficiency.

42 ENGINEERING

Wear and Neutron Shielding Resilience of Titanium-Hexagonal Boron Nitride Coatings Against Extreme Lunar Radiation and Thermal Cycles

Ti6Al4V and Al6061 are aerospace alloys used in lunar structural components and rovers owing to their high specific strength. However, they deteriorate rapidly when subjected to demanding conditions of the lunar environment, such as extreme thermal cycles, solar particle radiation, and abrasive regolith. Cryo-milled powders were employed to deposit hBN-reinforced protective titanium coatings through plasma spray (atmospheric APS and vacuum-VPS) with 2 and 10 vol% of hBN on Ti6Al4V and Al6061 substrates. These coatings were evaluated for durability under extreme lunar-like conditions, including thermal cycling, electron radiation, and synergistic (electron radiation-thermal cycle) exposure. The coatings exhibited radiation-induced hardening, resulting in a substantial increase in their microhardness ~20–40% compared to virgin condition. Bright-field transmission electron microscopy (TEM) analysis reveals the presence of high dislocation densities, black dot defects, and dislocation clusters, providing evidence of the severe impact of synergistic environmental stresses. Ball-on-disk tribological tests were conducted in the presence of JSC-1 A lunar regolith simulant to evaluate the wear performance of coatings. Compared to conventional Ti6Al4V substrate, 50%, 90%, and 70% reductions in wear volume were observed in the Ti/2 vol% hBN coatings in thermal-only, radiation-only, and synergistic environments. Neutron shielding tests indicate that the synergistic coatings offer higher neutron shielding performance by up to 28% compared to virgin coatings, attributed to improved neutron capture by 10B isotopes. Upon a comprehensive assessment and ranking of multiple coatings under varying conditions, the VPS Ti/2 vol% hBN coating emerges as the top choice for protection against extreme radiation and thermal cycles for future lunar explorations.

Boron nitride

Coupled cluster and dislocation dynamics modeling of microstructure evolution in irradiated materials

We develop here a coupled cluster and dislocation dynamics framework to study the microstructure evolution of irradiated materials. The framework not only accounts for the three dimensional diffusion of radiation-generated clusters, but also their interaction with dislocation networks and the resultant climb motion of discrete dislocations within finite crystals. The framework is solved with a superposition solution scheme, and is applied to investigate the evolution of the irradiation-induced dislocation loops in zirconium (Zr), considering the effects of various bias factors including the diffusion anisotropy difference (DAD) of interstitials and interstitial clusters, the dislocation bias of defects to discrete dislocation segments, and the production bias of defects from the radiation cascade. We find that the DAD is the most critical factor influencing the kinetics of the loop evolution in Zr, while the recombination/interaction of mobile defects can induce a strong spatial dependence of the loop evolution together with the DAD. Here, the method is also adopted to study the evolution of interstitial $\langle$a$\rangle$ and vacancy $\langle$c$\rangle$ dislocation loop ensembles consistent with the microstructure observed during irradiation-induced growth of Zr. Our findings not only reveal the spatial dependence of the size and ellipticity of the dislocation loops, but also suggest a limit on the anisotropy factor of interstitials to reproduce the co-growth of $\langle$a$\rangle$ and $\langle$c$\rangle$ loops in zirconium, in good agreement with experimental observations and other simulation results.

Bias factors

Exploring the relationship between deposition method, microstructure, and performance of Nb/Si-based superconducting coplanar waveguide resonators

Superconducting quantum circuits (SQC) are one of the most promising hardware platforms for quantum computing, yet their performance is currently limited by the presence of various structural defects inside the circuit's structure. Despite impressive progress in the past decade, a precise understanding of the origin of these defects from various fabrication processes and their impact on coherence is still lacking. Here, in this study, we performed a comprehensive investigation on the microstructure, superconductivity, and resonator quality factor of Nb films deposited by high-power impulse magnetron sputtering (HiPIMS) and direct current (DC) magnetron sputtering. A suite of characterization techniques, including electron microscopy with spectroscopy, secondary ion mass spectrometry, magneto-optical microscopy, and pump-probe reflectivity spectroscopy is used. We reveal that niobium (Nb) resonators fabricated using HiPIMS exhibit a smaller average grain size, thicker surface oxide with larger thickness variations (rougher surface), and a thicker amorphous Nb/Si interface layer compared to samples deposited by DC sputtering. We identified that the amorphous Nb oxides (mainly located at the Nb surface and along the grain boundaries) and Nb-Si amorphous layers (at the Nb/Si interface) are major and potential sources of two-level system (TLS), while off-stochiometric oxides and suboxides of Nb close to the surface, crystalline defects (i.e., dislocations at grain boundary, point defects introduced during deposition) are main contributors of non-TLS sources. Our findings clarify the relationship between different defects and coherence loss mechanisms, highlighting the importance of material microstructure control on performance optimization in SQC.

