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At least 1,297 records · Page 72

Comparison of PsbQ and Psb27 in photosystem II provides insight into their roles

Photosystem II (PSII) catalyzes the oxidation of water at its active site that harbors a high-valent inorganic Mn 4 CaO x cluster called the oxygen-evolving complex (OEC). Extrinsic subunits generally serve to protect the OEC from reductants and stabilize the structure, but diversity in the extrinsic subunits exists between phototrophs. Recent cryo-electron microscopy experiments have provided new molecular structures of PSII with varied extrinsic subunits. We focus on the extrinsic subunit PsbQ, that binds to the mature PSII complex, and on Psb27, an extrinsic subunit involved in PSII biogenesis. PsbQ and Psb27 share a similar binding site and have a four-helix bundle tertiary structure, suggesting they are related. Here, we use sequence alignments, structural analyses, and binding simulations to compare PsbQ and Psb27 from different organisms. We find no evidence that PsbQ and Psb27 are related despite their similar structures and binding sites. Evolutionary divergence within PsbQ homologs from different lineages is high, probably due to their interactions with other extrinsic subunits that themselves exhibit vast diversity between lineages. This may result in functional variation as exemplified by large differences in their calculated binding energies. Psb27 homologs generally exhibit less divergence, which may be due to stronger evolutionary selection for certain residues that maintain its function during PSII biogenesis which is consistent with their more similar calculated binding energies between organisms. Previous experimental inconsistencies, low confidence binding simulations, and recent structural data suggest that Psb27 is likely to exhibit flexibility that may be an important characteristic of its activity. Furthermore, the analysis provides insight into the functions and evolution of PsbQ and Psb27, and an unusual example of proteins with similar tertiary structures and binding sites that probably serve different roles.

59 BASIC BIOLOGICAL SCIENCES↗

Comparing approaches for introducing polycyclic aromatic hydrocarbons to Ge(001) to seed graphene nanoribbon synthesis by CH 4 chemical vapor deposition

Here, we evaluate two approaches for introducing polycyclic aromatic hydrocarbons (PAHs) to a graphene catalyst substrate as part of a two-step chemical vapor deposition (CVD) process for growing graphene nanoribbons (GNRs). In this process, PAHs first form graphene-like seeds on Ge, and then GNRs are subsequently evolved from these PAH-derived seeds via substrate-mediated anisotropic growth kinetics during the CVD of CH4. The first seeding approach sublimes controlled doses of PAH thin films into the CVD chamber, while the second delivers PAHs directly from the vapor phase at set concentrations. Using these two approaches, we measure the dependence of GNR density on PAH dose and compare the experimental results with predictions from a rate model of PAH diffusion, desorption, and clustering. We find that PAHs that more strongly adsorb to the catalyst surface (generally larger PAHs) desirably remain more individualized prior to GNR evolution whereas smaller, more weakly bound PAHs aggregate into larger clusters with various sizes on Ge that are undesirable for synthesizing more monodisperse GNRs. As a result, this work is important because it offers a framework that enables the rational selection and design of seed molecules, advancing anisotropic GNR CVD synthesis.

CVD↗

Vortex Flow and Cavitation in Liquid Injection: A Comparison between High-Fidelity CFD Simulations and Experimental Visualizations on Transparent Nozzle Replicas

Experimental instantaneous shadowgraph visualizations on transparent glass nozzle replicas of high-pressure fuel injectors have been used to validate a novel in-house high-fidelity LES-VOF multiphase solver, to study the evolution of vortex flow and fuel cavitation. Both experiments and simulations capture the formation of an unsteady vapor structure inside the nozzle volume, which is referred to as 'string-cavitation'; strings are found at the core of the recirculation zones. Furthermore, high-fidelity simulations provide a very detailed insight into the vortex generation in the injector nozzle; strings appear within the time scales that are relevant for fast injection events (on the order of 0.1 milliseconds) and, for the problem under consideration, their generation seems mostly related to the flow pattern in the sac. It is also shown that vortexes interact, merge till they disrupt and favor the temporary inception of shear cavitation.

