Search Results (48)

The impact of 230-MeV Xe¹³² ion irradiation on the structural, optical, and luminescent properties of YAG:Ce single crystals is investigated over a fluence range of 10¹¹–10¹⁴ ions/cm². Optical absorption; cathodo-, X-ray, and photoluminescence; and X-ray diffraction are employed to analyze radiation-induced changes. Irradiation leads to the formation of Frenkel (F, F⁺) and antisite defects and attenuates Ce³⁺ emission (via enhanced nonradiative processes and Ce³⁺ → Ce⁴⁺ recharging). A redistribution between the fast and slow components of the Ce³⁺-emission is considered. Excitation spectra show the suppression of exciton-related emission bands, as well as a shift of the excitation onset due to increased lattice disorder. XRD data confirm partial amorphization and a high level of local lattice disordering, both increasing with irradiation fluence. These findings provide insight into radiation-induced processes in YAG:Ce, which are relevant for its application in radiation–hard scintillation detectors. Full article

FeCrAl alloys have garnered considerable attention as candidate cladding materials for light water reactors due to their promising mechanical stability and irradiation resistance. However, the response characteristics of these alloys to irradiation and the associated mechanisms remain poorly understood. This study provides atomistic insights into irradiation-induced defect formation and microstructural evolution in polycrystalline FeCrAl. Using the LAMMPS molecular dynamics code, displacement cascades were simulated under irradiation doses ranging from 0.05 dpa to 0.5 dpa while evaluating the dependencies on temperature and grain size. The interaction between pre-existing defects and irradiation-induced microstructures (point defects, dislocations, clusters, etc.) was visualized and analyzed visually and quantitatively. The results indicate that the irradiation dose increases the number of surviving Frenkel pairs, whereas elevated temperatures reduce their stability. The cluster fraction of interstitials increases with both irradiation dose and temperature, while that of vacancies decreases at higher temperatures due to their lower stability. In the initial phase of the displacement cascade, the density and distribution of dislocations evolve continuously until the annealing stage. The dislocation density at the end of the annealing phase decreases with increasing dose and temperature. The thickness of grain boundaries increases with the irradiation dose, and the regions adjacent to grain boundaries transform into an amorphous state at higher dose levels. As both the irradiation dose and temperature increase, the amorphization process accelerates, and smaller grain size leads to a greater degree of amorphization. Full article

The recovery of radiation damage induced by 231-MeV xenon ions with varying fluence (from 5 × 10¹¹ to 2 × 10¹⁴ cm⁻²) in α-Al₂O₃ (corundum) single crystals has been studied by means of isochronal thermal annealing of radiation-induced optical absorption (RIOA). The integral of elementary Gaussians (product of RIOA spectrum decomposition) OK has been considered as a concentration measure of relevant oxygen-related Frenkel defects (neutral and charged interstitial-vacancy pairs, F-H, F⁺-H⁻). The annealing kinetics of these four ion-induced point lattice defects has been modelled in terms of diffusion-controlled bimolecular recombination reactions and compared with those carried out earlier for the case of corundum irradiation by fast neutrons. The changes in the parameters of interstitial (mobile component in the recombination process) annealing kinetics—activation energy E and pre-exponential factor X—in ion-irradiated crystals are considered. Full article

A “thermal-annealing vacancy-filling” synthesis strategy was developed to engineer cobalt single-atom catalysts (Co-MoS₂/RGO) for exceptional hydrogen evolution reaction (HER) performance. By anchoring atomic Co onto Frenkel defect-engineered MoS₂ nanosheets supported by reduced graphene oxide (RGO), we achieved simultaneous optimization of catalytic stability, electrical conductivity, and active site accessibility. The optimized Co₃-MoS₂/RGO hybrid demonstrates remarkable alkaline HER activity, requiring only 94.0 mV overpotential to achieve 10 mA cm⁻² current density while maintaining excellent durability over extended operation. The atomically dispersed Co promoted HER kinetics through electronic structure modulation of MoS₂ basal planes, creation of catalytic active centers, and defect-mediated synergies. The RGO further contributed to performance enhancement by preventing nanosheet aggregation, facilitating charge transfer, and exposing active sites. This defect engineering strategy provides a facile method for developing cost-effective, stable, and high-performance electrocatalysts for sustainable hydrogen production. Full article

