Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Crystallographic defects”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5

Designing high-performance superconductors with nanoparticle inclusions: Comparisons to strong pinning theory

One of the most promising routes for achieving high critical currents in superconductors is to incorporate dispersed, non-superconducting nanoparticles to control the dissipative motion of vortices. However, these inclusions reduce the overall superconducting volume and can strain the interlaying superconducting matrix, which can detrimentally reduce T c . Consequently, an optimal balance must be achieved between the nanoparticle density n p and size d. Determining this balance requires garnering a better understanding of vortex–nanoparticle interactions, described by strong pinning theory. Here, we map the dependence of the critical current on nanoparticle size and density in (Y 0.77 , Gd 0.23 )Ba 2 Cu 3 O 7-δ films in magnetic fields of up to 35 T and compare the trends to recent results from time-dependent Ginzburg–Landau simulations. We identify consistency between the field-dependent critical current J c (B) and expectations from strong pinning theory. Specifically, we find that J c ∝ B -α , where α decreases from 0.66 to 0.2 with increasing density of nanoparticles and increases roughly linearly with nanoparticle size d/ξ (normalized to the coherence length). At high fields, the critical current decays faster (~B -1 ), suggesting that each nanoparticle has captured a vortex. When nanoparticles capture more than one vortex, a small, high-field peak is expected in J c (B). Due to a spread in defect sizes, this novel peak effect remains unresolved here. Finally, we reveal that the dependence of the vortex creep rate S on nanoparticle size and density roughly mirrors that of α, and we compare our results to low-T nonlinearities in S(T) that are predicted by strong pinning theory.

36 MATERIALS SCIENCE↗

High efficiency radio frequency antennas for amplifier free quantum sensing applications

Radio frequency (RF) signals are frequently used in emerging quantum applications due to their spin state manipulation capability. Efficient coupling of RF signals into a particular quantum system requires the utilization of carefully designed and fabricated antennas. Nitrogen vacancy (NV) defects in diamond are commonly utilized platforms in quantum sensing experiments with the optically detected magnetic resonance (ODMR) method, where an RF antenna is an essential element. We report on the design and fabrication of high efficiency coplanar RF antennas for quantum sensing applications. Single and double ring coplanar RF antennas were designed with -37 dB experimental return loss at 2.87 GHz, the zero-field splitting frequency of the negatively charged NV defect in diamond. The efficiency of both antennas was demonstrated in magnetic field sensing experiments with NV color centers in diamond. In conclusion, an RF amplifier was not needed, and the 0 dB output of a standard RF signal generator was adequate to run the ODMR experiments due to the high efficiency of the RF antennas.

47 OTHER INSTRUMENTATION↗

Investigation of defects in melt and solution grown perovskite CsPbBr 3 single crystals

Recently, there has been considerable interest in x-ray and gamma ray detectors with large volume and high energy resolution that operate at room temperature. To improve detector energy resolution, the carrier mobility-lifetime product needs to be increased, and the electronic trap state concentration needs to be minimized. Defect concentrations in the part per billion range can alter the charge transport and carrier recombination lifetime. In this work, thermally stimulated current spectroscopy measurements were systematically carried out in bulk halide perovskite single crystals of CsPbBr 3 over a temperature range of 80–320 K. The origins and trap parameters of CsPbBr 3 crystals from the solution growth and melt growth procedures were determined and compared. Trap concentrations were ranged from 1 × 10 11 to 1 × 10 16 cm –3 . Appreciable detector performance was observed for CsPbBr3 crystals with trap concentrations less than 1 × 10 14 cm –3 . The comparison of spectral responses of crystal samples grown using two different methods shows that, after purification, solution-grown crystals are comparable to melt-grown crystals in terms of low defect concentration and improved detector performance. Finally, for an improved mobility-lifetime product and enhanced spectral response to high energy radiation from fissile materials, trap states in either type of a crystal ingot must be reduced closer to 10 11 cm –3 .

36 MATERIALS SCIENCE↗

Quantifying the dislocation content of atomically resolved grain boundary line defects using the Nye tensor

The Nye tensor, which quantifies the density of Burgers vector for a given dislocation line direction, can be effectively used to characterize dislocation content in bulk crystals from atomic-resolution transmission electron microscopy images. The Nye tensor can be calculated from these images, in part because the reference state is simply defined by the lattice of the perfect crystal. The application of the Nye tensor to interfacial line defects, for which the natural reference state is the dichromatic pattern of the two grains in their reference orientation, poses additional challenges. In this work, we present a method that employs the Nye tensor to characterize the edge dislocation content of line defects at grain boundaries from atomic-resolution images. This approach enables us to rapidly characterize all edge dislocation content along a grain boundary. Additionally, the Nye tensor provides information about line defect core structure. Finally, we demonstrate this method on two exemplar defects: a twin boundary disconnection and a facet junction in face-centered cubic Au.

