Formation and self-organisation of nano-porosity in swift heavy ion irradiated amorphous Ge
Not provided.
Materials Science↗
Engineering topics
Djurabekova, Flyura
Publications and source records attributed to Djurabekova, Flyura.
Origin of increased helium density inside bubbles in Ni (1–$x$) Fe $x$ alloys
Due to virtually no solubility, He atoms implanted or created inside materials tend to form bubbles, which are known to damage material properties through embrittlement. Higher He density in nano-sized bub- bles was observed both experimentally and computationally in Ni (1–$x$) Fe $x$ -alloy samples compared to Ni. The bubbles in the Ni (1–$x$) Fe $x$ -alloys were observed to be faceted, whereas in elemental Ni they were more spherical. Molecular dynamics simulations showed that stacking fault structures formed around bubbles at maximum He density. Higher Fe concentrations stabilize stacking fault structures, suppress evolution of dislocation network around bubbles and suppress complete dislocation emission, leading to higher He density.
36 MATERIALS SCIENCE↗
Fundamental Phenomena and Applications of Swift Heavy Ion Irradiations
This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHIs) find applications in many different fields, with examples presented in ion-track nanotechnology, radiation hardness analysis of functional materials, and laboratory tests of cosmic radiation. The basics of the SHI-solid interaction are described with special attention to processes in the electronic subsystem. The broad spectrum of damage phenomena is exemplified for various materials and material classes, along with a description of typical characterization techniques. This review also presents state-of-the-art modeling efforts that try to account for the complexity of the coupled processes of the electronic and atomic subsystems. Lastly, a brief discussion at the end of this review on SHI phenomena induced by fission fragments in nuclear materials will highlight the relevance of energetic ion irradiation in nuclear technology applications.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys
Performance enhancement of structural materials in extreme radiation environments has been activelyinvestigated for many decades. Traditional alloys, such as steel, brass and aluminum alloys, normallycontain one or two principal element(s) with a low concentration of other elements. While these existin either a mixture of metallic phases (multiple phases) or in a solid solution (single phase), limited orlocalized chemical disorder is a common characteristic of the main matrix. Fundamentally different fromtraditional alloys, recently developed single-phase concentrated solid-solutio n alloys (CSAs) contain mul-tiple elemental species in equiatomic or high concentrations with different elements randomly arrangedon a crystalline lattice. Due to the lack of ordered elemental arrangement in these CSAs, they exhibit sig-nificant chemical disorder and unique site-to-site lattice distortion. While it is well recognized intraditional alloys that minor additions lead to enhanced radiation resistance, it remains unclear inCSAs how atomic-level heterogeneity affects defect formation, damage accumulation, and microstruc-tural evolution. These knowledge gaps have acted as roadblocks to the development of future-generation energy technology. CSAs with a simple crystal structure, but complex chemical disorder,are unique systems that allow us, through replacing principal alloying elements and modifying concen-trations, to study how compositional complexity influences defect dynamics, and to bridge the knowl-edge gaps through understanding intricate electronic- and atomic-level interactions, mass and energytransfer processes, and radiation resistance performance. Recent advances in defect dynamics and irradi-ation performance of CSAs are reviewed, intrinsic chemical effects on radiation performance arediscussed, and direction for future studies is suggested.
Zhang, Yanwen↗
Simulation of Rutherford backscattering spectrometry from arbitrary atom structures
Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si
Variability in the short-to-intermediate range order of pure amorphous silicon prepared by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in order parameters at these length scales in this archetypal covalently bonded, monoatomic system. This diversity strongly reflects preparation technique and thermal history in both experimental and simulated systems. Experiment and simulation do not fully quantitatively agree, partly due to differences in the way parameters are accessed. However, qualitative agreement in the trends is identified. Relaxed forms of amorphous silicon closely resemble continuous random networks generated by a hybrid method of bond-switching Monte Carlo and molecular dynamics simulation. As-prepared ion implanted amorphous silicon can be adequately modeled using a structure generated from amorphization via ion bombardement using energetic recoils. Preparation methods which narrowly avoid crystallization such as experimental pressure-induced amorphization or simulated melt-quenching result in inhomogeneous structures that contain regions with significant variations in atomic ordering. Ad hoc simulated structures containing small (1 nm) diamond cubic crystal inclusions were found to possess relatively high bond-angle deviations and low dihedral angle deviations, a trend that could not be reconciled with any experimental material.