3-phase LES-VOF solver↗

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

In this work, an investigation of supercritical water is presented combining inelastic and deep inelastic neutron scattering experiments and molecular dynamics simulations based on a machine-learned potential of ab initio quality. The local hydrogen dynamics is investigated at 250 bar and in the temperature range of 553–823 K, covering the evolution from subcritical liquid to supercritical gas-like water. The evolution of libration, bending, and stretching motions in the vibrational density of states is studied, analyzing the spectral features by a mode decomposition. Moreover, the hydrogen nuclear momentum distribution is measured, and its anisotropy is probed experimentally. It is shown that hydrogen bonds survive up to the higher temperatures investigated, and we discuss our results in the framework of the coupling between intramolecular modes and intermolecular librations. Results show that the local potential affecting hydrogen becomes less anisotropic within the molecular plane in the supercritical phase, and we attribute this result to the presence of more distorted hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗

Decoupling electrode kinetics to elucidate reaction mechanisms in alkaline water electrolysis

Alkaline water electrolysis (AWE) presents key advantages, including reduced material costs, enhanced operational stability, and compatibility with non-precious metal catalysts, positioning it as a scalable route for hydrogen production. In this study, we introduce a minimally invasive single-cell configuration incorporating a reference electrode via diaphragm extension to form an internal ion channel. This setup, combined with an interfaced potentiostat and auxiliary electrometer, enables real-time, independent monitoring of anode and cathode behavior, offering high-resolution electrochemical diagnostics. While it is well established that the hydrogen evolution reaction (HER) exhibits sluggish kinetics in alkaline media, our study reveals that this limitation persists even in practical AWE systems where nickel-based substrates are used as electrodes. This observation is supported by both experimental data and voltage breakdown modeling. Arrhenius-type analysis reveals that localized electric fields induced by catalysts shift the reaction kinetics from classical Butler–Volmer behavior toward a Marcus-like regime, where interfacial molecular dynamics and bimolecular charge transfer dominate. We propose a semi-empirical model and a surficial reaction mechanism to describe these dynamics. This work underscores the critical need for cathode innovation and provides a rational framework for designing advanced catalysts and electrode architectures to optimize AWE performance.

08 HYDROGEN↗

Nucleation kinetics model for primary crystallization in Al–Y–Fe metallic glass

The high density of aluminum nanocrystals (>10 21 m -3 ) that develop during the primary crystallization in Al-based metallic glasses indicates a high nucleation rate (~10 18 m -3 s -1 ). Several studies have been advanced to account for the primary crystallization behavior, but none have been developed to completely describe the reaction kinetics. Recently, structural analysis by fluctuation electron microscopy has demonstrated the presence of the Al-like medium range order (MRO) regions as a spatial heterogeneity in as-spun Al 88 Y 7 Fe 5 metallic glass that is representative for the class of Al-based amorphous alloys that develop Al nanocrystals during primary crystallization. From the structural characterization, an MRO seeded nucleation configuration is established, whereby the Al nanocrystals are catalyzed by the MRO core to decrease the nucleation barrier. The MRO seeded nucleation model and the kinetic data from the delay time (τ) measurement provide a full accounting of the evolution of the Al nanocrystal density (N v ) during the primary crystallization under isothermal annealing treatments. Moreover, the calculated values of the steady state nucleation rates (J ss ) predicted by the nucleation model agree with the experimental results. Moreover, the model satisfies constraints on the structural, thermodynamic, and kinetic parameters, such as the critical nucleus size, the interface energy, and the volume-free energy driving force that are essential for a fully self-consistent nucleation kinetics analysis. In conclusion, the nucleation kinetics model can be applied more broadly to materials that are characterized by the presence of spatial heterogeneities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Imprints of light dark matter on the evolution of cosmic neutrinos

Neutrinos are often considered as a portal to new physics beyond the Standard Model (SM) and might possess phenomenologically interesting interactions with dark matter (DM). Here, this paper examines the cosmological imprints of DM that interacts with and is produced from SM neutrinos at temperatures below the MeV scale. We take a model-independent approach to compute the evolution of DM in this framework and present analytic results which agree well with numerical ones. Both freeze-in and freeze-out regimes are included in our analysis. Furthermore, we demonstrate that the thermal evolution of neutrinos might be substantially affected by their interaction with DM. We highlight two distinctive imprints of such DM on neutrinos: (i) a large, negative contribution to N eff , which is close to the current experimental limits and will readily be probed by future experiments; (ii) spectral distortion of the cosmic neutrino background (CνB) due to DM annihilating into neutrinos, a potentially important effect for the ongoing experimental efforts to detect CνB.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Speckle correlation as a monitor of X-ray free-electron laser induced crystal lattice deformation

