杂质对Nb2GeC性质影响的第一性原理研究

为进一步研究Nb₂GeC在辐照环境中的稳定性, 本文研究了O, H和He杂质在Nb₂GeC中的稳定情况. 所有杂质的研究都是从替代和间隙两个方面来进行的, 计算得到了替代和间隙的形成能, 存在替代和间隙时Nb₂GeC的晶格常数, 以及单胞体积, 并且与完美的晶胞进行了比较. 此外, 通过电荷密度分布和Mulliken 布居, 分析了O, H, He杂质对Nb₂GeC 的电子性质的影响.     

Isolated molecules in metals

Isolated clusters consisting of a heavy radioactive impurity and a small number of light interstitial atoms can be produced in a metallic host and conveniently studied by hfi techniques. The heavy impurities are introduced by ion implantation using the radioactive impurities as probe atoms or in-situ irradiation of the host matrix. Light interstitials can be introduced by diffusion from the gas phase, by electrolytic charging or co-implantation. If a chemical interaction between the two types of atoms exists, these clusters can be regarded as molecules in metals. In reviewing the existing data, the following topics will be discussed: mechanisms of molecule formation, after-effects, stoichiometry, geometry and stability of the complexes formed. It will be shown that nuclear reaction analysis of the light interstitial atoms is a valuable complementary tool in the study of molecules in metals.     

Defects in electron irradiated amorphous SiO2 probed by positron annihilation

Defects in 3-MeV electron irradiated amorphous (a-) SiO₂ were studied by the positron annihilation technique. A high formation probability of positronium (Ps) was found for un-irradiated a-SiO₂ specimens. These Ps atoms were considered to be trapped by vacancy-type defects. The formation probability of Ps was drastically decreased by the electron irradiation. This fact can be attributed to an introduction of vacancy-type defects such as oxygen vacancies by the electron irradiation and a resultant trapping of positrons by such defects.     

Investigations of neutron irradiated iron by positron annihilation and correlated internal friction measurements

Positron annihilation experiments have been performed on iron after low temperature neutron irradiation and during isochronal annealing. A good correlation exists between internal friction and positron annihilation data for iron with interstitial impurities, proving that these impurities react with vacancies during annealing (complex-formation).     

Effect of impurities on the growth of {113} interstitial clusters in silicon under electron irradiation

The growth and shrinkage of interstitial clusters on {113} planes were investigated in electron irradiated Czochralski grown silicon (Cz-Si), floating-zone silicon (Fz-Si), and impurity-doped Fz-Si (HT-Fz-Si) using a high voltage electron microscope. In Fz-Si, {113} interstitial clusters were formed only near the beam incident surface after a long incubation period, and shrank on subsequent irradiation from the backside of the specimen. In Cz-Si and HT-Fz-Si, {113} interstitial clusters nucleated uniformly throughout the specimen without incubation, and began to shrink under prolonged irradiation at higher electron beam intensity. At lower beam intensity, however, the {113} interstitial cluster grew stably. These results demonstrate that the {113} interstitial cluster cannot grow without a continuous supply of impurities during electron irradiation. Detailed kinetics of {113} interstitial cluster growth and shrinkage in silicon, including the effects of impurities, are proposed. Then, experimental results are analyzed using rate equations based on these kinetics.     

Positronium formation for positron scattering from metastable hydrogen

Positronium(Ps) formation for positron impact on metastable hydrogen in 2s state has been studied by using the twochannel, two-center eikonal final state-continuum initial distorted wave(EFS-CDW) method. The differential, integrated,and total cross sections for Ps formation in different states have been calculated from each channel opening thresholds to high energy region. The results are compared with other theoretical calculations available in the literature. For Ps formation in s-state at intermediate and high energies, our results are in good agreement with the prediction of distorted wave theory.Those formed in p-states and the total Ps formation cross sections are reported for the first time. It is shown that the total Ps formation cross sections for positron scattering from H(2s) state are significantly larger at relatively low energies, while smaller at high energies, compared with those obtained from hydrogen in ground state.     

Unified model for all stages of the F-coloring of NaCl

A unified model for the F-coloring of NaCl is here proposed which accounts for some of the important features of the coloring curve as well as its dependence on a number of factors. The model assumes the creation of anionic Frenkel pairs as the primary mechanism of damage. Then, the rate of F-coloring is determined by the competition of secondary thermally-activated processes which include trapping of the free interstitial by impurities (or lattice defects) and aggregation to other free interstitials or already formed interstitial clusters. This model is, obviously, as oversimplified one and cannot account for all features found in the irradiation coloring of alkali halides. However, it provides a simple but useful scheme which satisfactorily explains the behavior of NaCl, and probably some other alkali halides (particularly KCl) in a rather wide range of experimental conditions.Special attention has been paid to the shape of the curve and its modification by impurities, radiation intensity and temperature. Some of the important characteristics of these effects have now been qualitatively explained.The use of a computer to solve the kinetic equations of the model yields curves which are quite similar to the experimental ones and permits the simulation of a number of experiments. In some cases semiquantitative agreement with experiment is obtained.     

