Interaction Of Defects Research Articles

Effects of Electron, Gamma and Neutron Irradiation on the Superconducting Properties of (Bi,Pb)2Sr2Ca2Cu3Ox Bulk Samples

In this study, we explored the potential of irradiation techniques to optimize defect concentration and crystal structure in (Bi,Pb)₂Sr₂Ca₂Cu₃O₁₀ (Bi-2223) superconductors, aiming to enhance their practicality by potentially improving their critical temperature (Tc) in high magnetic fields. Bi-2223 superconductors have higher Tc and less stringent cooling requirements than low-temperature types, yet enhancing Tc under high magnetic fields is still challenging. The study meticulously compared the electrical properties of Bi-2223 samples in bulk form, subjected individually to electron, gamma, and neutron irradiations, prepared via the conventional solid-state reaction method. Subsequent analyses of structural properties through X-ray diffraction revealed changes in cell lattice parameters, while electrical resistance and AC susceptibility measurements provided insights into the critical temperature. Interestingly, a significant decrease in Tc was observed across all irradiated samples instead of an enhancement, challenging our initial hypothesis. Electron and gamma irradiations led to more homogeneously distributed and less porous defects compared to neutron irradiation, which correlated with the observed decrease in Tc—22.9% for neutron, 16.7% for gamma, and 13.5% for electron irradiation. These results highlight the intricate relationship between the type and distribution of defects induced by different irradiations and their varying impacts on superconductor performance. This study illustrates how defects, based on their characteristics, distinctly affect superconducting properties, emphasizing the complexity of defect interactions in superconductors. Our findings highlight the crucial relationship between irradiation-induced defects and the superconducting properties of Bi-2223, suggesting that the impact of Tc reduction on high-temperature superconductor applications needs to be reevaluated.

Coupled Stacking Faults in Silver Nanorods for CO2 Electroreduction.

The interaction of defects has been proven effective in regulating the mechanical properties of structural materials, while its influence on the physicochemical performance of functional materials has been rarely reported. Herein, we synthesized Ag nanorods with dense stacking faults and investigated how the defect interaction affects the catalytic properties. We found that the stacking faults can couple with each other to form a unique structure of opposite atoms with extortionately high tensile strain. Experimental and theoretical analyses reveal that the opposite-atom structure facilitates the adsorption and activation of CO2 molecules, thus improving the catalytic performance of the carbon dioxide electroreduction reaction (CO2RR). As a result, Ag nanorods achieve high CO partial current density (-11.87 mA cm-2 at -0.8 V vs RHE) and high Faraday efficiency (>95%), superior to most Ag-based catalysts. Our work indicates that the defect interaction is an effective means to boost the performance of functional materials.

Analytical model for the motion and interaction of two-dimensional active nematic defects.

We develop an approximate, analytical model for the velocity of defects in active nematics by combining recent results for the velocity of topological defects in nematic liquid crystals with the flow field generated from individual defects in active nematics. Importantly, our model takes into account the long-range interactions between defects that result from the flows they produce as well as the orientational coupling between defects inherent in nematics. Our work complements previous studies of active nematic defect motion by introducing a linear approximation that allows us to treat defect interactions as two-body interactions and incorporates the hydrodynamic screening length as a tuning parameter. We show that the model can analytically predict bound states between two +1/2 winding number defects, effective attraction between two -1/2 defects, and the scaling of a critical unbinding length between ±1/2 defects with activity. The model also gives predictions for the trajectories of defects, such as the scattering of +1/2 defects by -1/2 defects at a critical impact parameter that depends on activity. In the presence of circular confinement, the model predicts a braiding motion for three +1/2 defects that was recently seen in experiments, as well as stable and ergodic trajectories for four or more defects.

GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems.

We present a massively parallel GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. We then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Co-culture of postnatal mouse spinal cord and skeletal muscle explants as an experimental model of neuromuscular interactions.

