Helium retention of vanadium alloy after energetic helium ion irradiation

Helium irradiation experiments of V–4Ti alloy were conducted in an ECR ion irradiation apparatus by using helium ions with energy of 5 keV. The ion fluence was in the range from 1 × 10¹⁷ He/cm² to 8 × 10¹⁷ He/cm². After the helium ion irradiation, the helium retention was examined by using a technique of thermal desorption spectroscopy (TDS). After the irradiation, the blisters with a size of about 0.1 μm were observed at the surface, and the blister density increased with the ion fluence. Two desorption peaks were observed at approximately 500 and 1200 K in the thermal desorption spectrum. When the ion fluence was low, the retained helium desorbed mainly at the higher temperature regime. As increase of the ion fluence, the desorption at the lower temperature peak increased and the retained amount of helium saturated. The saturated amount was approximately 2.5 × 10¹⁷ He/cm². This value was comparable with those of the other plasma facing materials such as graphite.     

Helium solubility in uranium dioxide from molecular dynamics simulations

Pathways to prediction of phase equilibria in He-U-O system at high temperatures based on the single- and two-box molecular dynamics (MD) technique are discussed. Single-box MD simulation of He gas bubble in uranium dioxide has been carried out, helium gas infusion processes studied and its limited efficiency illustrated. More efficient two-box MD simulation technique was applied to study of helium dissolution in stoichiometric UO₂ and non-stoichiometric UO_2±x single-crystals. Equilibrium solubility of helium in UO₂ and UO_2±x estimated and compared with experimental data. The deviations from Henry’s law at high pressures of helium are discussed.     

Parameter optimization in molecular dynamics simulations using a genetic algorithm

In this work, we introduce a genetic algorithm for the parameterization of the reactive force field developed by Kieffer [12], [13], [14], [15] and [16]. This potential includes directional covalent bonds and dispersion terms. Important features of this force field for simulating systems that undergo significant structural reorganization are (i) the ability to account for the redistribution of electron density upon ionization, formation, or breaking of bonds, through a charge transfer term, and (ii) the fact that the angular constraints dynamically adjust when a change in the coordination number of an atom occurs.In this paper, we present the implementation of the genetic algorithm into the existing code as well as the algorithm efficiency and preliminary results on Si-Si force field optimization. The parameters obtained by this method will be compared to existing parameter sets obtained by a trial-and-error process.     

Ordered water monolayer on ionic model substrates studied by molecular dynamics simulations

The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts,thus have drawn extensive attentions.On certain surfaces,the water monolayer may exhibit an ordered feature,which may result in the novel wetting phenomenon.In this article,based on the molecular dynamics simulations,we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes.We carefully analyze the water density profiles and potential of mean force,which are the origin of the special hexagonal ordered water structures near the solid surface.The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.     

On the useful range of application of molecular dynamics simulations in the recoil interaction approximation

The validity of the binary collision (BC) approximation and of the so-called recoil interaction approximation (RIA) in ion–solid interactions at low energies is investigated by comparison with molecular dynamics (MD) simulations. The systems studied are channeling through a (1 1 0) oriented layer of Si, implantation into a (1 0 0)-Si target, and reflection from (1 0 0)-Si. It is found that the BC approximation does not introduce significant errors in the case of channeling simulations even at very low energies. Under non-channeling conditions an upper limit to the break-down energy of the BC approximation in Si is given by 30M₁^0.55 eV, taking 5% deviation in the projected range as the criterion.     

Aspects of point defects energetics and diffusion in SiO2 from first principles simulations

Diffusion properties are crucial for the simulation of post-irradiation evolution of materials and the structural and energetic peculiarities of point defects themselves should help us to understand the behavior of silica glasses under irradiation.

Starting from a systematic first principles study of native point defects formation and migration energies in crystalline and amorphous silicon dioxide, we discuss the influence of the electron chemical potential and charge compensation on the dominant species contributing to oxygen self-diffusion in closed mode. We present then some results concerning the interaction of hydrogen impurities with oxygen interstitials in quartz and show that hydrogen passivation of oxygen interstitials is expected to occur; the consequences for oxygen self-diffusion cannot be overlooked.     

