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Correction for ‘A hole-transport material that also passivates perovskite surface defects for solar cells with improved efficiency and stability’ by Xiaoming Zhao et al. , Energy Environ. Sci. , 2020, 13 , 4334–4343, https://doi.org/10.1039/D0EE01655A.
A new self-adaptive reconstruction method based on local atomic structure at any given molecular dynamics (MD) step has been developed in this article. The method can be used in Wigner–Seitz defect analysis approach to correctly and efficiently explore the information of both point defects and complex defect clusters (e.g. dislocation loops and voids) formed after a displacement cascade where the cascade interacts with grain boundaries and/or dislocations. The algorithm and validation are provided in detail. Results for identification of radiation defects during and after cascades interacting with a dislocation network show that the new method can well recognize all simple and complex defects and defect clusters. Thus, this new method provides a totally new way to explore the density and size of radiation defects at atomic scale after complex MD evolution processes, providing correct information to understand and predict radiation damage in materials through atomic simulations.
In ab initio studies of carrier-capture processes in defective semiconductor materials, the single-effective-mode formalism and the static-coupling approximation have become the predominant theoretical approaches for determining carrier-capture coefficients. The single-mode formalism relies on accurate nonequilibrium defect energies obtained from density-functional theory (DFT), where required inputs are a series of configurationally displaced, defect-containing supercells obtained using an interpolative ansatz, and where the DFT outputs are corresponding total energies that have traditionally been postprocessed using a long-established ground-state formulation of finite-size corrections and defect-formation energies. This formulation remains commonly used even though the defects that form a configuration-coordinate (CC) diagram typically exist as structures that are displaced from the ground state. To remedy this inconsistency, Kumagai has recently proposed novel methods for implementing finite-size corrections specifically intended for DFT calculations of the defect energies used to construct CC diagrams and implement the single-mode formalism [Y. Kumagai, Phys. Rev. B 107, L220101 (2023)]. Kumagai's approach builds on the latest finite-size-correction methods introduced to describe vertical charge-state transitions for charge-localizing point defects in semiconductors and insulators [T. Gake et al., Phys. Rev. B 101, 020102 (2020); S. Falletta et al., Phys. Rev. B 102, 041115 (2020)]. The newly identified finite-size artifact treated in these studies is the polarization charge induced on a configurationally frozen defect and its subsequent interaction with a vertical transition in charge state. In this work, we evaluate Kumagai's proposed methodology by applying it in a high-precision DFT study of carrier capture by substitutional C N in GaN, a well-characterized and technologically relevant defect and material. We have rigorously calculated C N defect energies across various supercell sizes for each defect configuration and charge state on the hole-capture CC diagram of C N (𝑞=−1), enabling a direct comparison of the slopes of the defect energies versus inverse cell size with those predicted by Kumagai. The most consequential prediction of Kumagai's method is that these slopes distinctly vary as the square of the linear-interpolation parameter used to construct the nonequilibrium defect configurations. Our results quantitatively support this prediction. Moreover, with these new finite-size corrections and multiple-cell-size DFT calculations in place, we find that the classical energy barrier for hole capture by C N (𝑞=−1) in GaN decreases to 0.092–0.127 eV. This finding confirms the recent ≈ 0.1 eV prediction of Reshchikov based on the weak temperature dependence for hole capture observed in photoluminescence experiments [M. A. Reshchikov, J. Appl. Phys. 129, 121101 (2021)]. These results stand in stark contrast to previously calculated barriers of 0.486 and 0.73 eV, which also used the single-mode formalism but were obtained by instead using ground-state-based finite-size corrections. Our reduced classical barrier for capture increases the temperature-dependent hole-capture coefficient of a C N (𝑞=−1) defect by more than two to four orders of magnitude for temperatures of 100–600 K, compared to the previous 0.486 eV results. While other defects may not be as dramatically affected as here, we suggest that incorporating proper finite-size corrections for the vertical-transition-like states embedded within CC diagrams is an essential, yet previously unrecognized, component of accurate modeling of carrier-capture when using the single-effective-mode formalism.
