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DOE OSTI2024

Structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit

The microstructural evolution at and near preexisting grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for atomistic modeling of high-dose irradiation in bulk materials to probe the athermal limit of saturation of GB and dislocation core regions under irradiation in fcc Ni. We find that, upon continuously subjecting a single dislocation or GB to Frenkel pair creation in the athermal limit, a local steady-state disordered defect structure is reached with excess properties that fluctuate around constant values. Case studies are given for a straight screw dislocation which elongates into a helix under irradiation and several types of low- and high-angle GBs, which exhibit coupled responses such as absorption of extrinsic dislocations, roughening, and migration. A positive correlation is found between the initial GB energy and the local steady-state GB energy under irradiation across a wide variety of GB types. Metastable GB structures with similar density in the defect core region but different initial configurations are found to converge to the same limiting structure under CRA. The mechanical responses of pristine and irradiated dislocations and GB structures are compared under an applied shear stress. Irradiated screw and edge dislocations are found to exhibit a hardening response, migrating at larger flow stresses than their pristine counterparts. Mobile GBs are found to exhibit softening or hardening responses depending on GB character. Although some GBs recover their initial pristine structures upon migration outside of the radiation zone, many GBs sustain different flow stresses corresponding to altered mobile core structures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Role of dislocations on martensitic transformation temperatures and microstructure: A molecular dynamics study

Microstructure and defects strongly affect martensitic transformations in metallic alloys. Significant progress has been made in understanding the atomic-level processes that control the role of grain boundaries and precipitates in these solid-to-solid phase transformations. Yet, the role of dislocations and their structures on martensitic transformation temperature and the resulting microstructure remains unclear. Therefore, we used large-scale molecular dynamics simulations to study the forward and reverse transformation of a martensitic material modeled after Ni63Al37 under cyclic thermal loading. The simulations reveal that dislocations in the austenite phase act as one-dimensional seeds for the martensite phase, which is present at temperatures significantly above the martensite start value. We find a reduction in the dislocation density during cyclic thermal loading, which results in the increase in martensite and austenite transition temperatures, in agreement with experiments. Importantly, we extracted a critical martensitic nuclei size for developing stable domains and found that relatively low dislocation densities are needed to grow independent martensitic variants resulting in a multi-domain structure.

Physics↗

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↗

NASA NTRS1995

Investigation of Strain Aging in the Ordered Intermetallic Compound beta-NiAl

The phenomenon of strain aging has been investigated in polycrystalline and single crystal NiAl alloys at temperatures between 300 and 1200 K. Static strain aging studies revealed that after annealing at 1100 K for 7200 s (i.e., 2h) followed by furnace cooling, high purity, nitrogen-doped and titanium-doped polycrystalline alloys exhibited continuous yielding, while conventional-purity and carbon-doped alloys exhibited distinct yield points and Luders strains. Prestraining by hydrostatic pressurization removed the yield points, but they could be reintroduced by further annealing treatments. Yield points could be reintroduced more rapidly if the specimens were prestrained uniaxially rather than hydrostatically, owing to the arrangement of dislocations into cell structures during uniaxial deformation. The time dependence of the strain aging events followed at t(exp 2/3) relationship suggesting that the yield points observed in polycrystalline NiAl were the result of the pinning of mobile dislocations by interstitials, specifically carbon. Between 700 and 800 K, yield stress plateaus, yield stress transients upon a ten-fold increase in strain rate, work hardening peaks, and dips in the strain rate sensitivity (SRS) have been observed in conventional-purity and carbon-doped polycrystals. In single crystals, similar behavior was observed; in conventional-purity single crystals, however, the strain rate sensitivity became negative resulting in serrated yielding, whereas, the strain rate sensitivity stayed positive in high purity and in molybdenum-doped NiAl. These observations are indicative of dynamic strain aging (DSA) and are discussed in terms of conventional strain aging theories. The impact of these phenomena on the composition-structure-property relations are discerned. Finally, a good correlation has been demonstrated between the properties of NiAl alloys and a recently developed model for strain aging in metals and alloys developed by Reed-Hill et al.

