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DOE OSTI2025

Microwave microscope studies of trapped vortex dynamics in superconductors

Trapped vortices in superconductors introduce residual resistance in superconducting radio-frequency (SRF) cavities and disrupt the operation of superconducting quantum and digital electronic circuits. Understanding the detailed dynamics of trapped vortices under oscillating magnetic fields is essential for advancing these technologies. We have developed a near-field magnetic microwave microscope to study the dynamics of a limited number of trapped vortices under the probe when stimulated by a localized rf magnetic field. By measuring the local second-harmonic response (𝑃 2⁢f ) at subfemto-Watt levels, we isolate signals exclusively arising from trapped vortices, excluding contributions from surface defects and Meissner screening currents. Toy models of niobium superconductor hosting vortex pinning sites are introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe/sample interaction to better understand the measured second-harmonic response. The simulation results demonstrate that the second-harmonic response of trapped vortex motion under a localized rf magnetic field shares key features with the experimental data. Here, this measurement technique provides access to vortex dynamics at the micrometer scale, such as depinning events and spatially resolved pinning properties, as demonstrated in measurements on a niobium film with an antidot flux pinning array.

43 PARTICLE ACCELERATORS↗

NASA NTRS2022

Simulating the Diffusion of Hydrogen in Amorphous Silicates: A ‘Jumping’ Migration Process and its Implications for Solar Wind Implanted Lunar Volatiles

We use molecular dynamics (MD) simulations to better explain the movement of atomic hydrogen in amorphous silica and quantify the planetary science implications of these findings. Previous MD simulations had a large range of predicted values and did not agree well with experiment. Our simulations sample atomic motion for a longer duration and consider a wider range of temperatures than previous simulations. In contrast to constant atomic motion, the hydrogen atoms were shown to undergo random intermittent jumps from one oxygen atom to another, the number of which increase with temperature. Predicted diffusion coefficients had a better agreement to experimental values than previous MD simulations, suggesting the importance of longer simulation durations for better statistics. The low activation energy and jumps observed at lunar temperatures do not support the theory of diurnal variations in OH content for an undamaged amorphous silica surface. Instead, we conclude that energetic solar wind impacts can induce two competing atomic hydrogen motion processes in the exposed surface: A prompt effect that induces jumps in the temperature spike volume, but also a long term effect of damage in the structure that traps atomic hydrogen. We then use SDTrimSP to quantify the damage created during exposure and MD to demonstrate the H retention and trapping near these defects. Damage was shown to be dependent on impact energy, with defects easily retaining implanted hydrogen. MD results like those presented herein on unweathered surfaces are therefore most relevant to magnetic anomalies. As a result, we demonstrate the importance of lunar volatile models to account for the damage state of the substrate when modelling hydrogen diffusion, retention, and subsequent OH/water production.

Liam S. Morrissey↗

DOE OSTI2025

Diode effect for skyrmions interacting with linear protrusion defects

We simulate collectively interacting skyrmions in a channel with periodic asymmetry, and find a strong diode effect for the skyrmion flow. There is also an asymmetry in the skyrmion annihilation rate for currents applied along the hard or easy substrate asymmetry direction, with a higher annihilation rate for hard direction currents. We map out the diode efficiency as a function of magnetic field and substrate asymmetry angle. We also show that the Magnus force impacts the diode motion and annihilation rate asymmetry by forcing skyrmions into corners of the protrusion geometry.

36 MATERIALS SCIENCE↗

DOE OSTI2025

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↗

DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Track damage and erosion of insulators by ion-induced electronic processes

Track damage and the associated ejection of atoms and molecules from insulators, which occur as a result of ion-induced electronic excitation, are of interest both in their own right and because of the mechanisms through which the energy in the excited electrons is transformed into atomic motion. In this paper an overview is given of the phenomena that are observed. We show that there is a remarkable similarity between the damage profile along the ion's track in the solid and the yield of ejected atoms at the energy that corresponds to each point on the track. It is also seen that the density of extended defects (or, correspondingly, the ejected particle yield) appears to have a 'universal' form that is weakly dependent on the type of material. In the model presented this is a consequence of the inner-shell ionization of light elements in the solid by the incident ion; the resulting Auger decay produces an intense ionization spike that locally triggers the track formation/erosion process. This model allows the estimation of erosion yields/damage profiles for different ions and materials.