Intrinsic point defects in NpO₂ significantly impact its chemical properties, but their formation mechanisms are not fully understood. Using first-principles plane-wave pseudopotential methods, this study systematically investigates the formation processes of Schottky, Frenkel, and substitutional impurity defects under various oxygen environments. Results show that formation energies vary with valence states, oxygen environments, and Fermi energy, and reveal the presence of antisite defects. Schottky, Frenkel, and antisite defects are rare in oxygen-rich conditions, but new defect pairs emerge in anoxic environments, including Schottky defect {2V_Np³⁻: 3V_O²⁺}, Np-Frenkel defects {V_Np³⁻: Np_i³⁺} and {V_Np⁴⁺: Np_i⁴⁺}, and pairs {O_Np⁵⁺: Np_O⁵⁻} and {O_Np⁶⁺: Np_O⁶⁻}. These findings provide new perspectives for understanding the intrinsic point defects in NpO₂. Full article

A set of empirical pair interaction potentials for molecular dynamics (MD) modeling of the YPO₄ crystal is proposed. The parameters of the potentials, as well as the effective charges of the ions, are recovered based on experimental data on the lattice constants of YPO₄, as well as on the structure of the PO₄ complex within this crystal. Using these potentials, an MD simulation of YPO₄ crystallites isolated in vacuum is performed in the temperature range from 300 K to 2200 K. A quantitative agreement between the thermal expansion coefficient of the crystal and experimental data is obtained. Simulation of the formation of Frenkel defects in the yttrium, oxygen, and phosphorus sublattices is carried out. The formation energy of the Frenkel defects in the oxygen and yttrium sublattices is in quantitative agreement with ab initio calculations. Full article

Na₃V₂(PO₄)₃ (NVP), a NASICON-type material, has gained attention as a promising battery cathode owing to its high sodium mobility and excellent structural stability. Using computational simulation techniques based on classical potentials and density functional theory (DFT), we examine the defect characteristics, diffusion mechanisms, and dopant behavior of the NVP. The study found that the Na Frenkel defect is the most favorable intrinsic defect, supporting the desodiation process necessary for capacity and enabling vacancy-assisted Na-ion migration. The Na migration is anticipated through a long-range zig-zag pathway with an overall activation energy of 0.70 eV. K and Sc preferentially occupy Na and V sites without creating charge-compensating defects. Substituting Mg at the V site can simultaneously increase Na content by forming interstitials and reducing the band gap. Additionally, doping Ti at the V site promotes the formation of Na vacancies necessary for vacancy-assisted migration, leading to a notable improvement in electronic conductivity. Full article

The obtention of luminescent SiO_xC_y:H thin films deposited by the HW-CVD technique is reported here. We study the effect of different monomethyl-silane (MMS) flow rates on the films properties. An increase in the emission bandwidth and a red-shift was observed when the MMS flow increased. The luminescence was related to optical transitions in band tail states and with less contribution from quantum confinement effects. After, the films were annealed at 750 °C in nitrogen. The annealed film deposited at the highest MMS flow showed an emission spectrum like the as-deposited film, suggesting the same emission mechanisms. By contrast, the annealed film deposited at the lowest MMS flow showed two emission bands. These bands are due to the activation of radiative defects related to oxygen-deficient centers. MOS-like structures were fabricated as electroluminescent devices using the annealed films. Only the structure of the film with the highest carbon content showed light emission in a broad band in the visible spectrum region in forward bias, with a maximum centered close to 850 nm. The light emission mechanism was related to electron thermalization in the band tail states and a direct hole injection into deep states. The trap-assisted tunneling, Poole–Frenkel emissions and Fowler–Nordheim tunneling were proposed as the charge transport mechanism. Full article

