Vacancy effects on one-dimensional migration of interstitial clusters in iron under electron irradiation at low temperatures

We performed in situ observation of one-dimensional (1D) migration of self-interstitial atom (SIA) clusters in iron under electron irradiation at 110–300 K using high-voltage electron microscopy. Most 1D migration was stepwise positional changes of SIA clusters at irregular time intervals at all temperatures. The frequency of 1D migration did not depend on the irradiation temperature. It was directly proportional to the damage rate, suggesting that 1D migration was induced by electron irradiation. In contrast, the 1D migration distance depended on the temperature: distribution of the distance ranged over 100 nm above 250 K, decreased steeply between 250 and 150 K and was less than 20 nm below 150 K. The distance was independent of the damage rate at all temperatures. Next, we examined fluctuation in the interaction energy between an SIA cluster and vacancies of random distribution at concentrations 10^?4–10^?2, using molecular statics simulations. The fluctuation was found to trap SIA clusters of 4 nm diameter at vacancy concentrations higher than 10^?3. We proposed that 1D migration was interrupted by impurity atoms at temperatures higher than 250 K, and by vacancies accumulated at high concentration under electron irradiation at low temperatures where vacancies are not thermally mobile.     

Ni2+掺杂和卤素空位填充协同抑制CsPbBr3纳米晶体中的离子迁移

卤化铅钙钛矿(LHPs)由于具有优异的光电性能和制备成本低等优点,已成为新一代光电器件的有力候选材料。然而,缺陷造成的离子迁移会导致LHPs纳米晶的晶体结构解离分解。因此,稳定性成为LHPs实际应用中亟待解决的问题。本文旨在研究镍离子替位掺杂及卤素空位填补对CsPbBr3纳米晶中的离子迁移抑制作用。通过离子迁移活化能的测定和高分辨透射电镜的原位观察,分析了前驱体掺杂剂对加强LHPs稳定性的作用原理。首先,选用乙酰丙酮镍和溴化镍作为掺杂剂,合成了掺杂LHPs纳米晶。其次,通过吸收-荧光光谱,X射线衍射,X射线光电子衍射,透射电子显微镜等测试手段对掺杂样品的光学及化学组成进行分析。最后,通过纳米晶薄膜电导率的温度依赖关系计算出其离子迁移活化能,并结合高分辨电镜原位观察纳米晶在高能电子束辐照下的形貌演变过程,揭示了不同掺杂剂对合成掺杂LHPs稳定性的影响。实验结果表明:Ni²⁺掺杂CsPbBr3样品的离子迁移活化能相较本征CsPbBr3样品(0.07 eV)有显著提升,其中乙酰丙酮镍掺杂样品的离子迁移活化能为0.238 eV,溴化镍掺杂样品的离子迁移活化能为0.487 eV。另外,电子束辐照测试表明溴化镍掺杂钙钛矿晶体表现出更高的结构稳定性,这主要归因于掺杂的Ni²⁺对卤素的强结合和卤素填补空位缺陷的协同钝化作用。Ni²⁺掺杂和卤素空位填充协同可以有效抑制卤化物钙钛矿纳米晶体中的离子迁移。     

Stability of concentration-related self-interstitial atoms in fusion material tungsten

Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms(SIAs) as well as the migration energy of tungsten(W) atoms. It was found that the difference of the 110 and 111 formation energies is 0.05–0.3 e V. Further analysis indicated that the stability of SIAs is closely related to the concentration of the defect. When the concentration of the point defect is high, 110 SIAs are more likely to exist, 111 SIAs are the opposite. In addition, the vacancy migration probability and self-recovery zones for these SIAs were researched by making a detailed comparison. The calculation provided a new viewpoint about the stability of point defects for selfinterstitial configurations and would benefit the understanding of the control mechanism of defect behavior for this novel fusion material.     

Role of nickel and manganese in recovery of resistivity in iron-based alloys after low-temperature proton irradiation

This study investigates the recovery of electric resistivity in pure iron, Fe–0.6Ni and Fe–1.5Mn as related to isochronal annealing following 1 MeV proton irradiation at lower temperature than 70 K, focusing on the relationship between solute atoms and irradiation defects. Both nickel and manganese prevent stage I_D recovery, which corresponds to correlated recombination. Stage II recovery is also changed by the addition of a solute, which corresponds to the migration of small interstitial clusters. In both pure iron and Fe–0.6Ni, no evident difference was observed in the stage III region, which corresponds to the migration of vacancies. In contrast, two substages appeared in the Fe–1.5Mn at a higher temperature than stage III_B appeared in pure iron. These substages are considered to represent the release of irradiation-induced defects, which was trapped by manganese.     