Weaver, Mark Lovell↗

DOE OSTI2026

AlGaN/GaN Core-Shell Nanofin Diodes on Si Substrates for Vertical GaN Electronics

We demonstrate plasma-assisted MBE selective-area growth of GaN/AlGaN core-shell structures on Si(111) as a path to vertical GaN devices. The selective-area growth enables the full vertical and uniform core-shell fin structures to be realized in a continuous growth without breaking vacuum. TEM images and EDS mapping of the core-shell structures show well-aligned crystal structure and sharp heterointerfaces. Dislocation filtering was observed in STEM imaging of the fin structure. P-N junction diodes fabricated with GaN/AlGaN core-shell structures reveal ideality factors as low as 1.5, and the reverse-bias leakage is consistent with trap-assisted space-charge-limited conduction. While practical challenges exist, including material-related leakage, growth-related challenges and optimization, this demonstration of p-n junction by this method may provide a path to vertical Superjunction device concepts in GaN and related materials.

Xiong, Juncheng [University of Notre Dame, IN (Uni↗

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↗

NASA NTRS2023

Superior Tensile Creep Behavior of A Novel Oxide Dispersion Strengthened Crconi Multi-Principal Element Alloy

The creep behavior of an additively manufactured (AM) yttrium oxide dispersion strengthened (ODS) CrCoNi multi-principal element alloy (MPEA) is investigated in this study. Tests were conducted over a constant tensile stress range of 40–200 MPa and a temperature range of 973–1173 K. A stress exponent of 6.5 ± 0.1 and activation energies in the range of 335–367 kJ/mol were measured. Compared to its non-ODS counterpart and its parent alloy (CrMnFeCoNi), AM ODS CrCoNi has superior creep resistance at all tested stresses and temperatures. The mechanism contributing to the excellent creep resistance of AM ODS CrCoNi is attributed to the interaction of mixed character dislocations with oxide particles. The creep ductility of AM ODS CrCoNi is higher than its nonODS counterpart due to a large percentage of low angle grain boundaries associated with its columnar grain structure. It was also found that creep ductility is significantly greater at the highest applied stress of 200 MPa compared to lower stresses. The steady state dislocation structure of AM ODS CrCoNi consists of long arrays of dislocations, which is different from that observed in non-ODS CrCoNi which consists of individual curved dislocations.

Seyed Gianmarco Sahragard-Monfared↗

DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗

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 NTRS1974

Containerless processing of single crystals in low-G environment

Experiments on containerless crystal growth from the melt were conducted during Skylab missions SL3 and SL4 (Skylab Experiment M-560). Six samples of InSb were processed, one of them heavily doped with selenium. The concept of the experiment is discussed and related to general crystal growth methods and their merits as techniques for containerless processing in space. The morphology of the crystals obtained is explained in terms of volume changes associated with solidification and wetting conditions during solidification. All samples exhibit extremely well developed growth facets. Analysis by X-ray topographical methods and chemical etching shows that the crystals are of high structural perfection. Average dislocation density as revealed by etching is of the order of 100 per sq cm; no dislocation clusters could be observed in the space-grown samples. A sequence of striations that is observed in the first half of the selenium-doped sample is explained as being caused by periodic surface breakdown.

Walter, H. U.↗

NASA NTRS1977

Correlation of creep rate with microstructural changes during high temperature creep

Creep tests were conducted on Haynes 188 cobalt-base alloy and alpha titanium. The tests on Haynes 188 were conducted at 1600 F and 1800 F for stresses from 3 to 20 ksi, and the as-received, mill-annealed results were compared to specimens given 5%, 10%, and 15% room temperature prestrains and then annealed one hour at 1800 F. The tests on alpha titanium were performed at 7,250 and 10,000 psi at 500 C. One creep test was done at 527 C and 10,000 psi to provide information on kinetics. Results for annealed titanium were compared to specimens given 10% and 20% room temperature prestrains followed by 100 hours recovery at 550 C. Electron microscopy was used to relate dislocation and precipitate structure to the creep behavior of the two materials. The results on Haynes 188 alloy reveal that the time to reach 0.5% creep strain at 1600 F increases with increasing prestrain for exposure times less than 1,000 hours, the increase at 15% prestrain being more than a factor of ten.

