氦在铝表面辐照和积聚的团簇动力学模拟

我们利用团簇动力学模型(IRadMat)研究了keV-He离子辐照金属铝的缺陷动力学和氦的聚集行为.通过对不同俘获类型(团簇、晶界和位错)俘获He浓度的定量分析,我们发现大多数He原子被晶界吸收,这成为铝在低辐照通量下发生脆化的主要原因.随着辐照能量的增加,He滞留峰的位置会变得更深.然而,随着辐照通量的增加,He在体内的滞留量会变得更多,但滞留深度的峰值位置不变.我们的结果表明,晶界的影响在He的滞留分布以及铝的脆化行为中起着关键作用,这也有助于我们理解He在金属中的动力学行为和损伤的分布.     

载能团簇离子的非线性辐照损伤

由于团簇离子在能量损失、二次离子发射和辐照损伤上的非线性效应,所以团簇离子与物质的相互作用倍受关注。对团簇作用的非线性效应研究不仅对于了解团簇离子与物质相互作用的机制具有十分重要的理论意义,而且载能团簇离子还有可能成为材料表面改性与分析、新功能材料的合成与研究的一种有效的新手段。因此,团簇离子与物质的相互作用成为当今国际上的研究热点之一。主要评述了载能团簇离子在物质中的非线性辐照损伤,介绍了典型的研究方法和实验结果。 Due to energetic cluster produces simultaneous impacts of several atoms and deposits extremely high energy density in a very small area, the cluster impingement on solids has produced non-linear radiation damages not presented in the collisions of individual atoms with those solids. The radiation damages are usually investigated by channeling Rutherford backscattering, Scanning Tunneling Microscope （STM）, Transmission Electronic c Microscope（TEM） and computer simulation. The typical methods and results on the non-linear radiation damages induced by clusters are reviewed in this paper.     

笼形团簇的光动力学研究

笼形团簇的光动力学研究团簇研究是一个新兴的多学科交叉研究领域，由于它在基础及应用研究中起着愈来愈重要的作用，已受到各国科学界的普遍重视。作为团簇中的一个特别，笼形团簇是最近三年才出现的，富勒烯团簇、Ｍ８Ｃ１２团簇、氮硼复合团簇、理论预测的Ｓｉ６０等，...     

计及级联内缺陷空间关联的团簇动力学模拟

团簇动力学（CD）是一种快速模拟材料辐照损伤长时间动力学演化方法.基于平均场速率理论的CD不考虑级联内的缺陷空间关联效应.而实体动力学蒙特卡罗（OKMC）模型虽然考虑空间关联效应,但受到时间尺度和辐照剂量的限制.将模拟粒子初级辐照级联缺陷分布的Monte Carlo模型（IM3D）与OKMC基于常数时间退火方法进行耦合,有效计及级联内的缺陷空间关联性,作为CD模型的有效辐照产生项,建立计及空间关联效应的团簇动力学模型（CD-SC）.结果表明：CD-SC模拟的辐照损伤结果与长时间OKMC结果吻合.有助于提高典型辐照条件下核材料长时间辐照损伤的多尺度模型的准确度和效率.     

金属钛中氦团簇融合的分子动力学模拟

运用分子动力学方法研究了金属钛中氦的扩散聚集行为.在300—800K的温度范围内,模拟了钛基底中氦团簇之间的融合过程.研究发现,温度的升高会加快氦团簇的融合.在300—800K,融合后的氦团簇在所模拟的时间尺度内三维结构保持不变.模拟结果还表明,常温下氦团簇之间的吸引力是导致氦团簇融合的重要因素. 关键词： 氦团簇 团簇融合 分子动力学模拟     

H+4团簇离子和它的中性团簇产物H3

报道了关于H+4团簇的实验研究结果,从H+4的分解能谱发现可能存在H3团簇.分析讨论了H+4的形成方式和可能的分解途径.     