Direct recycling of lithium-ion battery cathodes offers considerable appeal over metallurgical approaches. Here, we demonstrate a mediated electrochemical method for direct regeneration of degraded LiFePO 4 (LFP). The approach uses a redox mediator, iron propylenediamine tetraacetate, that undergoes electrochemical reduction and is circulated through an external reservoir, where it supplies the electrons needed to regenerate LFP in the presence of Li + ions derived from LiOH oxidation. Rapid outer-sphere electron transfer is observed from the mediator to the degraded LFP material. This feature, together with good aqueous solubility of the mediator (0.3 M), supports current densities up to 100 mA/cm 2 , and this electrochemical recycling process is demonstrated on 100 g scale. 57 Fe Mössbauer spectroscopy is used to monitor the correction of structural defects in the degraded LFP, providing the basis for regeneration of LFP that matches the electrochemical performance of pristine LFP.
Tyrosyl DNA phosphodiesterase 1 (TDP1) and DNA Ligase IIIα (LigIIIα) are key enzymes in single-strand break (SSB) repair. TDP1 removes 3'-tyrosine residues remaining after degradation of DNA topoisomerase (TOP) 1 cleavage complexes trapped by either DNA lesions or TOP1 inhibitors. It is not known how TDP1 is linked to subsequent processing and LigIIIα-catalyzed joining of the SSB. Here we define a direct interaction between the TDP1 catalytic domain and the LigIII DNA-binding domain (DBD) regulated by conformational changes in the unstructured TDP1 N-terminal region induced by phosphorylation and/or alterations in amino acid sequence. Full-length and N-terminally truncated TDP1 are more effective at correcting SSB repair defects in TDP1 null cells compared with full-length TDP1 with amino acid substitutions of an N-terminal serine residue phosphorylated in response to DNA damage. TDP1 forms a stable complex with LigIII 170-755 , as well as full-length LigIIIα alone or in complex with the DNA repair scaffold protein XRCC1. Small-angle X-ray scattering and negative stain electron microscopy combined with mapping of the interacting regions identified a TDP1/LigIIIα compact dimer of heterodimers in which the two LigIII catalytic cores are positioned in the center, whereas the two TDP1 molecules are located at the edges of the core complex flanked by highly flexible regions that can interact with other repair proteins and SSBs. As TDP1and LigIIIα together repair adducts caused by TOP1 cancer chemotherapy inhibitors, the defined interaction architecture and regulation of this enzyme complex provide insights into a key repair pathway in nonmalignant and cancer cells.
The adaptive solution of the Navier-Stokes equations depends upon the successful interaction of three key elements: (1) the ability to flexibly select grid length scales in composite grids, (2) the ability to efficiently control residual error in composite grids, and (3) the ability to define reliable, convenient error norms to guide the grid adjustment and optimize the residual levels relative to the local truncation errors. An initial investigation was conducted to explore how to approach developing these key elements. Conventional error assessment methods were defined and defect and deferred correction methods were surveyed. The one dimensional potential equation was used as a multigrid test bed to investigate how to achieve successful interaction of these three key elements.
Method identifies and corrects mosaic image faults in solid state visual displays and opto-electronic presentation systems. Composite video signals containing faults due to defective sensing elements are corrected by a memory unit that contains the stored fault pattern and supplies the appropriate fault word to the blanking circuit.
The problem of how defect concentrations produced in a shock experiment affect the isothermal equation of state is considered. From the few experimental results available that bear directly on this question, it appears the effect could be substantial, i.e., the pressure in material free of defects may be 10-25% lower at a given volume than the isothermal pressure deduced from Hugoniot data on the assumption that defects are negligible in the shocked material. This correction caused by the presence of defects is called the defect pressure.
A numerical algorithm is described that enables the correction of energy shadowing during the ultrasonic testing of bulk materials. In the conventional method, an ultrasonic transducer transmits sound waves into a material that is immersed in water so that discontinuities such as defects can be revealed when the waves are reflected and then detected and displayed graphically. Since a defect that lies behind another defect is shadowed in that it receives less energy, the conventional method has a major drawback. The algorithm normalizes the energy of the incoming wave by measuring the energy of the waves reflected off the water/air interface. The algorithm is fast and simple enough to be adopted for real time applications in industry. Images of material defects with the shadowing corrections permit more quantitative interpretation of the material state.