X-ray free-electron lasers (X-FELs) present new opportunities to study ultrafast lattice dynamics in complex materials. While the unprecedented source brilliance enables high fidelity measurement of structural dynamics, it also raises experimental challenges related to the understanding and control of beam-induced irreversible structural changes in samples that can ultimately impact the interpretation of experimental results. This is also important for designing reliable high performance X-ray optical components. In this work, X-FEL beam-induced lattice alterations are investigated by measuring the shot-to-shot evolution of near-Bragg coherent scattering from a single crystalline germanium sample. It is shown that X-ray photon correlation analysis of sequential speckle patterns measurements can be used to monitor the nature and extent of lattice rearrangements. Additionally, abrupt, irreversible changes are observed following intermittent high-fluence monochromatic X-ray pulses, thus revealing the existence of a threshold response to X-FEL pulse intensity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The eco-evolutionary role of fire in shaping terrestrial ecosystems

Fire is an inherently evolutionary process, even though much more emphasis has been given to ecological responses of plants and their associated communities to fire. Here, in this work, we synthesize contributions to a Special Feature entitled ‘Fire as a dynamic ecological and evolutionary force’ and place them in a broader context of fire research. Topics covered in this Special Feature include a perspective on the impacts of novel fire regimes on differential forest mortality, discussions on new approaches to investigate vegetation-fire feedbacks and resulting plant syndromes, synthesis of fire impacts on plant–fungal interactions, and a meta-analysis of arthropod community responses to fire. We conclude by suggesting pathways forward to better understand the ecological and evolutionary consequences of fire. These include developing ecological and evolutionary databases for fire ecology, integrating hierarchical genetic structure or phylogenetic structure, and developing new experimental frameworks that limit context-dependent outcomes.

54 ENVIRONMENTAL SCIENCES↗

Solid surface combustion experiment flame spread in a quiescent, microgravity environment implications of spread rate and flame structure

A unique environment in which flame spreading, a phenomenon of fundamental, scientific interest, has importance to fire safety is that of spacecraft in which the gravitational acceleration is low compared with that of the Earth, i.e., microgravity. Experiments aboard eight Space Shuttle missions between October 1990 and February 1995 were conducted using the Solid Surface Combustion Experiment (SSCE) payload apparatus in an effort to determine the mechanisms of gas-phase flame spread over solid fuel surfaces in the absence of any buoyancy induced or externally imposed oxidizer flow. The overall SSCE effort began in December of 1984. The SSCE apparatus consists of a sealed container, approximately 0.039 cu m, that is filled with a specified O2/N2 mixture at a prescribed pressure. Five of the experiments used a thin cellulosic fuel, ashless filter paper, 3 cm wide x 10 cm long, 0.00825 cm half-thickness, ignited in five different ambient conditions. Three of the experiments, the most recent, used thick polymethylmethacrylate (PMMA) samples 0.635 cm wide x 2 cm long, 0.32 cm half-thickness. Three experiments, STS 41, 40 and 43, were designed to evaluate the effect of ambient pressure on flame spread over the thin cellulosic fuel while flights STS 50 and 47 were at the same pressure as two of the earlier flights but at a lower oxygen concentration in order to evaluate the effect of ambient oxygen level on the flame spread process at microgravity. For the PMMA flights, two experiments, STS 54 and 63, were at the same pressure but different oxygen concentrations while STS 64 was at the same oxygen concentration as STS 63 but at a higher pressure. Two orthogonal views of the experiments were recorded on 16 mm cine-cameras operating at 24 frames/s. In addition to filmed images of the side view of the flames and surface view of the burning samples, solid- and gas-phase temperatures were recorded using thermocouples. The experiment is battery powered and follows an automated sequence upon activation by the Shuttle Crew. In this study we separate the SSCE data into two groups according to the fuel type: (1) thin cellulose; and (2) thick PMMA. The experimental spread rates are compared with prediction from a number of models in an effort to uncover the important physics that characterize microgravity flame spread. Both steady and unsteady solutions are employed to explore the flame evolution, especially for thick fuels. Finally, the flame structure in downward spread is compared with the microgravity flame structure and modeling results to delineate the difference between the two configurations and the influence of normal gravity.