Tombrello, T. A.↗

DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Robotic Variable Polarity Plasma Arc (VPPA) Welding

The need for automated plasma welding was identified in the early stages of the Space Station Freedom Program (SSFP) because it requires approximately 1.3 miles of welding for assembly. As a result of the Variable Polarity Plasma Arc Welding (VPPAW) process's ability to make virtually defect-free welds in aluminum, it was chosen to fulfill the welding needs. Space Station Freedom will be constructed of 2219 aluminum utilizing the computer controlled VPPAW process. The 'Node Radial Docking Port', with it's saddle shaped weld path, has a constantly changing surface angle over 360 deg of the 282 inch weld. The automated robotic VPPAW process requires eight-axes of motion (six-axes of robot and two-axes of positioner movement). The robot control system is programmed to maintain Torch Center Point (TCP) orientation perpendicular to the part while the part positioner is tilted and rotated to maintain the vertical up orientation as required by the VPPAW process. The combined speed of the robot and the positioner are integrated to maintain a constant speed between the part and the torch. A laser-based vision sensor system has also been integrated to track the seam and map the surface of the profile during welding.

Jaffery, Waris S.↗

NASA NTRS1983

Elastohydrodynamic contacts. Effects of dents and grooves on traction and local film thickness

Traction and film thickness were simultaneously measured under sliding elastohydrodynamic (EHD) conditions. The influence of surface topography was investigated by using simulated surfaces produced by depressing dents and grooves in highly polished steel balls. Significant changes in traction occurred depending on the orientation of the surface defects and their location with respect to the contact region. The results can be explained in terms of changes in overall film thickness and redistribution of pressure within the contact region due to micro-EHD effects. It can be concluded that the traction capability of mechanical components operating in thin film lubrication can be enhanced particularly by surface topographical orientation perpendicular to the surface motion. Associated with the higher traction are increases in local shear stress and normal stress as well as an increase in temperature at asperity sites. It is postulated that the local surface topography can become involved in run in or failure initiation even without actual asperity contact.

Wedeven, L. D.↗

DOE OSTI2025

Helium Incorporation into Scandium Fluoride, a Model Negative Thermal Expansion Material

Scandium trifluoride is a model negative thermal expansion (NTE) material. Its simple structure can be described as an A-site vacant perovskite, and it shows isotropic NTE over a very wide temperature range (up to ~1100 K), due to transverse vibrational motion of the fluoride. Like many framework NTE materials, it undergoes a phase transition at low pressures, adopting a rhombohedral (R3̅c) structure at >0.7 GPa and 300 K in commonly used nonpenetrating pressure media, such as silicone oil. High pressure X-ray diffraction data and gas uptake/release measurements indicate that, on compression in helium above ~200 K, helium is inserted into ScF 3 to form the defect perovskite He x ScF 3 . The incorporation of helium stiffens the structure and changes its phase behavior. At room temperature, complete filling of the structure with helium does not occur until >1.5 GPa. On compression, a cubic perovskite structure is maintained until ~5 GPa. As the pressure was increased to ~9.5 GPa, a further transition occurred at ~7 GPa. The first transition at ~5 GPa is likely to a tetragonal (P4/mbm) perovskite, but the detailed structure of the perovskite phase formed on compression above ~7 GPa is unclear. Cooling down from 300 to 100 K in helium at ~0.4 GPa leads to an approximate composition of He 0.1 ScF 3 . High pressure neutron diffraction measurements, in the temperature range 15–150 K show that the incorporation of helium increases the pressure at which the cubic (Pm3̅m) to rhombohedral (R3̅c) putative quantum structural phase transition occurs from close to 0 GPa to ~0.2 GPa at 0 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Optimization of Elastodynamic Finite Integration Technique on Intel Xeon Phi Knights Landing Processors