36 MATERIALS SCIENCE

In situ study on radiation response of tungsten manufactured by laser powder bed fusion

Tungsten (W) produced by laser powder bed fusion (LPBF) was examined by in situ Krypton (Kr) ion irradiation at 400 °C up to 2.52 displacements per atom (dpa) to investigate its radiation response. Dislocation loops with identical Burgers vectors form aligned raft structures, inducing significant grain misorientation accumulation. Defect saturation was observed beyond 0.36 dpa, marked by constant loop density and raft spacing. WO 3 nanoparticles are found in the as-printed matrix and served as efficient defect sinks. Dislocation loops were absorbed at the W/WO 3 interface, facilitating defect annihilation and suppressing defect accumulation. In conclusion, these findings highlight the role of LPBF microstructure and oxide interfaces in mediating radiation-induced defect evolution, offering insights for designing radiation tolerant W-based materials.

Defect sink

Deformation and fracture of single-crystal and sintered polycrystalline silicon carbide produced by cavitation

An investigation was conducted to examine the deformation and fracture behavior of single-crystal and sintered polycrystalline SiC surfaces exposed to cavitation. Cavitation erosion experiments were conducted in distilled water at 25 C by using a magnetostrictive oscillator in close proximity (1 mm) to the surface of SiC. The horn frequency was 20 kHz, and the double amplitude of the vibrating disk was 50 microns. The results of the investigation indicate that the SiC (0001) surface could be deformed in a plastic manner during cavitation. Dislocation etch pits were formed when the surface was chemically etched. The number of defects, including dislocations in SiC (0001) surface, increased with increasing exposure time to cavitation. The presence of intrinsic defects such as voids in the surficial layers of the sintered polycrystalline SiC determined the zones at which fractured grains and fracture pits (pores) were generated. Single-crystal SiC had superior erosion resistance to that of sintered polycrystalline SiC.

Miyoshi, Kazuhisa

Deformation and fracture of single-crystal and sintered polycrystalline silicon carbide produced by cavitation

An investigation was conducted to examine the deformation and fracture behavior of single-crystal and sintered polycrystalline SiC surfaces exposed to cavitation. Cavitation erosion experiments were conducted in distilled water at 25 C by using a magnetostrictive oscillator in close proximity (1 mm) to the surface of SiC. The horn frequency was 20 kHz, and the double amplitude of the vibrating disk was 50 microns. The results of the investigation indicate that the SiC (0001) surface could be deformed in a plastic manner during cavitation. Dislocation etch pits were formed when the surface was chemically etched. The number of defects, including dislocations in the SiC (0001) surface, increased with increasing exposure time to cavitation. The presence of intrinsic defects such as voids in the surficial layers of the sintered polycrystalline SiC determined the zones at which fractured grains and fracture pits (pores) were generated. Single-crystal SiC had superior erosion resistance to that of sintered polycrystalline SiC.

Miyoshi, Kazuhisa

Defect engineering in nickel via electrodeposition following low temperature annealing

Electrodeposited nickel coatings are characterized by high densities of crystalline defects including dislocations, growth twins, and hydrogen bubbles/voids, arising from the non-equilibrium nature of deposition. While these metastable features influence as-deposited properties, their evolution under low temperature annealing remains unexplored. Here, in this study, we demonstrate that low temperature annealing (200 °C) induces significant microstructural rearrangement without grain growth, enabling defect engineering through thermally assisted dislocation motion and twin boundary migration. Notably, we observe faceted twin boundaries and dislocation organization into extended networks, which have been rarely reported under such annealing conditions. These transformations are attributed to hydrogen-assisted defect mobility, facilitated by the release or redistribution of hydrogen trapped during deposition. These structural transformations correlate with a significant enhancement in mechanical properties, including a twofold increase in yield strength and improved ductility. Our findings highlight the role of trapped hydrogen in mediating low-temperature defect mobility and twin boundary evolution, offering a unique pathway for microstructural tuning of metallic coatings through controlled annealing.