质子对BaTiO3薄膜辐照损伤的计算机模拟

本文先应用分子动力学模拟BaTiO₃体系在初级击出原子(primary knock-on atom, PKA)轰击下缺陷产生和复合的动力学过程, 模拟结果表明：PKA的方向和能量对缺陷数目有重要影响, 并计算了Ba, O和Ti原子的平均位移阈能分别为69 eV, 51 eV和123 eV, 远大于SRIM程序默认的位移阈能25 eV. 然后应用蒙特卡罗软件包SRIM, 模拟质子在BaTiO₃薄膜中的能量损失过程, 比较位移阈能对模拟结果的影响, 分析质子能量和入射角度对空位数量以及分布的影响. 结果表明空位数量随着质子能量增加而增加, 增加的速率随能量的增加是降低的;当入射角度大于60°, 空位数量随入射角增大而明显减少.     

Anisotropic Migration of Defects under Strain Effect in BCC Iron

The basic properties of defects(self-interstitial and vacancy) in BCC iron under uniaxial tensile strain are investigated with atomic simulation methods. The formation and migration energies of them show different dependences on the directions of uniaxial tensile strain in two different computation boxes. In box-1, the uniaxial tensile strain along the100direction influences the formation and migration energies of the110dumbbell but slightly affects the migration energy of a single vacancy. In box-2, the uniaxial tensile strain along the 111 direction influences the formation and migration energies of both vacancy and interstitials. Especially, a 110 dumbbell has a lower migration energy when its migration direction is the same or close to the strain direction, while along these directions, a vacancy has a higher migration energy. All these results indicate that the uniaxial tensile strain can result in the anisotropic formation and migration energies of simple defects in materials.     

Defect concentration profiles near the surface in nickel irradiated with 2 MeV electrons

Abstract

In the next nearest surface region the vacancy concentration is constant and independent of the irradiation temperature between 750 and 300°C and decreases with increasing electron flux. The conentrations of interstitials and of vacancies in the sink-free bulk of the material are equal and depend on the irradiation temperature, and are almost independent of the irradiation flux. The activation migration energies of vacancies and of interstitials decrease with increasing irradiation flux.It is further shown that the dynamic steady state defect concentrations resulting from the rate equations are artificial concentrations, which will not be achieved in finite times.     

Kaonic atoms measurements at the DAΦNE accelerator

Radioactive ⁵⁷Mn⁺(T _1/2?= 1.5 min) ions have been implanted at the ISOLDE facility at CERN with 60 keV energy to fluences <10¹²/cm² into p-type Si_1???x Ge _x (x < 0.1) single crystals held at 300–600 K. The implantation and annealing processes result in the majority of the implanted Mn ions occupying substitutional lattice sites. In the subsequent ⁵⁷Mn nuclear β ^???-decay to the 14.4 keV Mössbauer state of ⁵⁷Fe (T _1/2?= 100 ns), an average recoil energy of 40 eV is imparted to the ⁵⁷Fe daughter atoms which results in a large fraction being expelled into tetrahedral interstitial sites and the creation of a vacancy. The remainder occupies substitutional sites. This technique of recoil production of ^57m Fe_I thus allows for the study of the diffusion characteristics of interstitial Fe. From the temperature dependent line broadening, the activation energies have been determined and decrease with increasing Ge concentration which contributes significantly to the increase of the jump frequency. A similar result has been obtained in n-type SiGe but there the values for the activation energies were much higher.     

Copper and native defects in zinc telluride

Zinc telluride crystals were grown from tellurium-rich solutions containing 10¹⁷–10²⁰ cm^?3 atoms of copper. The copper concentrations in these crystals were measured by activation analysis. Hall effect and resistivity measurements were performed. Photoluminescence spectra were also determined. Our interpretation of the different results is that copper brings about both acceptor defects Cu_Zn with a 0·12–0·13 eV ionization energy, and donor defects. The second acceptor level of the zinc vacancy was found to be at 0·15 eV.     

One-dimensional migration of interstitial clusters in SUS316L and its model alloys at elevated temperatures

For self-interstitial atom (SIA) clusters in various concentrated alloys, one-dimensional (1D) migration is induced by electron irradiation around 300 K. But at elevated temperatures, the 1D migration frequency decreases to less than one-tenth of that around 300 K in iron-based bcc alloys. In this study, we examined mechanisms of 1D migration at elevated temperatures using in situ observation of SUS316L and its model alloys with high-voltage electron microscopy. First, for elevated temperatures, we examined the effects of annealing and short-term electron irradiation of SIA clusters on their subsequent 1D migration. In annealed SUS316L, 1D migration was suppressed and then recovered by prolonged irradiation at 300 K. In high-purity model alloy Fe-18Cr-13Ni, annealing or irradiation had no effect. Addition of carbon or oxygen to the model alloy suppressed 1D migration after annealing. Manganese and silicon did not suppress 1D migration after annealing but after short-term electron irradiation. The suppression was attributable to the pinning of SIA clusters by segregated solute elements, and the recovery was to the dissolution of the segregation by interatomic mixing under electron irradiation. Next, we examined 1D migration of SIA clusters in SUS316L under continuous electron irradiation at elevated temperatures. The 1D migration frequency at 673 K was proportional to the irradiation intensity. It was as high as half of that at 300 K. We proposed that 1D migration is controlled by the competition of two effects: induction of 1D migration by interatomic mixing and suppression by solute segregation.     