Bundy, Matthew↗

Quantitative Assessment of Fatigue Damage Accumulation in Wavy Slip Metals from Acoustic Harmonic Generation

A comprehensive, analytical treatment is presented of the microelastic-plastic nonlinearities resulting from the interaction of a stress perturbation with dislocation substructures (veins and persistent slip bands) and cracks that evolve during high-cycle fatigue of wavy slip metals. The nonlinear interaction is quantified by a material (acoustic) nonlinearity parameter beta extracted from acoustic harmonic generation measurements. The contribution to beta from the substructures is obtained from the analysis of Cantrell [Cantrell, J. H., 2004, Proc. R. Soc. London A, 460, 757]. The contribution to beta from cracks is obtained by applying the Paris law for crack propagation to the Nazarov-Sutin crack nonlinearity equation [Nazarov, V. E., and Sutin, A. M., 1997, J. Acoust. Soc. Am. 102, 3349]. The nonlinearity parameter resulting from the two contributions is predicted to increase monotonically by hundreds of percent during fatigue from the virgin state to fracture. The increase in beta during the first 80-90 percent of fatigue life is dominated by the evolution of dislocation substructures, while the last 10-20 percent is dominated by crack growth. The model is applied to the fatigue of aluminium alloy 2024-T4 in stress-controlled loading at 276MPa for which experimental data are reported. The agreement between theory and experiment is excellent.

Cantrell, John H.↗

Analysis of Crack Propagation Transients in Accelerated Fatigue Characterization of Adhesives

The characterization of the rates of crack propagation by means of a Paris law is intended for steady-state fatigue conditions. While rates of crack propagation are primarily driven by 𝐽𝐽𝑚𝑚𝑚𝑚𝑚𝑚, in the presence of evolving process zones and fiber bridging they also depend on the crack propagation length: cracks with fully formed process zones propagate more slowly. Analyses of the rates of crack propagation in laminates secondarily bonded with AF163-2K film adhesive were conducted to identify the rate transients that occur during the formation of the process zone in the adhesive and during the evolution of bridging of the adhesive’s carrier knit across the crack faces. Dávila's CF22 cohesive fatigue damage model was used in finite element analyses of the double cantilever beam test to explain discrepancies in experimental rates of propagation obtained from tests conducted with either increasing or decreasing 𝐽max. The results indicate that the analyses accurately reproduce transient and steady-state rates of propagation observed in the experimental results, as well as the threshold of propagation. Transient rates of propagation always exceed those in steady state, which underscores the need to understand transients and account for them in fatigue characterization. The results also highlight that a Paris curve for steady-state propagation can be obtained most quickly using a decreasing load function, but that this curve consists of an unconservative bound to the rates of propagation. A lateral shift in the Paris curve is proposed for a conservative characterization that removes the effect of bridging and other R-curve effects.

fracture mechanics; delamination; J-integral↗

Analysis of Crack Propagation Transients in Accelerated Fatigue Characterization of Adhesives

The characterization of the rates of crack propagation by means of a Paris law is intended for steady-state fatigue conditions. While rates of crack propagation are primarily driven by 𝐽𝐽𝑚𝑚𝑚𝑚𝑚𝑚, in the presence of evolving process zones and fiber bridging they also depend on the crack propagation length: cracks with fully formed process zones propagate more slowly. Analyses of the rates of crack propagation in laminates secondarily bonded with AF163-2K film adhesive were conducted to identify the rate transients that occur during the formation of the process zone in the adhesive and during the evolution of bridging of the adhesive’s carrier knit across the crack faces. Dávila's CF22 cohesive fatigue damage model was used in finite element analyses of the double cantilever beam test to explain discrepancies in experimental rates of propagation obtained from tests conducted with either increasing or decreasing 𝐽max. The results indicate that the analyses accurately reproduce transient and steady-state rates of propagation observed in the experimental results, as well as the threshold of propagation. Transient rates of propagation always exceed those in steady state, which underscores the need to understand transients and account for them in fatigue characterization. The results also highlight that a Paris curve for steady-state propagation can be obtained most quickly using a decreasing load function, but that this curve consists of an unconservative bound to the rates of propagation. A lateral shift in the Paris curve is proposed for a conservative characterization that removes the effect of bridging and other R-curve effects.