Positronium formed by recombination of positron-electron pairs in polymers

In nonpolar polymers, positronium (Ps) is dominantly formed by fast intraspur reactions of the energetic positron, but its formation is partially contributed by recombination of weakly bound Mott-Wannier-like positron-electron pairs and is susceptible to electric field and positron irradiation induced perturbations. The average initial energy of para-Ps (p-Ps) formed by recombination is found to be about half the energy of ordinary p-Ps dominantly formed by the fast intraspur reactions.     

Depth-dependent positronium formation in γ-irradiated polymers after 30-month aging

Depth-dependent positronium (Ps) formation and annihilation study of Co-60 γ-irradiated polyethylene and polytetrafluorethylene were performed. After 30-month aging, no free radicals effect on Ps formation was detected for the studied polymers. Efficient trapping of back-diffusion positrons was observed in heavily irradiated samples, where Ps formation probability near polymer surface and in the bulk turns to be equivalent to each other. Results shown that positron annihilation Doppler broadening in polytetrafluorethylene is prevailingly influenced by high momentum electrons of fluorine atoms instead of Ps intensity.     

On the formation of defect clusters in neutron-irradiated Si

The formation of radiation-induced defect clusters in neutron-irradiated silicon have been studied by solving the semilinear parabolic reaction-diffusion coupled equations. It is found that most of primary displacement defects (interstitial and vacancy) would be annihilated by direct I–V recombination in an extremely short time, and a lot of divacancies would be formed meantime. In particular, the production of 4-vacancy defects is independent of the concentration of sinks and impurities in the sample, and of the energy of recoil particles. The threshold energy of vacancy cluster formation has also been investigated. The results are discussed and compared with experiment observations.     

Plasma-screening effects on positronium formation

Plasma-screening effects on positronium(Ps) formation for positron-hydrogen collisions in a Debye plasma environment is further investigated using the screening approximation model with the inclusion of the modified structure of Ps.More accurate Ps formation cross sections(n = 1, 2) are obtained for various Debye lengths from the Ps formation thresholds to 50 eV. The influence of considering modified bound-state wave functions and eigenenergies for the Ps is found to result in the reduction of the Ps formation cross sections at low energies, whereas it cannot counteract the enhancement of the Ps formation by the Debye screening.     

Effect of X-irradiation on impurity-vacancy dipoles in lead and calcium-doped NaCl

In the present paper the effects of the room temperature X-irradiation in calcium and lead-doped NaCl have been reinvestigated in order to get a deeper insight into the nature of the radiation induced halogen interstitial traps. Special attention has been paid to determine whether a correlation exists between the change in the concentration of Ca²⁺ (Pb²⁺-cation vacancy dipoles and the color center formation. Our results indicate that for both systems, the dipoles are the fundamental traps for the interstitial defects in agreement with the theoretical models recently developed for F-center formation in alkali halides doped with divalent impurities. This conclusion is, however, in disagreement with that reported by Ikeya et al in a previous work on calcium-doped NaCl in which it was concluded that the isolated positive ion vacancies were the dominant traps for the halogen interstitial defects. Some comments about this discrepancy are given.     

Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

We studied the energetic behaviors of interstitial and substitution carbon(C)/nitrogen(N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site(O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from-6.00 e V to-5.00 e V, which is much deeper than that from-5.00 e V to-3.00 e V for the C-p states. Two impurities in bulk vanadium, C–C, C–N, and N–N can be paired up at the two neighboring Osites along the 111 direction and the binding energies of the pairs are 0.227 e V, 0.162 e V, and 0.201 e V, respectively.Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N–vanadium bonding containing a covalent component.     

Interactions between positronium atoms in porous silica

Interactions between pairs of positronium (Ps) atoms confined in porous silica films have been directly observed for the first time. Because of selection rules, the nature of such interactions should depend on the structure of the porous medium: if a Ps surface state exists, dipositronium (Ps2) molecules may be created, and if there is a continuum of cavity energy levels, spin exchanging collisions may occur. Using two structurally different silica films, we have been able to isolate and study these two processes. Our data indicate that Ps2 formation occurs primarily via a Langmuir-Hinshelwood-type mechanism on the internal pore surfaces, with an interaction length of the order of 7 x 10(-8) cm, and that the effective cross section for nonthermalized Ps-Ps spin exchange quenching in porous silica is around 9 x 10(-15) cm2.     