The effects of fast neutron irradiation on oxygen in Czochralski silicon

The effects of fast neutron irradiation on oxygen atoms in Czochralski silicon (CZ-Si) are investigated systemically by using Fourier transform infrared (FTIR) spectrometer and positron annihilation technique (PAT). Through isochronal annealing, it is found that the trend of variation in interstitial oxygen concentration ([O_i]) in fast neutrons irradiated CZ-Si fluctuates largely with temperature increasing, especially between 500 and 700℃. After the CZ-Si is annealed at 600℃, the V₄ appearing as three-dimensional vacancy clusters causes the formation of the molecule-like oxygen clusters, and more importantly these dimers with small binding energies (0.1--1.0eV) can diffuse into the Si lattices more easily than single oxygen atoms, thereby leading to the strong oxygen agglomerations. When the CZ-Si is annealed at temperature increasing up to 700℃, three-dimensional vacancy clusters disappear and the oxygen agglomerations decompose into single oxygen atoms (O) at interstitial sites. Results from FTIR spectrometer and PAT provide an insight into the nature of the [O_i] at temperatures between 500 and 700℃. It turns out that the large fluctuation of [O_i] after short-time annealing from 500 to 700℃ results from the transformation of fast neutron irradiation defects.     

ADATOM, VACANCY AND SPUTTERING YIELDS OF ENERGETIC Pt ATOMS IMPACTING ON Pt(100) BY MOLECULAR DYNAMICS SIMULATION

We have studied the influence of incident atoms with low energy on the Pt(100) surface by molecular dynamics simulation. The interaction potential obtained by the embedded atom method (EAM) was used in the simulation. The incident energy changes from 0.1eV to 200eV, and the target temperature ranges from 100 to 500 K. The target scales are 6×6×4 and 8×8×4 fcc cells for lower and higher incident energies, respectively. The adatom, sputtering, vacancy and backscattering yields are calculated. It was found that there is a sputtering threshold for the incident energy. When the incident energy is higher than the sputtering threshold, the sputtering yield increases with the increase of incident energy, and the sputtering shows a symmetrical pattern. We found that the adatom and vacancy yields increase as the incident energy increases. The vacancy yields are much higher than those obtained by Monte Carlo simulation. The dependence of the adatom and sputtering yields on the incident energy and the relative atomistic mechanisms are discussed.     

Annealing of point defects in p-type germanium after electron irradiation at liquid nitrogen temperature

Annealing of radiation induced defects in p-type germanium was studied by measuring Hall coefficient and conductivity. The dopant was gallium or indium. It was concluded that the annealing stage between 80° and 140°K is caused by migration of the vacancy to the sink of an impurity atom. In this stage the vacancy migrates to a substitutional impurity atom and makes an association. The activation energy of the stage was found tO be 0.1 ev ad it is regarded to be that of the vacancy migration. The model for the annealing stage which occurs in the range 220 to 270°K is proposed as follows: An interstitial impurity atom migrates to a substitutional impurity atom and makes an association. From the activation energy of the stage, the migration energy of the interstitial impurity atom was concluded to be about 0.4 eV for gallium and 0.7 eV for indium atoms.     

Undersize solute element effects on defect structure development in copper under electron irradiation

We conducted systematic experiments of defect structure development in Cu base binary alloys under 1000 kV electron irradiation at temperatures higher than 300 K, using in situ observations with high voltage electron microscopy. This report describes the effects of undersize elements: Co (–3.78%), Ni (–8.45%) and Be (–26.45%). The volume size factors are given in parentheses. The amounts of the respective elements were 2, 0.3, 0.05 at.%, or less. In Cu–Ni and Cu–Co and in the reference Cu, temperature dependence of the number density of interstitial-type dislocation loops had a down peak (i.e. loops hardly formed) at approximately 373 K, attributed to unexpected impurity atoms. Above the down-peak temperature, the addition of Co or Ni increased the loop number density through continuous nucleation of loops, extended the loop formation to higher temperatures, and decreased the apparent activation energy of loop growth rate. The addition of Be for 0.3 at.% or more delayed loop formation after formation of stacking fault tetrahedra (SFTs) around 300 K. The apparent mobility of self-interstitial atoms is expected to be smaller than that of vacancies because of strong binding with Be. Loop formation at temperatures higher than 373 K was enhanced by Be for 0.3 or 2 at.%, although it was suppressed greatly for 0.05 at.% or less. All undersize atoms increased the stability of SFTs under irradiation. Mechanisms of those effects were discussed and were briefly compared with earlier results found for oversize elements in Cu.     