This work describes the development and optimization of an implementation of an isotropic elastodynamic finite integration technique (EFIT) code for parallelized computation on Intel Knights Landing (KNL) hardware. EFIT is a numerical approach resulting in standard staggered-grid finite difference equations for the elastodynamic equations of motion to simulate bulk waves is solids. The computationally efficient simulation of elastodynamic wave propagation and interactions in aerospace materials is of high-interest in the fields of nondestructive evaluation (NDE) and structural health monitoring (SHM). Ultrasonic inspection uses an ultrasonic signal, generated at the surface of the material/structure via use of a piezoelectric transducer, to propagate sound waves into the material where it interacts with any existing defects, as well as with structural boundaries and any material inhomogeneity. Reflections from defects and boundaries are then measured by a transducer. Realistic ultrasound simulation tools can significantly aid the development and optimization of inspection techniques and can assist in the interpretation of experimental data. The optimization of an elastodynamics simulation code for the KNL Many Integrated Core processor was performed. The optimization focused on data locality and vectorization. Results show that tiling of the data to exploit the cache behavior and allow for significant utilization of the KNL hardware. The MPI implementation allows for a scalable implementation enabling large problems to be simulated. The model results were validated against theoretical dispersion curves to within 2% of the group velocity, and within 0.5% of the phase velocity of the A0 mode. Aggressive use of tiling, threading, and vectorization techniques allowed for dramatically improved time to solution.

William C. Schneck↗

NASA NTRS1991

Analysis of foil bearings for high speed operation in cryogenic applications

The general objective of this project is to develop analysis tools which are required for the design of foil bearings to be used in cryogenic applications. During the second year of this project, a general analysis approach and code for journal bearings operating under steady state conditions will be completed. This will be followed by the initiation of an investigation into transient behavior of foil bearings to determine their performance in rotor systems. Foil bearings have been proposed as an alternative to rolling element bearings for use in cryogenic turbopumps in liquid propellant rocket engines. This type of bearing offers several advantages over rolling element bearings since they would use the cryogenic pump fluid for a lubricant and have structural flexibility. These bearings have the potential of high reliability and long life. The bearing surface is constructed of a 'foil' which resists deflection by a combination of bending, membrane, and elastic foundation effects. The relative motion between the rotating shaft and the foil causes pressure in the fluid film to develop. This pressure deflects the the foil surface away from the shaft. Once a full fluid film is established between the foil and the rotor shaft, contact no longer takes place and there is no subsequent wear of the surfaces. The flexible foil structure of the bearing allows it to compensate for minor tolerance and manufacturing defects. This same flexibility also has a significant effect on the dynamic performance of the rotor-bearing system.

Carpino, Marc↗

DOE OSTI2026

Lithium–Divertor Interactions and Helium/Hydrogen Trapping in Lithiated Metals (Final Technical Report)

The goal of this project was to develop a fundamental understanding of helium and hydrogen behavior in lithium, both in bulk and at interfaces with tungsten, in order to inform the design of lithium based plasma facing components for fusion devices. Over the course of the award, the project produced the first comprehensive, peer reviewed dataset describing helium energetics, migration behaviors, and defect interactions in lithium. The research demonstrated that helium behaves in ways not previously observed in any other body centered cubic (BCC) metal: its interstitial configurations are more stable than substitutional ones, and its migration barriers are extraordinarily low, in some cases more than an order of magnitude below those in tungsten or iron. These discoveries reveal that helium in lithium diffuses so rapidly that its transport may be dominated by translational motion rather than the vibrationally activated mechanisms that underpin conventional solid state diffusion. This work lays a scientific foundation for understanding gas retention, bubble formation, and wall evolution in lithium based fusion environments and provides new computational tools, most notably a newly developed Li–He interatomic potential, for advancing future modeling efforts.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Optical pattern recognition; Proceedings of the Meeting, Los Angeles, CA, Jan. 17, 18, 1989

Papers on optical pattern recognition are presented, covering topics such as the estimation of satellite pose and motion parameters using a neural net tracker, associative memory, optical implmentation of programmable neural networks, optoelectronic neural networks, dynamic autoassociative neural memory, heteroassociative memory, bilinear pattern recognition processors, optical processing of optical correlation plane data, and a synthetic discriminant function-based nonlinear optical correlator. Other topics include an interactive optical-digital image processor, geometric transformations for video compression and human teleoperator display, quasiconformal remapping for compensation of human visual field defects, hybrid vision for automated spacecraft landing, advanced symbolic and inference optical correlation filters, and a rotationally invariant holographic tracking system. Additional topics include the detection of rotational and scale-varying objects with a programmable joint transform correlator, a single spatial light modulator binary nonlinear optical correlator, optical joint transform correlation, linear phase coefficient composite filters, and binary phase-only filters.