The intercommunication between nerves and muscles plays an important role in the functioning of our body, and its failure leads to severe neuromuscular disorders such as spinal muscular atrophy and amyotrophic lateral sclerosis. Understanding the cellular and molecular mechanisms underlying nerve-muscle interactions and mediating their mutual influence is an integral part of strategies aimed at curing neuromuscular diseases. Here, we propose a novel ex vivo experimental model for the spinal cord (SC) and skeletal muscle interactions which for the first time utilizes only fully formed (but not yet quite functional) postnatal tissues. The model represents an organotypic co-culture comprising a longitudinal slice of the mouse postnatal SC and an extensor digitorum longus (EDL) muscle explant placed in the "damage zone" of transversally dissected longitudinal slice of the SC. Using this model, we have shown that SC tissue stimulates muscle contractions and reduces the area occupied by acetylcholine receptors on muscle surface. In turn, EDL muscles stimulate the growth of SC-derived neurites. Thus, our organotypic model allows one to assess the mutual influence of neurons and muscles in a nearly natural setting which maintains the architecture and cellular composition of intact tissues. Therefore, this model may provide an effective platform for studying molecular and cellular mechanisms linked to defective neuromuscular interactions in associated pathologies.

Numerical prediction with finite element analysis (FEA) of burst pressure in pipelines with interacting internal & external corrosion defects

Abstract Pipelines are the main method of oil and gas transportation due to economics and safety. However, the use of carbon steel as a material type has led to the introduction of pipeline defect assessment due to the increased probability of corrosion threat. Several assessment methods have been developed over the years to assess corrosion defects in pipelines. Corrosion defects can occur in pipelines internally or externally in the form of single or clustered defects. As the distance between two corrosion defects decreases, they will begin to interact reducing the failure pressure compared to when they are treated as single defects. Although there have been studies on this subject, oil and gas pipeline operators are still faced with inconsistencies with the decision upon which closely spaced defects can be clustered as single defects. In this work, the influence of surface location (internal or external) and depth on defect interaction were analyzed using finite element analysis and further compared with analytical methods. The pipes were modeled with curved boxed defects at different spacing and orientations to simulate actual metal loss defects. Comparison of the results showed conservatism in the existing analytical methods which may result in unnecessary shutdowns, repairs, and operating below the required parameters. The numerical results showed that defect surface location (internal or external) and depth has a great influence on the defect interaction and predicted failure pressure.

Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The α-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of α-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. We study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of α-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of α-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.

An in-situ investigation of microstructure neighborhood effects on hydrogen-induced dislocation activity

The interactions between hydrogen and crystallographic defects are the key to understanding hydrogen induced localized plasticity or damage mechanisms. However, unraveling such interactions based on the resulting mechanical effects alone can be challenging, due to the spectrum of various effects hydrogen can create in a given microstructure. Pre-deformation or post-mortem characterization of hydrogen segregation has similar limitations, as they can only provide snapshots of these complex processes with challenging spatial and temporal scales. To tackle this, we design in situ experiments that combine electron channeling contrast imaging (ECCI), electron backscattered diffraction (EBSD), and desorption spectroscopy, to investigate hydrogen defect interactions, under no external loading. We show that the inhomogeneous hydrogen distribution within microstructures can cause long-range (>200 nm) dislocation rearrangements. Interpretation of these results as manifestations of boundary-segregation induced stress suggests that microstructural characteristics on either side of the boundary should also play an important role. We provide quantitative assessments of these microstructure neighborhood effects and discuss additional contributions from hydrogen-induced changes in stacking fault energy and elastic modulus.