fracture mechanics; delamination; J-integral↗

Evolution of Local Microstructures: Spatial Instabilities of Coarsening Clusters

This work examines the diffusional growth of discrete phase particles dispersed within a matrix. Engineering materials are microstructurally heterogeneous, and the details of the microstructure determine how well that material performs in a given application. Critical to the development of designing multiphase microstructures with long-term stability is the process of Ostwald ripening. Ripening, or phase coarsening, is a diffusion-limited process which arises in polydisperse multiphase materials. Growth and dissolution occur because fluxes of solute, driven by chemical potential gradients at the interfaces of the dispersed phase material, depend on particle size. The kinetics of these processes are "competitive," dictating that larger particles grow at the expense of smaller ones, overall leading to an increase of the average particle size. The classical treatment of phase coarsening was done by Todes, Lifshitz, and Slyozov, (TLS) in the limit of zero volume fraction, V(sub v), of the dispersed phase. Since the publication of TLS theory there have been numerous investigations, many of which sought to describe the kinetic scaling behavior over a 0 range of volume fractions. Some studies in the literature report that the relative increase in coarsening rate at low (but not zero) volume fractions compared to that predicted by TLS is proportional to v(sub v)(exp 1/2), whereas others suggcest V(sub v)(exp 1/3). This issue has been resolved recently by simulation studies at low volume fractions in three dimensions by members of the Rensselaer/MSFC team. Our studies of ripening behavior using large-scale numerical simulations suggest that although there are different circumstances which can lead to either scaling law, the most important length scale at low volume fractions is the diffusional analog of the Debye screening length. The numerical simulations we employed exploit the use of a recently developed "snapshot" technique, and identifies the nature of the coarsening dynamics at various volume fractions. Preliminary results of numerical and experimental investigations, focused on the growth of finite particle clusters, provide important insight into the nature of the transition between the two scaling regimes. The companion microgravity experiment centers on the growth within finite particle clusters, and follows the temporal dynamics driving microstructural evolution, using holography.

Frazier, Donald O.↗

Quantal diffusion approach for multinucleon transfer processes in the 58,64 Ni + 208 Pb reactions: Toward the production of unknown neutron-rich nuclei

In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power. Purpose: This article aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of 64 Ni + 208 Pb at E c.m. = 268 MeV and 58 Ni + 208 Pb at E c.m. = 270 MeV and are compared with available experimental data. Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++. Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed. The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evidence of Ba-substitution induced spin-canting in the magnetic Weyl semimetal EuCd 2 As 2

Recently EuCd 2 As 2 was predicted to be a magnetic Weyl semimetal with a lone pair of Weyl nodes generated by A-type antiferromagnetism and protected by a rotational symmetry. However, it was soon discovered that the actual magnetic structure broke the rotational symmetry and internal pressure was later suggested as a route to stabilize the desired magnetic state. In this work we test this prediction by synthesizing a series of Eu 1-x BaxCd 2 As 2 single crystals and studying their structural, magnetic, and transport properties via both experimental techniques and first-principles calculations. We find that small concentrations of Ba (~3%–10%) lead to a small out-of-plane canting of the Eu moment. However, for higher concentrations this effect is suppressed and a nearly in-plane model is recovered. Studying the transport properties we find that all compositions show evidence of an anomalous Hall effect dominated by the intrinsic mechanism as well as large negative magnetoresistances in the longitudinal channel. A nonmonotonic evolution of the transport properties is seen across the series which correlates to the proposed canting suggesting canting may enhance the topological effects. Careful density functional theory calculations using an all-electron approach revise prior predictions finding a purely ferromagnetic ground state with in-plane moments for both the EuCd 2 As 2 and Eu 0.5 Ba 0.5 Cd 2 As 2 compounds, corroborating our experimental findings. This work suggests that Ba substitution can tune the magnetic properties in unexpected ways which correlate to changes in measures of topological properties, encouraging future work to locate the ideal Ba concentration for Eu moment canting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nanostructures evolution assessment and spectroscopic properties modification induced by electronic energy loss in KTaO 3 crystal

Modifications of micro/nanostructure and photoelectric properties under swift ion irradiation (645 MeV Xe 35+ ) of KTaO 3 crystal with varying electronic energy losses (7.2–31.4 keV/nm) and ion velocities (0.18–5.00 MeV/u) have been studied by combining experimental and calculated approaches. The i-TS calculations combined with molecular dynamics simulations are compared with the experimental observations, revealing the inner track fine structures from individual spherical defects to continuous ion tracks with core–shell morphologies, and a quantitative relationship, including the melting (0.42 eV/atom), damage (0.75 eV/atom), and amorphous (1.71 eV/atom) thresholds, is established to successfully predict the inner disorder/amorphous proportions and track damage morphologies. The surface nanostructures of nanohillocks (isolated or partial overlaps) and nanopits (serious overlaps) directly depend on the combined action of the deposited potential and kinetic energies of incident ions, which induce local melting and sublimation in the near-surface region. Owing to the decreased recombination and the increased separation efficiency between electrons and holes, the higher photogenerated charge carrier mobility enhanced the photocurrent effect, further optimizing the photoconductivity performance in Xe 35+ -irradiated KTaO 3 . Therefore, controlled defect engineering using the ion irradiation technique, as an effective strategy, could design tailored nanostructure systems and regulate photoelectric properties, further promoting the development of novel technological applications.

36 MATERIALS SCIENCE↗