Young, C. T.↗

NASA NTRS1996

Observations of Static Strain-Aging in Polycrystalline NiAl

Static strain-aging has been investigated in eight polycrystalline NiAl alloys. After annealing at 1100 K for 7200 s followed by furnace cooling, high-purity, nitrogen-doped, and titanium-doped alloys exhibited continuous yielding, while conventional-purity and carbon-doped alloys exhibited distinct upper yield points and Luders strains. Either water quenching from 1100 K or prestraining via hydrostatic pressurization suppressed the yield points in the latter alloys, but they could be reintroduced by further annealing treatments. Yield points could be reintroduced more rapidly if the specimens were prestrained uniaxially rather than hydrostatically, owing to the arrangement of dislocations into cell structures during uniaxial deformation. Chemical analysis suggests that the species responsible for strain-aging is interstitial carbon.

Weaver, M. L.↗

NASA NTRS2005

Electrical Characterization of Defects in SiC Schottky Barriers

We have been investigating the effect of screw dislocation and other structural defects on the electrical properties of SiC. SiC is a wide-bandgap semiconductor that is currently received much attention due to its favorable high temperature behavior and high electric field breakdown strength. Unfortunately, the current state-of-the-art crystal growth and device processing methods produce material with high defect densities, resulting in a limited commercial viability

Schnabel, C. M.↗

NASA NTRS2014

Data Processing and Experimental Design for Micrometeorite Impacts in Small Bodies

Comets and asteroids have been altered from their original "pristine" state by impacts occurring throughout their 4.5 billion year lives: [1]. Proof of shock deformation has been detected in the crystal structure of several Stardust samples from Comet Wild 2 [2, 3]. Analyses indicated that the planar dislocations in the crystal structure of the minerals had been imparted by impacts sustained during their lives, and not due to the aerogel capture process. Distortions to crystal structure also affect the ideal absorption spectra in the infrared, and [4], thus providing indirect evidence of its impact history and a means of remotely investigating the impact history of small bodies through comparing laboratory spectra with spectra observed by telescopes or spacecraft. -The effects of impacts propagating shock waves through minerals were investigated through laboratory impact experiments. Utilizing NASA Johnson Space Center's Experimental Impact Laboratory, projectiles were fired from the vertical gun at velocities ranging from 2.0 to 2.8 km/sec, projected impact velocities between Kuiper Belt Objects. Two types of projectiles were used, including spherical alumina ceramic, whose density mimics that of rock, and cylinders made from the same material that they impacted. The target materials chosen for testing included: OLIVINES forsterite (Mg2SiO4) and fayalite, Fe2SiO4); PYROXENES enstatite (Mg2Si2O6) and diopside (MgCaSi2O6); and CARBONATES magnesite (MgCO3) and siderite (FeCO3). Targets were impacted at either 25 C or cooled to -20 C to examine the effects of temperature, if any, on lattice distortions during the shock propagation. As comets and asteroids can undergo a wide range of temperatures in their orbital lifetimes, the effect of temperature on the equation of state of minerals being shocked needs to be examined for interpreting the results of these experiments. The porosity of the target mineral is varied by either grinding it into a powder/granular texture or as whole mineral rocks to investigate the differences in shock propagation when voids are present. By varying velocity, ambient temperature, and porosity, we can investigate different variables affecting impacts in the solar system. -Data indicates that there is a non-linear relationship between peak shock pressure and the variation in infrared spectral absorbances by the distorted crystal structure. The maximum variability occurs around 37 GPa in enstatite and forsterite. The particle size distribution of the impacted material similarly changes with velocity/peak shock pressure. -The experiments described above are designed to measure the near- to mid-IR effects from these changes to the mineral structure. See Lederer et al., this meeting for additional experimental results.