Kinetics of formation of vacancy microvoids and interstitial dislocation loops in dislocation-free silicon single crystals

The formation of vacancy microvoids and A-microdefects has been calculated according to the model of point defect dynamics in the absence of recombination of intrinsic point defects at high temperatures. It has been assumed that this solution is possible in the case where the precipitation of impurities begins in the vicinity of the crystallization front. It has been demonstrated that the formation of vacancy microvoids has a homogeneous nature and that the interstitial dislocation loops are predominantly formed through the deformation mechanism.     

In-beam Mössbauer spectroscopy on isomer shift and diffusion of interstitial Fe

In-beam Mössbauer spectroscopy (IBMS) is used to study single isolated⁵⁷Fe impurities after implantation in metals and semiconductors with very restricted or even vanishing solubility for Fe. From the Mössbauer parameters it can be inferred that the Fe implants take up substitutional as well as interstitial sites. The strongly increased electron density at the interstitial position in metals is qualitatively explained by the pressure resulting from the small interstitial volume. In Si, Sc and Pb exponential line broadening due to interstitial diffusion has been observed. Additional information on the dynamic behavior and local magnetic structure in some of the systems presented comes from perturbed angular distribution experiments (PAD) performed on an isomeric state of⁵⁴Fe.     

Positronium formation in Debye plasma

Positronium (Ps) formation during positron-hydrogen collisions in Debye plasma has been studied in detail by using the second-order distorted-wave approximation with the inclusion of the adiabatic dipole polarization potential. Reliable results have been reported at several incident positron energies in the range from the Ps formation threshold to 500 eV for different values of the Debye screening parameter μ. Resonances for S-, P- and D-wave partial Ps formation cross sections appear to exist for 0.03 ≤ μ ≤ 0.3. Interesting structures in the differential cross sections are displayed in the surface plots. It is reported here for the first time that there is a huge probability of Ps formation in dense plasma corresponding to Debye screening parameter μ ≥ 0.3.     

Unified treatment of positron annihilation and positronium formation

The effects of the positron (e(+)) annihilation in e(+) scattering by the H atom are included directly in the Hamiltonian as an absorption potential, and hence the finite lifetimes Gamma(ns) of positronium (Ps) in states ns are automatically taken account of. The Schr?dinger equation is solved using the hyperspherical close-coupling method. The annihilation and Ps formation are shown to be inseparable near the Ps(1s) threshold E(th); Ps formation constitutes just an indirect pathway to annihilation. The annihilation cross section, which would diverge near E(th) if Gamma(1s) were infinite, connects smoothly across E(th) to the cross section for Ps formation, which is meaningful only at energies well above E(th).     

Processes following thermalization of positive particles in condensed matter

In previous discussions of the details of the processes which can lead to the formation of muonium, Mu, and positronium, Ps, the two fields of study have often been compared. In this communication we discuss the various mechanisms of Mu and Ps formation and particular attention is given to some of the more important differences between the physical properties of muons and positrons in condensed matter. Also, we discuss possible Mu and Ps reactions with some of the transient species created during the slowing down of the muon or positron. The effect of these latter processes may be that part of the formed Mu or Ps will not be recognized by the normal experimental techniquies. Furthermore, it is emphasized that the kinetics of the various muon and positron reactions are those of non-homogeous-kinetics.     

Synergetic effects of impurities and alloying element Cr on oxidation and dissolution corrosion of Ni (111) surfaces: A DFT study

Using density-functional calculations, we studied the interactions between interstitial impurities (H, O, N, S, and P) and Ni (111) surfaces doped, or not, with Cr, and studied the effect of Cr doping on the dissolution corrosion resistance of Ni(111) surfaces. The aim of this work was to study, at the atomic scale, the effects of Cr on the segregation behaviors of impurities and the synergetic effects between co-doped atoms on the resistance to dissolution corrosion of Ni (111) surfaces. The results indicate that impurities S, P, O, and H prefer to be trapped at near-surface sites, that Cr was uniformly distributed in the Ni crystal and can affect the segregation behavior of impurities S and P to move toward the surface, and it affects impurities N and O such that they shift from the surface to the subsurface. The formation of near-surface Cr nitrides (speculated to be Cr₂N based on the results obtained for particular co-doped surfaces) was also noted. Introducing Cr enhances the structural stability of the Ni (111) surface and protects it from being corroded when impurities are present. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the Ni alloy surface. The results of our theoretical calculations explain some of the experimental results previously observed at the atomic scale.