In this study, molecular dynamics (MD) simulations were used to investigate how alloying tungsten (W) with molybdenum (Mo) and local strain affect the primary defect formation and interstitial dislocation loops (IDLs) in W–Mo alloys. While the number of Frenkel pairs (FPs) in the W–Mo alloy is similar to pure W, it is half that of pure Mo. The W–20% Mo alloy, chosen for further analysis, showed minimal FP variance after collision cascades induced by primary knock-on atoms (PKAs) at 10 to 80 keV. The research examined hydrostatic strains from −1.4% to 1.6%, finding that higher strains correlated with increased FP counts and cluster formation, including IDLs. The following two types of IDLs were identified: majority ½ <111> loops as well as <100> IDLs that formed within the initial picoseconds of the simulations under higher tensile strain (1.6%) and larger PKA energies (80 keV). The strain effects also correlated with changes in threshold displacement energy (TDE), with higher FP formation under tensile strain. This study highlights the impact of strain and alloying on radiation damage, particularly in low-temperature, high-energy environments. Full article

Tetrasodium silicate (Na₄SiO₄) has emerged as a promising candidate for battery applications due to its favorable ionic transport properties. Atomic-scale simulations employing classical pair potentials have elucidated the defect mechanisms and ion migration dynamics in Na₄SiO₄. The Na Frenkel defect, characterized by the creation of a Na vacancy and an interstitial Na⁺ ion, is identified as the most energetically favorable defect process, facilitating efficient vacancy-assisted Na⁺ ion migration. This process results in three-dimensional ion diffusion with a low activation energy of 0.55 eV, indicating rapid ion movement within the material. Among monovalent dopants (Li⁺, K⁺, and Rb⁺), K⁺ was found to be the most advantageous for substitution on the Na site. For trivalent doping, Al is the most favorable on the Si site, generating additional Na⁺ ions and potentially enhancing ionic conductivity. Ge was identified as a promising isovalent dopant for the Si site. These theoretical findings suggest that Na₄SiO₄ could offer high ionic conductivity and stability when optimized through appropriate doping. Experimental validation of these predictions could lead to the development of advanced battery materials with improved performance and durability. Full article

The radiation-induced optical absorption at 1.5–5.5 eV (up to the beginning of fundamental absorption) has been analyzed in CVD diamond disks exposed to 231-MeV ¹³²Xe ions with four fluences from 10¹² to 3.8 × 10¹³ cm⁻². The 5 mm diameter samples (thickness 0.4 mm) were prepared by Diamond Materials, Freiburg (Germany); the average grain size at growth site was around 80 μm; and the range of xenon ions was R = 11.5 μm. The intensity of several bands grows with ion fluence, thus confirming the radiation-induced origin of the defects responsible for these bands. The recovery of radiation damage has been investigated via isochronal (stepwise) thermal annealing procedure up to 650 °C, while all spectra were measured at room temperature. Based on these spectra, the annealing kinetics of several defects, in particular carbon vacancies (GR1 centers with a broad band ~2 eV) and complementary C-interstitial-related defects (~4 eV), as well as impurity-related complex defects (narrow bands around 2.5 eV) have been constructed. The experimental kinetics have also been analyzed in terms of the diffusion-controlled bimolecular reactions. The migration energies of tentatively interstitial atoms (mobile components in recombination process) are obtained, and their dependence on the irradiation fluences is discussed. Full article

In our study, we utilize molecular dynamics simulations, specifically through the Reactive Empirical Bond Order, to unravel atomic-scale dynamics in graphite, an essential component in many advanced technologies, under varying irradiation scenarios. We shed light on the behavior of graphite when exposed to Primary Knock-on Atom (PKA) energies of 10, 20, 40, and 80 keV. The findings highlight the radiation vulnerability of graphite, especially when influenced by hydride inclusion. Both pristine graphite and its hydride variant exhibited an increase in Frenkel pairs (FPs) with escalating PKA energies. Notably, carbon PKAs manifested significant FP effects, whereas hydrogen PKAs influenced defect formation through variable diffusivity. In tested radiation scenarios, particularly in Mode C and the R1 region, cascade patterns identified distinct defect forms of diamond-like and elongated-diamond-like shapes, distinct from the typical PKA collision clusters. Furthermore, our cascade findings emphasize the formation of three-coordinated graphite rings, particularly as PKA energies increase. The graphite population statistics reveal a decline in threefold-coordinated atoms and an increase in other types of defects, with 7-carbon atom rings being the most common. Our research highlights the significance of understanding three-coordinated graphite rings, especially as PKA energies rise. Graphite population statistics reveal a decline in threefold-coordinated atoms and a rise in other defects. Notably, 7-carbon atom rings are the most common. From a clustering perspective, self-interstitial atom (SIA) clusters predominated in pristine graphite, while this trend balanced in the hydride variant. Our research highlights the importance of understanding atomic behaviors in graphite under several radiation scenarios. This knowledge is needed for advancing reliable and efficient technological applications, particularly in the field of nuclear technology. Our research underscores the need to understand atomic behaviors in graphite under radiation, paving the way for detailed study on reliable efficient technological applications. Full article