Crystallographic defects↗

Effects cascade debris and helium bubbles on the strength of aged plutonium

The radioactive decay of aging Pu is dominated by α-decay. This persistent α-decay produces crystalline defects in the form of dislocation loops and helium bubbles that evolve with time. Comparable defects are produced in other metallic alloys when subject to neutron irradiation, and these defects are known to modify the plastic deformation of irradiated materials. Models have been developed for these irradiated materials and validated against experimental confirmations of yield strength and the concomitant microstructural evolution. In this paper, we deploy those previously developed models and apply their mechanics to plutonium aging.

Chemical elements↗

Chirality reversal of magnetic solitons in chiral Cr 1/3 TaS 2

Ferromagnetism in two-dimensional (2D) materials provides an ideal platform to study emergent electromagnetic phenomena in low dimensions for future spintronics. In magnetic-element intercalated transition metal dichalcogenides, topologically nontrivial spin textures, such as chiral helimagnetic spin states and chiral soliton lattices, are realized due to the chiral lattice distortions induced by intercalated magnetic ions. Consequently, the magnetic chirality is predictably determined by the sign of antisymmetric exchange interaction (or Dzyaloshinskii–Moriya interaction, DMI) vector that is coupled to the underlying crystal chirality. Here, using cryogenic Lorentz phase microscopy, we directly observed the chirality reversal behavior of the chiral soliton lattices in Cr 1/3 TaS 2 across the structural defects. We show that a partial 1 T stacking in 2H-TaS 2 locally reduces DMI, leading to magnetic chirality reversal with direct atomic resolution imaging. Furthermore, our experimental results show that manipulation of stacking sequence provides a viable way to control the chirality of topologically nontrivial soliton lattices in 2D magnets.

2D materials↗

Voronoi cell analysis: The shapes of particle systems

Many physical systems can be studied as collections of particles embedded in space, often evolving in time. Natural questions arise concerning how to characterize these arrangements—are they ordered or disordered? If they are ordered, how are they ordered and what kinds of defects do they possess? Voronoi tessellations, originally introduced to study problems in pure mathematics, have become a powerful and versatile tool for analyzing countless problems in pure and applied physics. Here we explain the basics of Voronoi tessellations and the shapes that they produce and describe how they can be used to characterize many physical systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Understanding copper diffusion in CuInSe 2 with first-principles based atomistic and continuum models

We investigate the diffusion of copper in CuInSe 2 using thermodynamic and kinetic models based on density functional theory calculations, attempting to reconcile large differences in reported experimental diffusivities. We find that observations of rapid chemical diffusion can be explained by large thermodynamic factors, which we calculate using a compositionally constrained model of intrinsic point defect formation. We further characterize how copper diffusion coefficients depend on material synthesis conditions and exhibit their variation across the CuInSe 2 secondary phase diagram. In doing so, we identify stable off-stoichiometries that are dominated by either vacancy- or interstitial-mediated diffusion mechanisms. These results are employed in the development of a continuum reaction–diffusion model, which we use to simulate experimental depth profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

36 MATERIALS SCIENCE↗

Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

The presence of point defects, such as vacancies, plays an important role in materials design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict vacancy formation energies. We show that a model trained only on perfect materials can also be used to predict vacancy formation energies (E vac ) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations and show potential as a quick pre-screening tool for defect systems. To test this strategy, we developed a DFT dataset of 530 E vac consisting of 3D elemental solids, alloys, oxides, semiconductors, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192 494 E vac for 55 723 materials in the JARVIS-DFT database. Our work demonstrates how a GNN-model performs on unseen data.