Radiation enhanced diffusion of implanted platinum in silicon guided by helium co-implantation for arbitrary control of platinum profile

The in-diffusion of platinum into a low-doped n-type float zone silicon guided and enhanced by radiation damage produced by co-implantation of helium ions was investigated. The implantation of 1 MeV platinum ions at different doses ranging from 5 × 10¹¹ to 5 × 10¹² cm⁻² was used to produce a finite source for platinum diffusion. Single and multiple energy implantation of helium ions with energies 7, 9, 11 and 13 MeV introducing different profiles of radiation defects were applied to enhance and shape the diffusion of platinum atoms performed by 20 min annealing at 725 °C in vacuum. The distribution of in-diffused platinum was studied by monitoring the acceptor level of substitutional platinum (E_C − E_T = 0.23 eV) by deep level transient spectroscopy. Results show that the helium co-implantation significantly enhances platinum diffusion and allows its control up to the depths of hundreds of micrometers. The resulting Pt_s distribution is given by the profile of radiation damage produced by helium ions while the amount of in-diffused Pt_s can be controlled by the dose of platinum implantation. It is also shown that an extra annealing at 685 °C performed prior to helium implantation substantially increases the amount of in-diffused platinum.     

Helium desorption in He implanted tungsten at low fluence and low energy

The behaviour of helium in polycrystalline ³He implanted tungsten at low energy (60 keV) and low fluence (2 × 10¹³ cm⁻²) has been studied as a function of post-implantation annealing temperature until 1873 K by means of Nuclear Reaction Analysis. Helium desorption has been observed only from ∼1500 K, suggesting a helium trapping at mono-vacancies. Only ∼75% of the implanted helium has been released after the annealing during 1 h at high temperature (1873 K); besides, the desorption rate decreased from 1673 K. The presence of a second type of helium trapping site is likely to explain this strong helium retention.     

MD and OKMC simulations of the displacement cascades in nickel

The molecular dynamics(MD) method was used to investigate the displacement cascades with primary knock-on atom(PKA) energies of 2-40 keV at 100 and600 K.The migration energy of defects and their clusters was calculated by nudged elastic band(NEB) method.Object kinetic Monte Carlo(OKMC) was used to simulate the evolution of defects in Ni under annealing.In each annealing stage,the recombination mechanism was discussed and evolution of the defects under different cascade conditions was compared.It was found that the defects generated in high-temperature cascades are more stable than those in the low-temperature cascades.In addition,almost all the defects are annihilated during annealing process at low PKA energy.At PKA energy of 20-40 keV,however,a large number of defects would remain after annealing.     

Effect of impact angle and projectile size on sputtering efficiency of solid benzene investigated by molecular dynamics simulations

Molecular dynamics computer simulations have been used to investigate the effect of the cluster size on the sputtering yield dependence on the impact angle. Ar₃₆₆ and Ar₂₉₅₃ cluster projectiles with 14.75 keV of incident energy are directed at the surface of a solid benzene crystal described by a coarse-grained representation at angles between 0° and 70°. It is observed that the shape of the angular dependence of sputtering efficiency is strongly affected by the cluster size. For the Ar₃₆₆ cluster, the sputtering yield only slightly increases with the impact angle, has a broad maximum around 40°, and decreases at larger angles. For the Ar₂₉₅₃ cluster, the yield strongly increases with the impact angle, has a maximum around 45° followed by a steep decrease at larger angles. For both investigated cluster projectiles the primary energy is deposited so close to the surface so that the sputtering efficiency only weekly benefits from the shift of the deposited energy profile toward the surface which occurs at larger impact angles. In this study, molecular dynamics computer simulations are used to probe the effect of the impact angle on the efficiency of ejection molecules emitted from solid benzene by 14.75 keV Ar₃₆₆ and Ar₂₉₅₃ clusters.     

Helium diffusion in uranium and plutonium oxides

Samples of UO₂, (U,Pu)O₂ and PuO₂ containing up to several 100 at. ppm helium were submitted to thermal annealing in a Knudsen-cell provided with a mass spectrometer. Gas release was measured on line with a great accuracy. In the examined materials helium was created by α-decay of plutonium or laboratory infused at high temperature and high pressure. The selected samples exhibited different types of lattice damage, including reactor burn-up and high α-radiation doses. Analysis of helium release as a function of temperature enabled the elementary diffusion processes to be investigated and the atomic diffusion coefficient to be deduced for a defined state of helium-in-solid. The helium diffusion coefficient has the expression:

     

Accelerated molecular dynamics simulations of interstitial clusters in pure and Al-doped MgO

Using temperature accelerated dynamics, we examine the kinetic behavior of interstitial clusters in both pure and Al-doped MgO. We find that penta-interstitials in pure MgO can form at least three different structures, each with unique kinetic properties. Furthermore, interstitials and interstitial clusters interact strongly with Al cluster impurities, binding strongly to them and becoming essentially immobile.     