36 - MATERIALS SCIENCE

Towards a multiscale approach for understanding irradiation induced swelling and creep in 316 stainless steels - A coupled cluster dynamics and crystal plasticity approach

Structural materials undergo mechanical degradation, in part due to irradiation-induced swelling and creep, under nuclear reactor conditions. While swelling results from the migration and clustering of irradiation-induced atomic-scale mobile defects, the interaction of mesoscale dislocations with these defects causes creep deformation. A coupled crystal plasticity (CP) and mean-field cluster dynamics (CD) approach is presented to investigate the effect of irradiation on the long-term mechanical behavior of 316 stainless steel, which are under consideration for use in nuclear reactors. The temporal evolution of Frenkel pairs and extended defect population, under a chosen irradiation flux and temperature, is predicted using the CD model. The impact of the irradiation defects on the stress state, and the resulting dislocation-mediated inelastic deformation, is modeled concurrently with the CP model. The inelastic deformation is irradiation flux dependent, and early-stage defect evolution determines the later-stage mechanical behavior in 316 stainless steel.

36 - MATERIALS SCIENCE

Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors

Multi-material, multi-layered systems such as AlGaN/GaN high electron mobility transistors (HEMTs) contain residual mechanical stresses that arise from sharp contrasts in device geometry and materials parameters. These stresses, which can be either tensile or compressive, are difficult to detect and eliminate because of their highly localized nature. We propose that their high-stored internal energy makes potential sites for defect nucleation sites under radiation, particularly if their locations coincide with the electrically sensitive regions of a transistor. In this study, we validate this hypothesis with molecular dynamic simulation and experiments exposing both pristine and annealed HEMTS to 2.8 MeV Au +3 irradiation. Our unique annealing process uses mechanical momentum of electrons, also known as the electron wind force (EWF) to mitigate the residual stress at room temperature. High-resolution transmission electron microscopy and cathodoluminescence spectra reveal the reduction of point defects and dislocations near the two-dimensional electron gas region of EWF-treated devices compared to pristine devices. The EWF-treated HEMTs showed relatively higher resilience with approximately 10% less degradation of drain saturation current and ON-resistance and 5% less degradation of peak transconductance. Both mobility and carrier concentration of the EWF-treated devices were less impacted compared to the pristine devices. Our results suggest that the lower density of nanoscale stress localization contributed to the improved radiation tolerance of the EWF-treated devices. Intriguingly, the EWF is found to modulate the defect distribution by moving the defects to electrically less sensitive regions in the form of dislocation networks, which act as sinks for the radiation induced defects and this assisted faster dynamic annealing.

AlGaN/GaN HEMTs

Silicon Carbide Growth

Andrew Trunek has focused on supporting the Sic team through the growth of Sic crystals, making observations and conducting research that meets the collective needs and requirements of the team while fulfilling program commitments. Cancellation of the Ultra Efficient Engine Technology (UEET) program has had a significant negative impact on resources and research goals. This report highlights advancements and achievements made with this cooperative agreement over the past year. NASA Glenn Research Center (GRC) continues to make advances in silicon carbide (SiC) research during the past year. Step free surfaces were used as substrates for the deposition of GaN epilayers that yielded very low dislocation densities. Defect free 3C- SiC was successfully nucleated on step free mesas and test diodes were fabricated. Web growth techniques were used to increase the usable surface area of dislocation free SiC by approximately equal to 40%. The greatest advancement has been attained on stepped surfaces of SiC. A metrology standard was developed using high temperature etching techniques titled "Nanometer Step Height Standard". This development culminated in being recognized for a 2004 R&D100 award and the process to produce the steps received a NASA Space Act award.

Source record

Extending Interfaces in 3D to Achieve Superior Nanoscale Strength in Ti/Nb Nanolaminates

Tuning the atomic-level structure of nanolaminates enables high strength, increased deformability, and the ability to absorb and mitigate damage due to varied crystalline defects, including dislocations. Here, we present the enhanced strength of Ti/Nb nanolaminates containing thick 3D interfaces (3DIs), relative to their chemically abrupt 2D counterparts. We examine the effects of crystallographic alignment and compositional gradients on mechanical behavior via experiments and phase-field-dislocation dynamics (PFDD) modeling. Mechanical testing reveals that nanolaminates containing thicker 3DIs demonstrate a 28% hardness enhancement compared with sharp-interface nanolaminates. PFDD modeling shows that the critical resolved shear stress (CRSS) increases with the 3DI thickness. Gradual compositional transitions in 3DIs were confirmed via scanning transmission electron microscopy and high-resolution transmission electron microscopy, showing sharp crystallographic transitions and a heightened interface topography. The findings establish a positive function between the 3DI thickness and mechanical robustness for hexagonal-closest-packed-containing composites, emphasizing the role of defect–interface interactions in tailoring the mechanical performance and providing a foundation for future interfacial engineering.