关于氦团簇离子He^＋4的离解能和相对稳定结构

本文应用排列通道量子力学方法，对氦团族离子Ｈｅ＾＋４的四种可能构型进行了研究，发现Ｈｅ＾＋４的相对稳定结构为“Ｔ”形构型，对应Ｈｅ＾＋４→Ｈｅ＾＋３＋Ｈｅ的离解能为０．４２ｋｃａｌ／ｍｏｎ。该结果同其它作者的ａｂ ｉｎｉｔｉｏ结果相吻合。     

模拟进化法Si和Be的团簇结构

模拟生物进化的机理，建立了优化团簇结构的理论程序，并对Ｓｉ和Ｂｅ团簇结构进行了优化计算。并成功地得到了用其它方法已发现的团簇基态结构，还发现了用其它方法尚未得到的团簇基态结构；所得到的团簇基态能量等于或小于已发表的用其它方法所得到的相团簇的基有量，说明此方法对于优化团簇基态结构是可行和有效的。     

甲烷团簇与氘团簇的团簇源特性比较

利用瑞利散射法测量了特定喷嘴产生的甲烷团簇及氘团簇的大小随背压的变化曲线。将团簇大小的实验值与Hagena理论进行了比较,当背压超过3 MPa时,两种团簇的实验值都明显高于理论值。实验发现,特定喷嘴在相同的背压下,常温(298 K)甲烷团簇尺寸小于低温(80 K)氘团簇尺寸,而甲烷团簇中氢原子数至少是氘团簇中氘原子数的1.98倍。     

甲烷团簇与氘团簇的团簇源特性比较

利用瑞利散射法测量了特定喷嘴产生的甲烷团簇及氘团簇的大小随背压的变化曲线。将团簇大小的实验值与Hagena理论进行了比较,当背压超过3MPa时,两种团簇的实验值都明显高于理论值。实验发现,特定喷嘴在相同的背压下,常温(298K)甲烷团簇尺寸小于低温(80K)氘团簇尺寸,而甲烷团簇中氢原子数至少是氘团簇中氘原子数的1.98倍。     

Helium nano-bubble bursting near the nickel surface

We have investigated the expansion and bursting of a helium nano-bubble near the surface of a nickel matrix using a molecular dynamics simulation. The helium atoms erupt from the bubble in an instantaneous and volcano-like process,which leads to surface deformation consisting of cavity formation on the surface, along with modification and atomic rearrangement at the periphery of the cavity. During the kinetic releasing process, the channel may undergo the "open" and"close" states more than once due to the variation of the stress inside the nano-bubble. The ratio between the number of helium atoms and one of vacancies can directly reflect the releasing rate under different temperatures and crystallographic orientation conditions, respectively. Moreover, a special relationship between the stress and He-to-vacancy ratio is also determined. This model is tested to compare with the experimental result from Hastelloy N alloys implanted by helium ions and satisfactory agreement is obtained.     

Substrate and chain size dependence of near surface dynamics of glassy polymers

We use nanohole relaxation to study the surface relaxation of films of glassy isotactic poly (methyl methacrylate) (i-PMMA) films. These measurements allow us to obtain the time dependent relaxation function at a number of different sample temperatures for the first 2-3 nm of the free surface in a system often used as a model system for the effect of the substrate on thin film dynamics. The surface is observed to relax at temperatures up to 42 K below the bulk Tg value, even on systems where the thin film Tg is known to be greater than the bulk value. We are able to determine the range over which the substrate directly affects the free surface relaxation, and determine a surprisingly large (Mw independent) limiting thickness of approximately 180 nm where the free surface relaxation is not affected by the substrate. For thick films (h>200 nm) we find an unexpected linear Mw dependence of the near surface relaxation time.     

Wave packet dynamics of the photodetachment of H~- near dielectric surface

<正>The wave packet dynamics of the photodetachment of H~- near dielectric surface are studied by using the wave packet evolution and the autocorrelation function.The results show that the evolutions of the autocorrelation function and the wave packet in the time domain correspond well with each other. Besides,we consider the influence of the electronic state lifetime on the wave packet evolution and the autocorrelation function.Numerical simulation shows that the evolution of the photodetached electronic wave packet near the dielectric surface exhibits some properties similar to the time-resolved two-photon photoemission intensity of surface electron.     