Non-linear effects in α-Ga2O3 radiation phenomena

The rhombohedral phase of gallium oxide (α-Ga2O3) is of interest because of its highest bandgap among the rest of the Ga2O3 polymorphs, making it particularly attractive in applications. However, even though the ion beam processing is routinely used in device technology, the understanding of radiation phenomena in α-Ga2O3 is not mature. Here, we study non-linear effects for radiation disorder formation in α-Ga2O3 by varying both the defect generation rate and the density of collision cascades, enabled by comparing monoatomic and cluster ion implants, also applying systematic variations of ion fluxes. In particular, we show that the collision cascade density governs the surface amorphization rates, also affected by the ion flux variations. These trends are explained in terms of the non-linear in-cascade and inter-cascade defect interactions occurring during ballistic and dynamic defect annealing stages. As such, these data reveal new physics of the radiation phenomena in α-Ga2O3 and may be applicable for more predictive ion beam processing of α-Ga2O3-based devices.

Polarization pinning at antiphase boundaries in multiferroic YbFeO3

Abstract The switching characteristics of ferroelectrics and multiferroics are influenced by the interaction of topological defects with domain walls. We report on the pinning of polarization due to antiphase boundaries in thin films of the multiferroic hexagonal YbFeO3. We have directly resolved the atomic structure of a sharp antiphase boundary (APB) in YbFeO3 thin films using a combination of aberration-corrected scanning transmission electron microscopy (STEM) and total energy calculations based on density-functional theory (DFT). We find the presence of a layer of FeO6 octahedra at the APB that bridges the adjacent domains. STEM imaging shows a reversal in the direction of polarization on moving across the APB, which DFT calculations confirm is structural in nature as the polarization reversal reduces the distortion of the FeO6 octahedral layer at the APB. Such APBs in hexagonal perovskites are expected to serve as domain-wall pinning sites and hinder ferroelectric switching of the domains.

Skyrmionium - semicircular magnetic defect interaction on a racetrack

Skyrmionium - semicircular magnetic defect interaction on a racetrack

Electron–Nuclear Interactions of NV Defects in an Isotopically Purified 6H-28SiC Crystal

Electron–Nuclear Interactions of NV Defects in an Isotopically Purified 6<i>H</i>-²⁸SiC Crystal

On the capabilities of k-ART over MD for the study of the kinetics of small point defect clusters in α-Fe

Molecular Dynamics simulations, while contributing to the understanding of the mechanisms of diffusion and interactions of point defects and their clusters, are inherently limited in their temporal scope (few nanoseconds). This constraint becomes particularly evident when studying the dynamics of vacancies at low temperatures, where their jump frequency is exceedingly low, posing challenges for accurate reproduction. Additionally, the size of the simulation box imposes constraints, influencing the representation of the system and potentially affecting the accuracy of results. A relatively new kinetic activation-relaxation technique (k-ART) efficiently resolves the limitations of MD simulations, such as computation time and system dimensionality, without the need for a priori knowledge of the simulated system. This technique enables simulations lasting up to several seconds and encompassing systems with higher dimensions. In this paper we check the validity of k-ART to reproduce accurately the migration mechanisms and energies of point defects and small clusters, previously obtained by MD and validated experimentally. We point out the advantages and difficulties of using AKMC with k-ART.

Optical induction of monopoles, knots, and skyrmions in quantum gases

Single topological defects and related structures have been experimentally created inside clouds of Bose-Einstein condensates. However, a practical protocol for creating multiple defects inside a single cloud—a prerequisite for studying defect interactions—has been lacking. Here we propose, and theoretically analyze, a practical protocol for the creation of configurations of topological monopoles, quantum knots, and skyrmions in Bose-Einstein condensates by employing fictitious magnetic fields induced by the interaction of the atomic cloud with coherent light fields. It is observed that a single coherent field is not enough for this purpose, but instead we find incoherent superpositions of several coherent fields that introduce topological point charges. We numerically estimate the experimentally achievable strengths and gradients of the induced fictitious magnetic fields and find them to be adjustable at will to several orders of magnitude greater than those of the physical magnetic fields employed in previous experimental studies. This property together with ultrafast control of the optical fields paves the way for advanced engineering of topological defects in quantum gases. Published by the American Physical Society 2024