36 MATERIALS SCIENCE

Radiation damage effects in beryllium for next generation neutrino beam targetry (Final Technical Report)

Current and future high-power accelerators put severe requirements on materials used for target and beam windows and target facilities have been recognized as a critical challenge in development of future particle accelerators. In accelerators, window and target materials are exposed to extreme conditions, which include bombardment with very high energy protons (1- 100 GeV) and thermomechanical shock waves. Radiation can cause direct damage in the material, and it leads to production of transmutation products (especially helium), both phenomena having a potential adverse effect on the stability and durability of the target/window material. At high enough temperatures, He can aggregate to form gas bubbles, which in turn cause significant dimensional changes (swelling), enable easy crack propagation, and eventually cause failure by fracture. On the other hand, if the temperature is too low, radiation damage accumulates in the form of internal defects (e.g., dislocations), leading to hardening and a decreased ductility of the material. In this project, we will focus on beryllium since it is considered to be one of the candidate materials for beam windows and targets in the next-generation proton accelerators, e.g., the Long Baseline Neutrino Facility (LBNF). Radiation effects in Be have been studied in the context of nuclear fusion reactor applications. However, key differences exist between reactor and accelerator conditions, including neutron vs. proton irradiation, continuous vs. pulsed beam flux, much higher energies of bombarding particles in accelerators, and higher operating temperatures for typical reactors. For example, the impact of beam pulsing on the radiation damage and the He bubble kinetics is largely unknown. While results obtained on Be from fusion research might not be directly transferrable to understanding target materials, there is an opportunity to bring state-of-the-art tools from materials research in nuclear reactors to aid design of target and beam window materials in high-power accelerators. To this end, the overarching goal of this project are to develop an experimentally-validated computational framework capable of predicting radiation damage evolution in beryllium relevant to beam window and target conditions, focusing on He bubble formation and growth as a function of irradiation temperature. Our model will be based on the cluster dynamics formalism, where size distribution of defects and He bubbles is simulated as a function of time, temperature, and radiation dose. Parameters for the model will be taken from published experiments and from high-fidelity atomistic simulations proposed in this project. In addition, we will carry out a series of targeted ex-situ and in-situ dual-beam experiments using low-energy protons to provide critical data for validation of the model on the effects of radiation on He clustering, He bubble distribution, and dislocation loop density/size in proton irradiated Be.

36 MATERIALS SCIENCE

Complexions at the iron-magnetite interface

Synthesizing distinct phases and controlling crystalline defects are key concepts in materials design. These approaches are often decoupled, with the former grounded in equilibrium thermodynamics and the latter in nonequilibrium kinetics. By unifying them through defect phase diagrams, we can apply phase equilibrium models to thermodynamically evaluate defects—including dislocations, grain boundaries, and phase boundaries—establishing a theoretical framework linking material imperfections to properties. Using scanning transmission electron microscopy (STEM) with differential phase contrast (DPC) imaging, we achieve the simultaneous imaging of heavy Fe and light O atoms, precisely mapping the atomic structure and chemical composition at the iron-magnetite (Fe/Fe 3 O 4 ) interface. We identify a well-ordered two-layer interface-stabilized phase state (referred to as complexion) at the Fe[001]/Fe 3 O 4 [001] interface. Using density-functional theory (DFT), we explain the observed complexion and map out various interface-stabilized phases as a function of the O chemical potential. The formation of complexions increases interface adhesion by 20% and alters charge transfer between adjacent materials, impacting transport properties. Our findings highlight the potential of tunable defect-stabilized phase states as a degree of freedom in materials design, enabling optimized corrosion protection, catalysis, and redox-driven phase transitions, with applications in materials sustainability, efficient energy conversion, and green steel production.

36 MATERIALS SCIENCE

High purith low defect FZ silicon

The most common intrinsic defects in dislocation-free float zone (FZ) silicon crystals are the A- and B-type swirl defects. The mechanisms of their formation and annihilation have been extensively studied. Another type of defect in dislocation-free FZ crystals is referred to as a D-type defect. Concentrations of these defects can be minimized by optimizing the growth conditions, and the residual swirls can be reduced by the post-growth extrinsic gettering process. Czochralski (Cz) silicon wafers are known to exhibit higher resistance to slip and warpage due to thermal stress than do FZ wafers. The Cz crystals containing dislocations are more resistant to dislocation movement than dislocated FZ crystals because of the locking of dislocations by oxygen atoms present in the Cz crystals. Recently a transverse magnetic field was applied during the FZ growth of extrinsic silicon. Resultant flow patterns, as revealed by striation etching and spreading resistance in Ga-doped silicon crystals, indicate strong effects of the transverse magnetic field on the circulation within the melt. At fields of 5500 gauss, the fluid flow in the melt volume is so altered as to affect the morphology of the growing crystal.

Kimura, H.