Attention is given to a numerical algorithm that, via signal processing, enables the dynamic correction of the shadowing effect of reflections on ultrasonic displays. The algorithm was applied to experimental data from graphite-epoxy composite material immersed in a water bath. It is concluded that images of material defects with the shadowing corrections allow for a more quantitative interpretation of the material state. It is noted that the proposed algorithm is fast and simple enough to be adopted for real time applications in industry.
Recent advances in modeling languages have made it feasible to formally specify and analyze the behavior of large system components. Synchronous data flow languages, such as Lustre, SCR, and RSML-e are particularly well suited to this task, and commercial versions of these tools such as SCADE and Simulink are growing in popularity among designers of safety critical systems, largely due to their ability to automatically generate code from the models. At the same time, advances in formal analysis tools have made it practical to formally verify important properties of these models to ensure that design defects are identified and corrected early in the lifecycle. This report describes how these tools have been applied to the ADGS-2100 Adaptive Display and Guidance Window Manager being developed by Rockwell Collins Inc. This work demonstrates how formal methods can be easily and cost-efficiently used to remove defects early in the design cycle.
In materials, point defects often control or modify functional properties. To predict the performance of materials intended for application in optoelectronic devices, it is imperative to understand the properties of those point defects. For the first time, all six intrinsic defects of GaAs, a key optoelectronics material, and their charge transition levels are calculated using density functional theory with the HSE06 functional. For comparison, both PBE and r 2 SCAN calculations are also carried out. The HSE06 results are found to be in better agreement with experimental data than previous calculations. In conclusion, the importance of using the exact electron exchange present in hybrid functionals and larger supercells to accurately determine defect levels and ground state defect configurations is demonstrated.
Kevlar-49 fairing panels were inspected and found to be performing satisfactorily after two years flight service on an Eastern and an Air Canada L-1011. Six panels are on each aircraft including sandwich and solid laminate wing-body panels, and 300 F service aft engine fairings. Some of the panels were removed from the aircraft to permit inspection of inner surfaces and fastener hole conditions. Minor defects such as surface cracks due to impact damage, small delaminated areas, elongation and fraying of fastener holes, were noted. None of these defects were considered serious enough to warrant corrective action in the opinion of airline personnel. The defects are typical for the most part of defects noted on similar fiberglass parts.
Abstract Additive manufacturing of metallic materials holds the potential to revolutionize the fabrication of functional devices unattainable via traditional methods. Despite recent advancements, printing metallic materials typically requires thermal processing at elevated temperatures to form dense structures with desired properties, which presents a major challenge for direct printing and integration with temperature‐sensitive materials. Herein, a unique co‐jet printing (CJP) method is reported integrating an aerosol jet and a non‐thermal, atmospheric pressure plasma jet to enable concurrent aerosol deposition of metal nanoparticle inks and in situ sintering at ambient temperature. A machine learning algorithm is integrated with the CJP to perform real‐time defect detection and autonomous correction, enhancing the yield of printed films with high electrical conductivity from 44% to 94%. Concurrent printing and sintering eliminate the need for post‐printing processing, reducing the overall manufacturing time by multiple folds depending on product size. CJP enables direct printing of functional devices on a variety of temperature‐sensitive materials including biological materials. Direct printing of hydration sensors on living plant leaves is demonstrated for long‐duration monitoring of hydration level in the plant. The versatile CJP method opens tremendous opportunities to harmoniously integrate abiotic and biotic materials for emerging applications in wearable/implantable devices and biohybrid systems.
The L 2,3 -edge X-ray absorption spectra of late transition metals such as Cu, Ag, and Au exhibit absorption onsets lower in energy for higher oxidation states, which is at odds with the measured spectra of earlier transition metals. Time-dependent density functional theory calculations for Cu 2+ /Cu + reveal a larger 2p core-exciton binding energy for Cu 2+ , overshadowing shifts in single-particle excitation energies with respect to Cu + . Finally, we explore this phenomenon in a Cu + metal–organic framework with ~12% Cu 2+ defects and find that corrections with self-consistent excited-state total energy differences provide accurate XAS peak alignment.