脉冲激光沉积薄膜生长机制的计算机模拟研究

建立了一个分子动力学模型以研究脉冲激光沉积金属薄膜的成膜过程，探讨激光沉积中极主的瞬时沉积率和载能粒子轰击对成模机制的影响，以能量为１０ｅＶ的Ｃｕ原子入射到Ｃｕ（１００）表面为例，进行了分子动力学模拟的计算，结果表明，激光成膜过程中载能粒子的瞬时高能量沉积极大地增加了外延表面的原子扩散活性，促使薄膜能在低温下以原子层尺度逐层生长。     

Understanding collision cascades in molecular solids

This paper describes simulations of the sputtering of a molecular solid that uses a reactive potential with both covalent bonding and van der Waals interactions. Recently, the adaptive intermolecular REBO (AIREBO) potential has been developed, which incorporates intermolecular interactions in a manner that maintains the reactivity of the original reactive empirical bond-order (REBO) potential. Preliminary simulations of the keV bombardment of a molecular solid have been performed using the AIREBO potential. Molecules that are initially struck by the bombarding particle break into fragments. The fragments initiate molecular collision cascades leading to the ejection of intact molecules and molecular fragments from the surface.     

The interaction of defects in titanium: A molecular dynamics study

Behaviors and properties of helium in titanium were explored by molecular dynamics (MD) simulation in this study. The influence of He number, vacancy number and He density (ratio of helium to vacancy) on the thermal stability of HenVm clusters (where n and m denote the number of He atoms and vacancies) were investigated. Meanwhile, interactions among He atoms, SIA atoms and vacancies were discussed. The results demonstrate that the binding energies of an interstitial helium atom primarily depend on He and vacancy numbers rather than the helium-to-vacancy ratio (n/m). It is different from the previous report of other researchers. The binding energies of an isolated vacancy and a self-interstitial titanium atom depend on both the number of helium atoms and the helium-to-vacancy ratio (n/m) of clusters. The thermal stability of clusters is decided by the competitive processes among thermal emissions of vacancy, SIA and helium atom.     

低温条件下金属薄膜外延生长过程中瞬时扩散机制的研究

采用分子动力学方法和混合的紧束缚势模拟了Ｃｕ在Ｃｕ（１００）表面外延生长过程的初始阶段段。重点研究低温上外延表面原子的瞬时扩散机制，对瞬时扩散运动进行分类检验，并定量报道了各类瞬时扩散过程在低温条件下的相对发生比例，由此得知，轰击引起的级联扩散机制对外延表面原子的扩散活动起重要作用，同时在模拟在还观察到了温度低至１００Ｋ时的衍射强度振荡，显示了该成膜初始阶段是一个以原子层为尺度的准逐层生长过程。     

Lateral straggling and its influence on lateral diffusion in implantation with a focused ion beam

Parallel stripes of nanostructures on an n-type Si substrate have been fabricated by implanting 30 keV Ga⁺ ions from a focused ion beam (FIB) source at three different fluences: 1 × 10¹⁵, 2 × 10¹⁵ and 5 × 10¹⁵ ions/cm². Two sets of implantation were carried out. In one case, during implantation the substrate was held at room temperature and in the other case at 400 °C. Photoemission electron microscopy (PEEM) measurements were carried out on these samples. The implanted parallel stripes, each with a nominal dimension of 4000 × 100 nm², appear as bright regions in the PEEM image. Line scans of the intensities from PEEM images were recorded along and across these stripes. Intensity profile at the edges of a line scan is broader for the implantation carried out at 400 °C compared to room temperature. From the analysis of this intensity profile lateral diffusion coefficient of Ga in silicon was estimated assuming that the PEEM intensity is proportional to Ga concentration. The diffusion coefficient at 400 °C has been estimated to be ∼10⁻¹⁵ m²/s. No significant dependence of diffusion coefficient on ion fluence was observed in the fluence range investigated here. Radiation enhanced diffusion has been discussed in the light of the associated defect distribution due to lateral straggling of the implanted ions.     

A molecular dynamics investigation of kinetic electron emission from silver surfaces under varying angle of projectile impact

We present a computer simulation study on the influence of the impact angle of the projectile on kinetic electron emission yields for 5-keV Ag → Ag bombardment. By means of a hybrid computer simulation model incorporating (i) the particle dynamics following the primary particle impact, (ii) the kinetically induced electronic substrate excitations via electronic friction and electron promotion and (iii) the transport of excitation energy away from the spot of generation, a full three-dimensional electron temperature profile within the volume affected by the atomic collision cascade is calculated. This profile is evaluated at the very surface of the target and taken as input for a thermionic model (‘hot-spot-model’) for kinetic electron emission. Averaging the results for different choices of the polar angle of incidence Θ over a large set of impact points, the obtained kinetic electron emission yields can be compared with experimental data and predictions from simple geometrical calculations. The presented simulation results appear to be reasonable in comparison with experimental data as well as with simple geometrical considerations of kinetic electron emission under oblique incidence.