High-entropy alloys (HEAs) attract much attention as possible radiation-resistant materials due to their several unique properties. In this work, the generation and evolution of the radiation damage response of an FeNiCrCoCu HEA and bulk Ni in the early stages were explored using molecular dynamics (MD). The design, concerned with investigating the irradiation tolerance of the FeNiCrCoCu HEA, encompassed the following: (1) The FeNiCrCoCu HEA structure was obtained through a hybrid method that combined Monte Carlo (MC) and MD vs. the random distribution of atoms. (2) Displacement cascades caused by different primary knock-on atom (PKA) energy levels (500 to 5000 eV) of the FeNiCrCoCu HEA vs. bulk Ni were simulated. There was almost no element segregation in bulk FeNiCrCoCu obtained with the MD/MC method by analyzing the Warren–Cowley short-range order (SRO) parameters. In this case, the atom distribution was similar to the random structure that was selected as a substrate to conduct the damage cascade process. A mass of defects (interstitials and vacancies) was generated primarily by PKA departure. The number of adatoms grew, which slightly roughened the surface, and the defects were distributed deeper as the PKA energy increased for both pure Ni and the FeNiCrCoCu HEA. At the time of thermal spike, one fascinating phenomenon occurred where the number of Frenkel pairs for HEA was more than that for pure Ni. However, we obtained the opposite result, that fewer Frenkel pairs survived in the HEA than in pure Ni in the final state of the damage cascade. The number and size of defect clusters grew with increasing PKA energy levels for both materials. Defects were suppressed in the HEA; that is to say, defects were “cowards”, behaving in an introverted manner according to the anthropomorphic rhetorical method. Full article

The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron Gaussian-type basis set, and the Crystalcomputer code. The exciton energy in alkali halides is sufficient to create lattice defects, such as F–H Frenkel defect pairs, resulting in a relatively high concentration of single defects and their complexes. Here, we consider eight defects: the electronic ${\mathrm{F}}^{+}$- and F-centers (bromine vacancy without and with trapped electrons) and their dimers; hole H-center (neutral bromine atom forming the dumbbell ion with a regular ${\mathrm{B}\mathrm{r}}^{-}$ ion.); ${\mathrm{V}}_K$-center (${\mathrm{B}\mathrm{r}}_2^{-}$ molecular ion consisting of a hole and two regular ions); and two complex ${\mathrm{B}\mathrm{r}}_3^{-}$ defects, combinations of several simple defects. The local geometry and the charge- and spin-density distributions of all defects are analyzed. Every defect shows its characteristic features in Raman spectra, and their comparison with available experimental data is discussed. Full article

SiC devices have been typically subjected to extreme environments and complex stresses during operation, such as intense radiation and large diurnal amplitude differences on the lunar surface. Radiation displacement damage may lead to degradation or failure of the performance of semiconductor devices. In this paper, the effects of temperature and incidence angle on the irradiation cascade effect of 6H-SiC were investigated separately using the principles of molecular dynamics. Temperatures were set to 100 K, 150 K, 200 K, 250 K, 300 K, 350 K, 400 K and 450 K. The incidence direction was parallel to the specified crystal plane, with angles of 8°, 15°, 30°, 45°, 60° and 75° to the negative direction of the Z-axis. In this paper, the six types of defects were counted, and the microscopic distribution images and trajectories of each type of defect were extracted. The results show a linear relationship between the peak of the Frenkel pair and temperature. The recombination rate of Frenkel pairs depends on the local temperature and degree of aggregation at the center of the cascade collision. Increasing the angle of incidence first inhibits and then promotes the production of total defects and Frenkel pairs. The lowest number of total defects, Frenkel pairs and antisite defects are produced at a 45° incident angle. At an incidence angle of 75°, larger size hollow clusters and anti-clusters are more likely to appear in the 6H-SiC. Full article