Influence of enhanced Laves phase shape and distribution on atomic-scale frictional wear mechanisms in nickel-based single crystal alloys

This study aims to simulate the influence of different shapes and distribution states of Laves phases on the friction-wear behavior of nickel-based alloys using molecular dynamics (MD). The investigation systematically examined the mechanical properties, friction coefficient, number of worn atoms, dislocations, temperature, and other micro-deformation behaviors of materials incorporating horizontally and vertically distributed short rod-shaped, spherical, and short strip-shaped Laves phases. The presence of the Laves phase significantly impedes temperature transfer, defect motion, and atomic displacement in the workpiece, resulting in reduced dislocation glide rate and shorter average dislocation lengths. High dislocation densities accumulate at the Laves/γ phase interface, enhancing surface wear resistance. The short rod-shaped Laves phase, due to its large surface area at the Laves/γ interface, impedes defect motion more effectively than spherical and short strip-shaped phases. dislocation tangle, higher friction force, fewer worn atoms, a higher friction coefficient, and improved wear resistance. However, vertically distributed short strip-shaped and short rod-shaped Laves phases exhibit less effective defect interaction, resulting in increased wear and significant deformation. The spherical Laves phase, with its geometric symmetry, shows consistent wear resistance regardless of distribution state. Short rod-shaped Laves phase provides the best reinforcement due to its effective defect motion impedance, while the spherical Laves phase offers stable performance across different distribution states, making it the most suitable shape for Laves phase reinforcement.

Transverse-Rupture Strength and Limiting Strength of Ultrafine-grained Cemented Carbide Affected by the Defects Size as a Fracture Source and Interaction of the Other Defects

Transverse-Rupture Strength and Limiting Strength of Ultrafine-grained Cemented Carbide Affected by the Defects Size as a Fracture Source and Interaction of the Other Defects

Three-dimensional phase field modeling, orientation prediction and stress field analyses of twin-twin, twin-grain boundary reactions mediated by disclinations in hexagonal close-packed metals

Crystalline defects, such as dislocations, disclinations, twins and grain boundaries, play critical roles in determining the mechanical properties of metals and alloys. In particular, with multiple competitive deformation modes activated, the mechanical behaviors of hexagonal close-packed metals are strongly influenced by the interactions and reactions of various types of defects. Despite extensive studies on the elastic interactions of defects, a theoretical framework capturing crystallographic reactions, especially reaction products and associated local stress concentration, is still unavailable. Here we suggest a disclination-based method to quantify defect reactions. By using a combination of crystallographic calculations and phase field modeling/simulations, twin-twin and twin-grain boundary reactions in hexagonal close-packed metals have been quantitatively analyzed. It has been found that partial disclinations, accompanied with other defects (e.g., {112¯6} and {112¯2} high-index twins), can be generated by defect reactions as typical byproducts. The orientation change and stress fields caused by disclination formation have been systematically calculated, which offers a rigorous mathematical foundation to explore twin-twin, twin-grain boundary reactions. By quantitatively determining defect reactions and local stress fields, our work provides new insights into the deformation mechanism and microstructure-property relationship in metallic materials.

Interaction of defects, martensitic transformation and slip in metastable body centred cubic crystals of Ti-10V-2Fe-3Al: A study via crystal plasticity finite element methods (CPFEM)