2D materials↗

Selective modulation of electronic transport in VO 2 induced by 10 keV helium ion irradiation

Vanadium dioxide (VO 2 ) manifests an abrupt metal–insulator transition (MIT) from monoclinic to rutile phases, with potential use for tunable electronic and optical properties and spiking neuromorphic devices. Understanding pathways to modulate electronic transport in VO 2 , as well as its response to irradiation (e.g., for space applications), is critical to better enable these applications. In this work, we investigate the selective modulation of electronic transport in VO 2 films subject to different 10 keV helium ion (He + ) fluences. Under these conditions, the resistivity in the individual monoclinic and rutile phases varied by 50%–200%, while the MIT transformation temperature remains constant within 4 °C independent of irradiation fluence. Importantly, different trends in the resistivity of the monoclinic and rutile phases were observed both as a function of total He fluence as well as in films grown on different substrates (amorphous SiO 2 /Si vs single crystal Al 2 O 3 ). Through a combination of measurements including majority carrier sign via Seebeck, low frequency noise, and TEM, our investigation supports the presence of different kinds of point defects (V in; O in), which may arise due to grain boundary defect interactions. Our work suggests the utility of He irradiation for the selective modulation of VO 2 transport properties for neuromorphic, in contrast to other established but non-selective methods, like doping.

36 MATERIALS SCIENCE↗

Effect of macroscopic surface defects on dynamic damage: An experimental and numerical study

This study examines the impact of macroscopic surface defects on the dynamic ductile damage behavior of polycrystalline metals using plate-impact experiments. Defects of various shapes (flat, round, and point) were manufactured on the free or impact surfaces of annealed copper specimens. The experiments were diagnosed with photon Doppler velocimetry measurements and soft recovery techniques. The experimental results revealed that defect shape and location significantly affect velocity–time profiles and void distribution. In order to understand the dynamics of shock propagation and corresponding ductile damage evolution within the target specimens, the impact experiments were modeled with a calibrated Tepla model, a dynamic ductile damage model for polycrystalline metals [Nguyen et al., Int. J. Solids Struct. 329, 113833 (2026)]. Overall, our resulting simulated velocity showed good agreement with measured velocity, and our simulated porosity distributions qualitatively matched experimental data. Based on our simulation results, defects on the free surface were found to distort rarefaction waves and therefore the corresponding spall planes. On the other hand, defects on the impact surface generated a delayed shock when the flyer plate and the defected target area were in contact, leading to distortion of the spall plane. The distortion of the spall plane resulted in a non-uniform distribution of voids within the defected specimens. Lastly, we examined the role of local work hardening due to the defect manufacturing process on the velocity and porosity distribution, using Tepla simulations with a simplified representation of local hardening. This investigation highlights the importance of defect geometry, location, and local hardening associated with defect generation in dynamic ductile damage processes.

36 MATERIALS SCIENCE↗

The mechanism behind the high radiation tolerance of Fe-Cr alloys

With the great demand for high radiation tolerant materials for advanced nuclear energy technologies, Fe-Cr alloys are at the forefront with long standing validated performance. Yet, the real mechanism behind their high radiation resistance is in question and understanding the effect of varying Cr percentage is a grand challenge limiting further improvements. Here we applied depth resolved atomic scale probe of defects to uncover the real mechanism on how Cr improves radiation resistance and explain the controversial impact of increasing Cr percentage. By combining depth-resolved positron annihilation lifetime spectroscopy and Doppler broadening spectroscopy we investigated the effect of Cr alloying on the formation and evolution of atomic size clusters induced by ion irradiation in Fe. We also used atom probe tomography to investigate the possible presence of Cr clusters or a’ phase with high Cr composition. The study reveals that the well-known resistance to radiation in Fe-Cr alloys arises from the stabilization of vacancy clusters around Cr atoms which act as sinks for radiation-induced defects. Thus, Cr atoms do not provide a direct sink for interstitials; rather defect complexes for that consist of Cr atoms and vacancies in turn act as sinks for irradiation-induced vacancies and interstitials. Most importantly, we find that lower amounts of Cr create smaller, uniformly distributed defect clusters that act as efficient sinks for radiation damage, but larger quantities of Cr form a defect structure that is less homogenous in size and spatial distribution, resulting in less efficient damage recombination. No evidence of phase a’ was found before or after irradiation, which indicates that it does not contribute to the observed radiation tolerance.