Jensen, E.↗

NASA NTRS1984

Defects in High Speed Growth of EFG Silicon Ribbon

Silicon ribbons grown by the Edge-defined Film-fed Growth (EFG) technique exhibit a characteristic defect structure typified by twins, dislocations, grain boundaries and silicon carbide inclusions. As growth speed is increased from less than 2.5 cm per minute, the structural details change. The major difference between the ribbons grown at speeds below and above 2.5 cm per minute is in the generation of a cellular structure at the higher growth speeds, observable in the ribbon cross section. The presence of the cross sectional structure leads, in general, to a reduction in cell performance. Models to explain the formation of such a cross sectional structure are presented and discussed.

Rao, C. V. H. N.↗

NASA NTRS1982

Microstructural effects on the room and elevated temperature low cycle fatigue behavior of Waspaloy

Longitudinal specimens of Waspaloy containing either coarse grains with small gamma or fine grains with large gamma were tested in air at a frequency of 0.33 Hz or 0.50 Hz. The coarse grained structures exhibited planar slip on (III) planes and precipitate shearing at all temperatures. Cracks initiated by a Stage 1 mechanism and propagated by a striation forming mechanism. At 700 C and 800 C, cleavage and intergranular cracking were observed. Testing at 500 C, 700 C, and 800 C caused precipitation of grain boundary carbides. At 700 C, carbides precipitated on slip bands. The fine grained structures exhibited planar slip on (111) planes. Dislocations looped the large gamma precipitates. This structure led to stress saturation and propagation was observed. Increasing temperatures resulted in increased specimen oxidation for both heat treatments. Slip band and grain boundary oxidation were observed. At 800 C, oxidized grain boundaries were cracked by intersecting slip bands which resulted in intergranular failure. The fine specimens had crack initiation later in the fatigue life, but with more rapid propagation crack propagation.

Lerch, B. A.↗

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)↗

NASA NTRS2012

Collisional Histories of Comets and Trojan Asteroids: Diopside, Magnesite, and Fayalite Impact Studies

Comets and asteroids have weathered dynamic histories, as evidenced by their rough surfaces. The Nice model describes a violent reshuffling of small bodies during the Late Heavy Bombardment, with collisions acting to grind these planetesimals away. This creates an additional source of impact material that can re-work the surfaces of the larger bodies over the lifetime of the solar system. Here, we investigate the possibility that signatures due to impacts (e.g. from micrometeoroids or meteoroids) could be detected in their spectra, and how that can be explained by the physical manifestation of shock in the crystalline structure of minerals. All impact experiments were conducted in the Johnson Space Center Experimental Impact Laboratory using the vertical gun. Impact speeds ranged from approx.2.0 km/s to approx.2.8 km/s. All experiments were conducted at room temperature. Minerals found in comets and asteroids were chosen as targets, including diopside (MgCaSi2O6, monoclinic pyroxene), magnesite (MgCO3, carbonate), and fayalite (FeSiO4, olivine). Impacted samples were analyzed using a Fourier Transform Infrared Spectrometer (FTIR) and a Transmission Electron Microscope (TEM). Absorbance features in the 8-13 m spectral region demonstrate relative amplitude changes as well as wavelength shifts. Corresponding TEM images exhibit planar shock dislocations in the crystalline structure, attributed to deformation at high strain and low temperatures. Elongating or shortening the axes of the crystalline structure of forsterite (Mg2SiO4, olivine) using a discrete dipole approximation model (Lindsay et al., submitted) yields changes in spectral features similar to those observed in our impacted laboratory minerals.

Lederer, S. M.↗