Metastable β titanium alloys are widely applied in many industries. These alloys can have plastic deformation via dislocation slip, twinning, stress-induced martensite (SIM), or a combination of these. These alloys fail in a ductile manner via a process of void nucleation, growth, and coalescence. Inherent defects, such as voids, are commonly attributed to poor mechanical properties. In this study, aspects of plastic anisotropy in damage accumulation are investigated for metastable crystals that deform by combined slip and SIM. The focus of this study is to understand the evolution of damage due to inherent voids in metastable Ti-10V-2Fe-3Al single crystals. This investigation is conducted using crystal plasticity-based 3D finite element (FE) calculations. A unit-cell FE model involving a spherical void is deformed under constant stress triaxiality and lode parameter. We investigated four triaxiality values at differing lode parameters in three crystal orientations. The void growth was found to be heavily dependent on crystal orientation at low triaxialities. At higher triaxialities, SIM is found to inhibit the void growth via accommodation of the required deformation in the surrounding material. Orientations aligned favourable with SIM undergo significantly less void growth. The accommodation of deformation in the surrounding matrix was found to help preserve the integrity of the void, preventing the localisation of deformation around the void. At lower lode parameter and at higher stress triaxiality this impedes the exponential growth of the void. While, at higher lode parameter with low triaxiality SIM was found to delay the collapse of the void into a crack like morphology. This study not only deepens our understanding of the mechanical behaviour of metastable β titanium alloys, but also unveils the complex interplay between inherent defects, stress-induced martensite, and slip-based plasticity within their crystalline structure, offering fresh perspectives on enhancing material performance.

Record High Thermoelectric Figure of Merit of a III-V Semiconductor InGaSb by Defects Engineering via the Addition of Excess Constituent Elements.

Materials with enhanced electron and reduced phonon transport properties are preferred for thermoelectric applications. The defect engineering process can optimize the interrelated electron and phonon transport properties to enhance thermoelectric performance. As the influence of various crystalline defects on the functional properties of materials is diverse, it is crucial to scale, optimize, and understand them experimentally. With this perspective, crystalline defects in InGaSb ternary alloys were engineered and their influence on the thermoelectric properties was studied experimentally. Crystalline defects such as point defects, dislocations, and compositional segregations were induced in In0.95Ga0.05Sb crystals by the addition of excess constituent elements, In, Ga, or Sb. The addition of excess Ga increased point defects, whereas excess Sb reduced dislocation densities. The thermoelectric figure of merit value (ZT) of In0.95Ga0.05Sb+Ga0.02 was recorded to be 0.87 at 573 K, which is the highest among other reported values of III-V semiconductors. The collective interactions of compositional segregations, point defects, and dislocations with electrons and phonons enhanced the ZT in this study.

Fine grains, dispersed phases and strong crystal defect interactions inducing excellent strength-ductility synergy in powder sintered Cu–18Sn-0.3Ti alloy via hot extrusion and solution treatment

In order to prepare the Cu–18Sn-0.3Ti alloy with excellent mechanical properties to realize the favorable collaborative deformation of Cu–18Sn-0.3Ti alloy and Nb in the preparation process of Nb3Sn superconducting wires by bronze method, the hot extrusion process of the Cu–18Sn-0.3Ti alloy prepared by Direct Current assisted Hot Pressed sintering based on micron atomized spherical alloy powders was systematically investigated by the combination of experiments and finite element simulation in this work. The ultimate tensile strength, yield strength and elongation can reach 683.5 MPa, 414.3 MPa and 33.3 %, respectively, through the optimization of hot extrusion parameters and subsequent solution treatment. The results show that hot extrusion with high strain rate induced the formation of fine α grains and dispersed δ phases. Especially, strong dislocations-annealing twins (ATs) interaction occurred, which was manifested as the pile-up of dislocations at twin boundaries of ATs, slippage of dislocations in multiple directions inside ATs and storage of dislocations inside ATs. Meanwhile, the high strain rate induced the formation of deformation twins inside partial grains. The grain refinement of α matrix, formation of dispersed δ phases and strong interactions of crystal defects were the main reasons for the strength-ductility enhancement of hot extruded samples, and laid an excellent microstructure foundation for further improving the mechanical properties of alloy by subsequent solution treatment. The results not only describe a feasible method for simultaneously enhancing the strength and ductility of Cu–18Sn-0.3Ti alloy, but also provide a theoretical guidance for the strength-ductility enhancement of multicomponent alloys.