Stability of (3)He(2)(4)He(n) and (3)He(3)(4)He(n) L=0 clusters

We have studied the stability of mixed (3)He/(4)He clusters in L=0 states by the diffusion Monte Carlo method, employing the Tang-Toennies-Yiu He-He potential. The clusters (3)He(4)He(N) and (3)He(2)(4)He(N) are stable for N>1. The lighter atoms tend to move to the surface of the cluster. The minimum number of 4He atoms able to bind three 3He atoms in a L=0 state is nine. Two of three fermionic helium atoms stay on the surface, while the third one penetrates into the cluster.     

纳米晶LaNiAl薄膜充氦技术研究

采用离子束辅助磁控溅射方法沉积出了纳米晶LaNiAl膜和纳米晶渗氦LaNiAl膜（膜厚约10 m）,通过调节Ar-He气氛的比例可控制纳米晶膜中的含氦量（He/LaNiAl的原子分数5.7%~13.8%）,通过该方法引入到LaNiAl金属薄膜中的氦量远高于采用球磨法制备的纳米LaNiAl粉中的含氦量。研究结果表明:渗氦LaNiAl膜中的氦含量（原子分数）可达13.9%,氦在膜的深度方向分布均匀;热解析分析恒温条件下沉积的渗氦膜的起始释放温度为848 K,最高释放温度为1407 K,主释放峰为1080 K,初步确定了氦主要是以团簇的形式存在于在纳米晶膜中。     

First-principles study of helium clustering at initial stage in ThO_2

The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site(OIS). As the concentration of He atoms in ThO_2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect(SD) configurations(SD_1, SD_2, and SD_3). When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD_1. Large He clusters, such as a He hexamer, are also stable in the SDs.     

氦对钛的体胀及稳定性影响的分子动力学模拟

采用分子动力学(molecular dynamics,MD)方法研究了不同压力下氦-空位复合物的大小、氦含量对材料肿胀、稳定性的影响. 分析了影响材料体积改变及稳定性因素：随着氦含量的增加,体系内聚能减小,系统体积膨胀,稳定性降低;当氦-空位复合物较小时,随着氦-空位复合物的增大,体系内聚能增加,系统体胀减小,体系趋于稳定. 当氦泡中氦原子达到一定数量时氦泡不再继续长大. 关键词： 体胀 氦-空位复合物 钛 分子动力学     

Motion of a helium atom through a comparable-diameter channel in the Frenkel-Kontorova model

The motion of a helium atom through a channel with a diameter comparable to the diameter of this atom is investigated. Such channels are observed in materials of the quartz type. The inclusion of the local law of momentum conservation in the analysis of the interaction between the He atom and the atoms forming the channel wall makes it possible to reduce the problem to one-dimensional motion similar to the motion of a dislocation in the Frenkel-Kontorova model. In the model proposed here, the activation energy of the complex formed by the He atom and the displacements of atoms of the channel wall is calculated. The obtained energy is expressed in terms of the shear modulus of the material forming the channel and the helium atom polarizability, which depends on the state of the helium atom.     

Nonclassical rotations of single molecules in small helium and hydrogen clusters: Manifestation of “microscopic superfluidity”

The studies of small helium clusters (up to 100 atoms) and molecular-hydrogen clusters (up to 20 molecules) that are formed in a supersonic gas jet and are coupled by the weak van der Waals interaction with a linear chromophore molecule are reviewed The shift of the frequency of the fundamental vibration of the chromophore, as well as a change in the moment of inertia of a cluster with its growth, has been detected by their rotational and vibrational-rotational spectra. A nonclassical behavior of the moment of inertia manifested in its decrease beginning with a certain number of attached He atoms (H₂ molecules) has been revealed. This behavior indicates that a part of a cluster is decoupled from the rotational motion of a molecule. The key question of these studies is whether such behavior of the moment of inertia is the manifestation of the super-fluidity of helium and hydrogen at microscopic level. The results are compared to the spectroscopy of molecules and hydrogen clusters in liquid-helium nanodroplets.     

嵌入原子法计算金属钚中点缺陷的能量

钚因放射性衰变而出现老化效应.钚中点缺陷的性质和行为是理解钚老化效应的一个基础和前提.运用分子动力学模拟技术,计算了金属钚中点缺陷和点缺陷团簇的形成能和结合能.其中钚-钚、钚-氦和氦-氦相互作用势分别采用嵌入原子多体势、Morse对势和Lennard-Jones对势.计算结果表明,单个自间隙原子易以〈100〉哑铃状形态存在;间隙氦原子在理想晶格的八面体间隙位置相对较为稳定;氦原子与空位的结合能较大,在钚的自辐照过程中两者易于结合并形成氦-空位团簇;氦-空位团簇的形成能随氦原子数的增加而增大,当氦与空位的数     

The problem of the structure (state of helium) in small He<Subscript><Emphasis Type="Italic">N</Emphasis></Subscript>-CO clusters

A second-order perturbation theory, developed for calculating the energy levels of the He-CO binary complex, is applied to small He _N -CO clusters with N = 2−4, the helium atoms being considered as a single bound object. The interaction potential between the CO molecule and HeN is represented as a linear expansion in Legendre polynomials, in which the free rotation limit is chosen as the zero approximation and the angular dependence of the interaction is considered as a small perturbation. By fitting calculated rotational transitions to experimental values it was possible to determine the optimal parameters of the potential and to achieve good agreement (to within less than 1%) between calculated and experimental energy levels. As a result, the shape of the angular anisotropy of the interaction potential is obtained for various clusters. It turns out that the minimum of the potential energy is smoothly shifted from an angle between the axes of the CO molecule and the cluster of θ = 100° in He-CO to θ = 180° (the oxygen end) in He₃-CO and He₄-CO clusters. Under the assumption that the distribution of helium atoms with respect to the cluster axis is cylindrically symmetric, the structure of the cluster can be represented as a pyramid with the CO molecule at the vertex.     

Localized diffusion of helium atoms around indium impurities in aluminium observed by means of perturbed angular correlations

The behaviour of He atoms implanted in ¹¹¹In doped Al has been investigated by means of perturbed angular correlation (PAC) measurements. The onset of He mobility was found to be at about 250K, probably due to vacancy-assisted migration. Mobile helium is effectively trapped at In impurities in small vacancy clusters that accomodate at most 11 He atoms. The PAC spectra taken at temperatures from about 510 K to 670 K exhibit a relaxation effect that is ascribed to hopping of He atoms from one vacancy to another, the saddle-point energy for this localized diffusion being 0.67(5) eV. A tentative model of the cluster is given.     

Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 30OK. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium-titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.