36 MATERIALS SCIENCE↗

Influence of trap-assisted and intrinsic Auger–Meitner recombination on efficiency droop in green InGaN/GaN LEDs

Here, we study the impact of deep-level defects on trap-assisted Auger–Meitner recombination in c-plane InGaN/GaN LEDs using a small-signal electroluminescence (SSEL) method and deep-level optical spectroscopy (DLOS). Carrier dynamics information, including carrier lifetime, recombination rate, and carrier density, is obtained from SSEL, while DLOS is used to obtain the deep-level defect density. Through fitting the nonradiative recombination rates of wafers with different deep-level defect densities, we obtain the Shockley–Read–Hall (SRH) and trap-assisted Auger–Meitner recombination (TAAR) coefficients. We show that defect-related nonradiative recombination, including both SRH and TAAR, accounts for a relatively small fraction of the total nonradiative recombination, which is dominated by intrinsic Auger–Meitner recombination. The interplay between carrier localization and Coulomb enhancement has a different impact on radiative and intrinsic Auger–Meitner recombination. Evidence is presented that the imbalance between the change of radiative and intrinsic Auger–Meitner recombination is the primary cause of the efficiency droop at high carrier densities in the samples studied.

36 MATERIALS SCIENCE↗

Multi-microscopy characterization of threading dislocations in CVD-grown diamond films

We present site-coincident imaging of a high dislocation density boron-doped chemical vapor deposition-grown homoepitaxial (001) diamond film using electron channeling contrast imaging (ECCI), cathodoluminescence, transmission electron microscopy (TEM), and scanning secondary ion mass spectroscopy (SIMS). With growing interest in large area heteroepitaxial substrates, we show that ECCI is a promising technique to accurately evaluate dislocations in diamond films. We find the electron backscatter yield is sufficient to distinguish individual threading dislocations in ECCI despite the low atomic number of carbon, and we have generally good agreement between dislocations observed in ECCI and TEM of the same region. Importantly, relying on luminescence in the 430 nm dislocation-related A-band alone results in an underestimation of the defect density as we find only 20%–40% of the threading dislocations luminesce. Here, we further show that dislocations do not perturb the spatial uniformity of boron doping measured by SIMS, even when the dislocations are clustered with high density, and we can tentatively rule out strong segregation effects at the dislocations. Our results establish the complementary use of microscopy and microanalysis methods to rapidly characterize and understand the impact of dislocations in diamond thin films.

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↗

Atomistic models of In and Ga diffusion in Cu(In,Ga)Se 2

To improve the performance of Cu(In,Ga)Se 2 thin-film photovoltaic devices, a robust understanding of the dominant diffusion pathways of the alloy species In and Ga is needed. Here, the most probable defect complexes and mechanisms for In and Ga diffusion are identified with the aid of density functional theory. The binding energies and migration barriers for these complexes are calculated in bulk CuInSe 2 and CuGaSe 2 . Analytic models and kinetic lattice Monte Carlo simulations are employed to predict the diffusivity of In and Ga under variations in composition and temperature. Here, we find that a model based on coulombic interactions between group III antisites and vacancies on the Cu-sublattice produces results that match well with experiment.

14 SOLAR ENERGY↗

A mechanism for reduced compression in indirectly driven layered capsule implosions

High-yield implosions on the National Ignition Facility rely on maintaining low entropy in the deuterium–tritium fuel, quantified by its adiabat, in order to efficiently couple energy to the hot spot through high compression of the fuel layer. We present very-high-resolution xRAGE simulation results that study the impacts of interfacial mixing and the jetting of materials due to surface defects, defects on internal interfaces, voids, and engineering features on fuel layer compression. Defects and voids are typically neglected in implosion simulations due to their small size and three-dimensional geometry. Our results showed that supersonic jets of material arise through weak spots in the shell at peak implosion velocity that prevent uniform compression of the fuel layer even when they do not introduce contaminant into the hot spot. This occurs despite maintaining low fuel entropy, since the formation of the weak spots involves nonradial displacement of fuel mass. In contrast, simulations show that fuel–ablator mixing due to interfacial instabilities has a much smaller impact on compression. We show that defects on interior interfaces of plastic capsules decrease compression by 15% to 25% and interfacial mixing between the ablator and fuel decreases compression by less than 1% for implosions with plastic or high-density carbon (HDC) ablators. For low adiabat implosions, the impact of jetting seeded by the support tent can also decrease the compression by 25%. We demonstrate that the inclusion of interior defects in simulations can explain the inferred compression in two fielded plastic capsule implosions and that the inclusion of voids, for which available characterization has large uncertainties, in simulations of HDC capsule implosions has a qualitatively consistent impact. This mechanism offers a potential explanation for persistently overestimated fuel compression in design simulations of layered implosions on the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