36 MATERIALS SCIENCE↗
Application of the general thermal field model to simulate the behaviour of nanoscale Cu field emitters
Strong field electron emission from a nanoscale tip can cause a temperature rise at the tip apex due to Joule heating. This becomes particularly important when the current value grows rapidly, as in the pre-breakdown (the electrostatic discharge) condition, which may occur near metal surfaces operating under high electric fields. The high temperatures introduce uncertainties in calculations of the current values when using the Fowler–Nordheim equation, since the thermionic component in such conditions cannot be neglected. In this paper, we analyze the field electron emission currents as the function of the applied electric field, given by both the conventional Fowler–Nordheim field emission and the recently developed generalized thermal field emission formalisms. We also compare the results in two limits: discrete (atomistic simulations) and continuum (finite element calculations). The discrepancies of both implementations and their effect on final results are discussed. In both approaches, the electric field, electron emission currents, and Joule heating processes are simulated concurrently and self-consistently. We show that the conventional Fowler–Nordheim equation results in significant underestimation of electron emission currents. We also show that Fowler–Nordheim plots used to estimate the field enhancement factor may lead to significant overestimation of this parameter especially in the range of relatively low electric fields.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Swift heavy ion induced recrystallization in cubic silicon carbide: New insights from designed experiments and MD simulations
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Molecular dynamics↗
Local changes of work function near rough features on Cu surfaces operated under high external electric field
Metal surfaces operated under high electric fields produce sparks even if they are held in ultra high vacuum. In spite of extensive research on the topic of vacuum arcs, the mystery of vacuum arc origin still remains unresolved. The indications that the sparking rates depend on the material motivate the research on surface response to extremely high external electric fields. In this work by means of density-functional theory calculations we analyze the redistribution of electron density on (100) Cu surfaces due to self-adatoms and in presence of high electric fields from −1 V/nm up to −2 V/nm (−1 to −2 GV/m, respectively). We also calculate the partial charge induced by the external field on a single adatom and a cluster of two adatoms in order to obtain reliable information on charge redistribution on surface atoms, which can serve as a benchmarking quantity for the assessment of the electric field effects on metal surfaces by means of molecular dynamics simulations. Furthermore, we investigate the modifications of work function around rough surface features, such as step edges and self-adatoms.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC
Swift heavy ions induce a high density of electronic excitations that can cause the formation of amorphous ion tracks in insulators. No ion tracks have been observed in the semiconductor SiC, but recent experimental work suggests that irradiation damaged SiC can undergo defect recovery under swift heavy ion irradiation. It is believed that local heating of the lattice due to the electronic energy deposition can anneal, and thereby recover, some of the disordered structure. We simulate the local heating due to the ions by the inelastic thermal spike model and perform molecular dynamics simulations of dierent model damage states to study the defect recovery on an atomistic level. We find significant recovery of point defects and a disordered layer, as well as recrystallization at the amorphous-to-crystalline interface of an amorphous layer. The simulation results support the swift heavy ion annealing hypothesis.Swift heavy ions induce a high density of electronic excitations that can cause the formation of amorphous ion tracks in insulators. No ion tracks have been observed in the semiconductor SiC, but recent experimental work suggests that irradiation damaged SiC can undergo defect recovery under swift heavy ion irradiation. It is believed that local heating of the lattice due to the electronic energy deposition can anneal, and thereby recover, some of the disordered structure. We simulate the local heating due to the ions by the inelastic thermal spike model and perform molecular dynamics simulations of dierent model damage states to study the defect recovery on an atomistic level. We find significant recovery of point defects and a disordered layer, as well as recrystallization at the amorphous-to-crystalline interface of an amorphous layer. The simulation results support the swift heavy ion annealing hypothesis.
Defect recovery↗
Atomistic simulations of MeV ion irradiation of silica
We used molecular dynamics simulations to study 2.3 MeV Au ion irradiation of silica. In this energy regime, the instantaneous energy loss of the ion is divided almost equally between electronic and nuclear energy loss. The inelastic thermal spike model was used to model the electron-phonon interactions due to the high electronic energy loss. Binary collision approximation calculations provided input for the recoil energies due to MeV ions. We performed simulations of the damage due to the separate damage mechanisms as well as together, and found that the inelastic thermal spike is needed to accurately simulate the irradiation damage from MeV ions.
Inelastic thermal spike↗
Radiation effects in nuclear materials: Role of nuclear and electronic energy losses and their synergy
Ceramic oxides and carbides are promising matrices for the immobilization and/or transmutation of nuclear wastes, cladding materials for gas-cooled fission reactors and structural components for fusion reactors. For these applications there is a need of fundamental data concerning the behavior of nuclear ceramics upon irradiation. This article is focused on the presentation of a few remarkable examples regarding ion-beam modifications of nuclear ceramics with an emphasis on the mechanisms leading to damage creation and phase transformations. Results obtained by combining advanced techniques (Rutherford backscattering spectrometry and channeling, X-ray diffraction, transmission electron microscopy, Raman spectroscopy) concern irradiations in a broad energy range (from keV to GeV) with the aim of exploring both nuclear collision (Sn) and electronic excitation (Se) regimes. Finally, the daunting challenge of the demonstration of the existence of synergistic effects between Sn and Se is tackled by discussing the healing due to intense electronic energy deposition (SHIBIEC) and by reporting results recently obtained in dual-beam irradiation (DBI) experiments.
Thomé, Lionel↗
Latent ion tracks in amorphous silicon
We present experimental evidence for the formation of ion tracks in amorphous Si induced by swift heavy ion irradiation. An underlying core-shell structure consistent with remnants of a high density liquid structure was revealed by small-angle x-ray scattering and molecular dynamics simulations. Ion track dimensions dier for as-implanted and relaxed Si as attributed to dierent microstructures and melting temperatures. The identication and characterisation of ion tracks in amorphous Si yields new insight into mechanisms of damage formation due to swift heavy ion irradiation in amorphous semiconductors.
Amorphous Silicon↗