H-在金属面附近光剥离的波包动力学研究

利用波包演化和自关联函数方法对H^-在金属面附近光剥离的波包动力学进行了研究.结果表明,金属面附近光剥离电子的波包演化和回归结构与H^-到金属面的距离、激光脉冲的脉冲宽度和初始动量都有一定的关系.因此,可以通过改变离子表面距离和激光脉冲的参数对光剥离电子的动力学性质进行调控研究.除此之外,光剥离电子的镜像态寿命对波包的演化和自关联函数也会产生一定的影响:考虑镜像态寿命的影响时,随着时间的演化,波包概率密度的振幅逐渐减小,波包整体上有明显的衰减,寿命对波包演化过程中的干涉有削弱的作用;通过对电子波包的自关联函数研究,发现无限长寿命的电子波包有很好的量子回归现象,而当考虑寿命因素后光剥离电子波包随着时间的演化会发生周期性的坍塌和扩散,经过一段时间后,该回归现象消失.本文的理论研究可以为表面附近电子波包动力学的实验研究提供一定的参考价值. 关键词： 波包 演化和回归 自关联函数 金属面     

Helium and point defect accumulation: (ii) kinetic modelling

The main outstanding issues regarding modeling He diffusion and defect accumulation in α-iron are reviewed. During recent years, first principles calculations have provided a better understanding of defect stability and migration properties in pure α-iron, and accurate values of energetics of He migration and He-vacancy interactions. Such information has been used by several authors to study damage evolution under different irradiation conditions using both kinetic Monte Carlo and rate theory models. In this article a review of the main results is provided, in particular for He desorption. The influence of impurities such as carbon is discussed as well as the main challenges ahead for modeling. To cite this article: M.J. Caturla et al., C. R. Physique 9 (2008).     

Correspondence between classical dynamics and recurrence spectra of Rydberg hydrogen atom near a metal surface

The chaotic behaviours of the Rydberg hydrogen atom near a metal surface are presented. A numerical comparison of Poincare surfaces of section with recurrence spectra for a few selected scaled energies indicates the correspondence between classical motion and quantum properties of an excited electron. Both results demonstrate that the scaled energy dominates sensitively the dynamical properties of system. There exists a critical scaled energy εc, for ε 〈 εc, the system is near-integrable, and as the decrease of ε the spectrum is gradually rendered regular and finally turns into a pure Coulomb field situation. On the contrary, if ε 〉 εc, with the increase of ε, the system tends to be non-integrable, the ergodic motion in phase space presages that chaotic motion appears, and more and more electrons are adsorbed on the metal surface, thus the spectrum becomes gradually simple.     

Collective bubble dynamics near a surface in a weak acoustic standing wave field

The transport of bubbles to a neighboring surface is very important in surface chemistry, bioengineering, and ultrasonic cleaning, etc. This paper proposes a multi-bubble transport method by using an acoustic standing wave field and establishes a model that explains the multi-bubble translation by expressing the balance between Bjerknes forces and hydrodynamic forces on a bubble in a liquid medium. Results indicated that the influence of primary Bjerknes force, secondary Bjerknes force, and buoyancy force on the bubble translation depends on the position of the target bubble in the acoustic field. Moreover, it was found that increasing the size of a bubble or pressure amplitude can accelerate the bubble motion and enhance the bubble-bubble interaction. The secondary Bjerknes force between two bubbles can switch from an attractive one when they oscillate in phase to a repulsive one when the bubble oscillations are out of phase. These findings provide an insight into the multi-bubble translation near a surface and can be applied to future bubble motion control studies, especially in drug delivery, sonoporation, and ultrasonic cleaning.     

空位在金刚石近(001)表面扩散的分子动力学模拟

用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列 关键词： 金刚石 空位 扩散 分子动力学     

Quasi-Molecular Optical Transitions near Resonance Lines of Kr and Xe Atoms in Helium

Optics and Spectroscopy - The emission and absorption spectra of Kr and Xe atoms near the 1,3P1–1S0 resonance lines in an atmosphere of helium atoms under equilibrium conditions have been...