Oxygen self-diffusion in alpha-quartz

We have studied the formation energy of the simplest oxygen defects in alpha-quartz, the oxygen vacancy and interstitial, by an ab initio approach based on density functional theory in the local density approximation. We have determined the formation energies and entropies and the migration paths and energies. From our results we can conclude that oxygen diffuses in quartz by an interstitial mechanism: the interstitial has a dumbbell structure; one of the constitutive atoms jumps towards a neighboring oxygen site. The activation energy amounts to 4.7 eV in the intrinsic regime and 2.8 eV in the extrinsic regime.     

Mößbauereffekt anFe 57 nach Neutroneneinfang in Fe56

Mößbauer effect measurements with the 14.4 keV gamma rays of Fe⁵⁷ following thermal neutron capture in Fe⁵⁶ are reported. During the transition from the capture level at 7.6 MeV to the first excited state at 14.4 keV recoil energies up to 549 eV are imparted to the Fe⁵⁷ nuclei. Thus the Mößbauer gamma rays are emitted by nuclei displaced from their normal lattice positions. The measurements have been performed in order to get informations about the final position of the recoiled nuclei in metallic iron and in ordered Fe-Al alloys. Mößbauer spectra of recoil atoms in metallic iron did not show any significant deviation from the spectra of atoms on normal lattice positions. In ordered FeAl alloys of CsCl structure changes in the isomer shift due to recoil effects have been found. In a Fe₃Al alloy of DO₃ type order additional changes in the internal magnetic field have been observed. All results are discussed in terms of possible final positions for the primary recoiled iron atoms in the lattice.     

The role of collision cascades and helium atoms in cavity nucleation

Abstract

The simultaneous production of helium atoms and collision cascades during irradiation may enhance the nucleation of cavities. The influence of parameters such as helium generation rate and recoil energy on the possibility of cavity nucleation is investigated. The three most likely mechanisms by which cascade nucleation might occur are considered. Firstly, helium atoms that are present within the cascade may succeed in preventing the collapse of cascades into dislocation loops. Secondly, helium atoms in the cascades may be swept together during the cooling of the cascade to form cavity embryos. Thirdly, more distant helium atoms may be able to reach an uncollapsed vacancy aggregate in a cascade by diffusion before thermal annealing of the cascade.

Calculations indicate that it is unlikely that a sufficient number of helium atoms would be present in a cascade to prevent its collapse. The probability of several helium atoms being swept together within the volume of a cascade is also found to be rather small. Calculations suggest, however, that the cavity nucleation in cascades might become significant if helium atoms were to diffuse much faster than the substitutional diffusion rate during irradiation. The selfinterstitial replacement mechanism, for instance, would yield such a fast diffusion rate of helium.     

Inelastic effect in low energy ion-surface collisions: He+Au,Ag

Energy distributions of He⁺ ions scattered by Au and Ag surfaces are measured by an ISS system with high energy resolution, at a scattering angle of 90° and at incident ion energies ranging from 277 to 977 eV. It is found that the observed peak energies deviate toward the low energy side by several electron-volts with respect to the calculated elastic single collision energies. Both the deviation Q' and the inelastic loss energy Q are plotted as a function of incident ion energy for the Au surface.     

Measurement of the transverse kinetic energies of argon recoil ions produced in 120 MeV -Ar collisions

Measurements were carried out to deduce the transverse kinetic energies of highly charged argon recoil ions produced in single collisions of 120 MeV ions with argon atoms in which the post collision charge states of the projectiles were not determined. A time of flight spectrometer was designed and fabricated to detect the charge states of recoils. Experimental procedures for optimizing the spectrometer for extraction, transmission and detection of recoils are described. A simple approach for determining the transverse kinetic energy of the recoil ions from FWHM of the peaks is reported. This method is shown to be independent of the choice of collision partners and requires only the knowledge of the physical values of “optimized parameters” of time-of-flight spectrometer used in the experiment. The transverse kinetic energy of the recoil ions determined from the present approach is found to vary from 0.03 eV for to 4.02 eV for Ar¹⁰⁺. These values are compared with the results reported by earlier workers and are shown to follow a q²-behaviour up to a charge state q =8+ of the recoil ions. Received: 5 February 1998 / Revised: 8 June 1998 / Accepted: 11 June 1998