Liu, Hua-Kuang↗

NASA NTRS1985

Glass Research

Research efforts span three general areas of glass science: glass refining, gel-derived glasses, and nucleation and crystallization of glasses. Gas bubbles which are present in a glass product are defects which may render the glass totally useless for the end application. For example, optical glasses, laser host glasses, and a variety of other specialty glasses must be prepared virtually defect free to be employable. Since a major mechanism of bubble removal, buoyant rise, is virtually inoperative in microgravity, glass fining will be especially difficult in space. On the other hand, the suppression of buoyant rise and the ability to perform containerless melting experiments in space allows the opportunity to carry out several unique bubble experiments in space. Gas bubble dissolution studies may be performed at elevated temperatures for large bubbles with negligible bubble motion. Also, bubble nucleation studies may be performed without the disturbing feature of heterogeneous bubble nucleation at the platinum walls. Ground based research efforts are being performed in support of these potential flight experiments.

Weinberg, M. C.↗

DOE OSTI2026

A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence

A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical approach based on the Jensen-Shannon divergence. The measure is calculated by comparing the transformed atomic density function with its original. Software code is presented that carries the calculations out numerically using Monte Carlo methods. The behavior of this symmetry breaking measure is tested for various cases including finite size crystallites (where the surfaces break the crystallographic symmetry), atomic displacements from high symmetry positions, and collective motions of atoms due to rotations of rigid octahedra. Finally, the approach provides a powerful tool for assessing local symmetry breaking and offers new insights that can help researchers understand how different structural distortions affect different symmetry operations.

atomic & molecular structure↗

NASA NTRS1992

Turbulent fluid motion IV-averages, Reynolds decomposition, and the closure problem

Ensemble, time, and space averages as applied to turbulent quantities are discussed, and pertinent properties of the averages are obtained. Those properties, together with Reynolds decomposition, are used to derive the averaged equations of motion and the one- and two-point moment or correlation equations. The terms in the various equations are interpreted. The closure problem of the averaged equations is discussed, and possible closure schemes are considered. Those schemes usually require an input of supplemental information unless the averaged equations are closed by calculating their terms by a numerical solution of the original unaveraged equations. The law of the wall for velocities and temperatures, the velocity- and temperature-defect laws, and the logarithmic laws for velocities and temperatures are derived. Various notions of randomness and their relation to turbulence are considered in light of ergodic theory.

Deissler, Robert G.↗

DOE OSTI2024

Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics

Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy. The simulations show that Cu–Zn disorder, associated with antisite defect clusters [Cu Zn +Zn Cu ], is a significant source of band tailing in kesterites, as evidenced by the much larger Urbach energy in disordered than ordered kesterites. Cu–Zn disorder gives rise to new sulfur-centered coordination polyhedra, increases structural inhomogeneity, changes electrostatic potential at sulfur centers, and shifts the S(3p) orbital energy. Differences in the S(3p)/Cu(3d) and S(3p)/Sn(5s) hybridization strengths and the S(3p) orbital energy shift reduce the band gap by 0.37 eV. Furthermore, Cu–Zn disorder enhances vibrational motion of sulfur anions and surrounding cations, increasing band gap fluctuations by 15 meV. The stronger electron–phonon interactions reduce charge carrier lifetimes and limit the kesterite solar cell efficiency. Partial substitution of Zn with Cd facilitates structural ordering and significantly suppresses band tailing, particularly in disordered systems. The improvement can be attributed to the larger atomic radius and mass of Cd, which weakens bonding around the anion, suppresses S-related vibrations within the covalent tetrahedra, and reduces nonadiabatic coupling, thereby increasing charge carrier lifetimes. The reported results establish the key influence of cation disorder on band tailing and reduced charge carrier lifetimes in kesterites and highlight cation disorder engineering as a strategy to achieve high-efficiency kesterite solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