A legacy FORTRAN 77 implementation of the Baer–Nunziato two-phase mixture theory for deflagration-to-detonation transition (DDT) in reactive granular materials—hereafter the XDDT (eXplosive DDT) code—has been modularized to Fortran 90 with modular structure, external input files, and adaptive mesh capability. During validation, two code defects were identified and corrected: an inconsistency in the nodal solid pressure evaluation and a nonphysical burn-front tracking criterion. The ignition criterion was also corrected to use the granular surface temperature from the interface heat transfer model, matching the original Baer implementation. An initial attempt to validate against Figure 3 of the original Baer and Nunziato (1986) paper revealed that the code’s detonation velocity on a 201-node mesh (5.5 km/s) was approximately 21% below the expected Chapman–Jouguet value for 70% TMD HMX (∼7 km/s). Validation was redirected to the piston-driven DDT experiments of McAfee et al. (1989), Shot B-9036, for which well-characterized ionization-pin data are available. With the compaction-burn coefficient calibrated to 𝐶 𝛼 = 75, the XDDT code reproduces the DDT transition time to within 0.4% and produces a steady-state detonation velocity within 4% of the McAfee experimental value of 6.36 km/s. The burn model was generalized to support pressure-dependent exponents, enabling application to nitrocellulose-based ball propellants (TS3659) with a cube-root pressure dependence. Validation against the Sandusky/Baer PDC82 piston-impact experiment yielded a reactive wave velocity of 2.3–2.8 km/s, in good agreement with the experimental value of ∼2.2 km/s, and wave coalescence within 5% of the experimental timing. The mathematical model, input parameter requirements, and a roadmap for extending XDDT to PETN with an autocatalytic burn model are presented.
The RECA internship program provides Colombian students with an opportunity to enhance their research skills in Astronomy, Astrophysics, and Cosmology. During this three-month program, our main objective was to study the Photon Transfer Curves (PTC) of the Vera C. Rubin Observatory, specifically the gain, and to compare it with the gain obtained through pairs of flats. Overall, the study of PTCs is crucial in understanding the performance of detectors and instruments used in Astronomy. The Vera C. Rubin Observatory is an important facility that will enable researchers to carry out a wide range of studies in this field, making it essential to investigate its gain performance. We used run 13144 to construct the PTCs and 13186 to analyze the crosstalk. We employed the LSST Science Pipelines (also known as the DM stack), a software under development for this observatory, which performs all the necessary reductions for the construction of the PTCs. We also used simulations to replicate the observed effects. Initially, we found a 5% difference between the gain calculated by PTC and pairs of flats for a flow range between 5000 and 10000 ADU. Simulations showed that this difference was due to the handling of statistics and the assumption that the distribution following the Lupton equation is Gaussian. We found an error interval for this flow region based on the vendor, with (1.8 ± 0.7, 4.1 ± 0.9) % for E2V and (0.85 ± 0.7, 2.2 ± 0.9) % for ITL. From the PTC, we also obtained the average Full Well Capacity of LSSTCam as 130000 ± 10000$ electrons. We identified a list of segments where we found differences with the results obtained by SLAC National Acceleration Laboratory in PTC parameters, low saturation level, or other defects. We detected and corrected the effect of statistics in the gain calculation using pairs of flats and proposed a code change, which was implemented in the pipeline software. We do not recommend correcting for crosstalk as it does not significantly affect the parameters and does not change the shape of the PTC. However, the opposite is true for the nonlinearity correction.
Kevlar-49 fairing panels, installed as flight service components on three L-1011s, were inspected after four years' service, and found to be performing satisfactorily. The Kevlar-49 components were all found to be performing satisfactorily in service with no major problems, or any condition requiring corrective action. The only defects noted were minor impact damage, and a minor degree of fastener hole fraying and elongation. These are for the most part comparable to damage noted on fiberglass fairings. A concurrent investigation was conducted on Kevlar-49/epoxy coupons exposed to an outdoor environment over a three year period at various locations providing a variety of climatic conditions. Weight changes and retention of mechanical properties were determined after one and three years exposure. A net weight loss occurred due to ultraviolet effects on the unpainted specimens. Mechanical property retentions were satisfactory with most specimens retaining well over 80% of their original value.