Micropolar beam model for nanocrystalline material consisting of linear chains of atoms

A discrete model of a linear chain of atoms has been developed with regard to the noncentral and rotational (moment) interactions between atoms. The transition from a discrete to continuous model is performed. It is shown that the obtained continuous model of a chain of atoms coincides with the model of the applied micropolar beam model. Lagrangians for the discrete and continuous models of linear chains of atoms are constructed.     

The trapping of potassium atoms by a polycrystalline tungsten surface as a function of energy and angle of incidence

The trapping probability of potassium atoms on a polycrystalline tungsten surface has been measured as a function of the angle of incidence and as a function of the energy of the incoming atoms. Below an energy of 1 eV the trapping was complete; above 20 eV only reflection occurred. The trapping probability increased with increasing angle of incidence. The measurements are compared with a simple model of the fraction of atoms initially trapped. The model, a one-dimensional cube model including a Boltzmann distribution of the velocities of oscillating surface atoms, partially explains the data. The trapping probability as a function of incoming energy is well described for normal incidence, justifying the inclusion of thermal motion of the surface atoms in the model. The angular dependence can be explained in a qualitative way, although there is a substantial discrepancy for large angles of incidence, showing the presence of surface structure.     

Monte Carlo model of CO adsorption on supported Pt nanoparticle

For molecular simulations with thousands of atoms it is desirable to use a lattice gas model because it is fast and easy-to-use for computations. Unfortunately, simulation of adsorption on heterogeneous surfaces within this model is rather complicated due to a large variety of available adsorption site types. We propose the combined model with lattice representation of adsorbent atoms and arbitrary location of adsorbate atoms. Using this model simulation of CO adsorption on supported Pt nanoparticles has been performed. With the proposed approach the above-mentioned difficulties were successfully overcome.     

流体-亚稳态原子传输混合模型模拟空心阴极放电特性

利用流体-亚稳态原子传输混合模型研究了氩气矩形空心阴极放电稳态时的参数. 数值计算得到了压强为10 Torr时的电势、电子、离子和亚稳态氩原子密度以及电子平均能量的分布. 结果表明电子和离子密度峰值为4.7×10¹² cm^-3, 亚稳态原子密度峰值为2.1×10¹³ cm^-3. 本文同时对流体-亚稳态原子传输混合模型和单一流体模型模拟得到的放电参数进行了比较. 结果表明, 分步电离是新电子产生的重要来源, 亚稳态原子对空心阴极放电特性有重要影响. 与单一流体模型相比, 混合模型计算得到的电子密度升高, 阴极鞘层宽度和电子平均能量降低. 关键词： 空心阴极放电 流体-亚稳态原子传输模型 电子密度 分步电离     

Coherent amplification of beams of atoms inelastically scattered by the Bose-Einstein condensate

The subject of consideration is coherent amplification of a beam of impurity atoms inelastically scattered by a system of ultracold atoms with collectively excited modes. A kinematic model of weak localization of a new type is used that provides a straightforward explanation for this phenomenon and also makes it possible to derive the angular dependences of the scattering intensity. Based on this model, angular and energy criteria for the existence of the new-type weak localization in an ultracold system of atoms (the Bose-Einstein condensate) are determined. Particular emphasis is on how the principle of indistinguishability influences the weak localization of a beam of atoms inelastically scattered by the Bose-Einstein condensate when scattered and condensed atoms are identical.     

反Tavis-Cummings模型中纠缠原子布居的时间演化

利用反Tavis-Cummings模型研究了初始处于纠缠态的两个全同二能级原子与单模二项式光场的相互作用.在强经典驱动和大失谐的情况下,原子与光场的相互作用可以转化为有效的Tavis-Cummings模型和反Tavis-Cummings模型.主要是研究了反Tavis-Cummings模型下纠缠原子布居的时间演化.结果表明,纠缠原子布居的时间演化和光场的强度以及光场的初始状态有关.     

A phenomenological explanation for the buckling of surface alloys

A phenomenological model, in which the interactions between the nearest-neighbor (NN) atoms are described as bondings but not hard sphere contacts, is proposed to explain the unexpected reduced buckling in surface alloy systems. In the model, the forces acting on an adsorbate atom from its NN substrate atoms in different layers may be either repulsive or attractive, depending on whether the bond between the adsorbate atom and its NN substrate atoms is compressed or stretched. It is found that the forces on the adsorbate atom from its NN substrate atoms in the sub-surface layer play a more important role for the buckling of surface alloy than those from its NN substrate atoms in the surface layer do. The bucklings expected by the model are significantly smaller than those predicted by the simple hard sphere model and are in good agreement with the experiments when the equilibrium bond length of the NN adsorbate-substrate atom pairs is taken as the sum of the corresponding metal radii.     

Stark位移对热环境下双Jaynes-Cummings模型中原子纠缠的影响

研究双光子跃迁的双Jaynes-Cummings模型中, 两原子初始处于最大纠缠态、光场初始处于单模热态时的原子纠缠动力学, 考虑双光子过程中的Stark位移、热光场的平均光子数对原子纠缠的影响. 结果表明: 不考虑Stark位移时, 两原子在系统演化过程中周期性地出现退纠缠现象, 而考虑Stark位移时, 两原子长时间地纠缠. 特别是当Stark位移参数取值较大且热光场的平均光子数值比较小时, 两原子能保持 稳定地纠缠. 这些结果表明, 可以利用Stark位移对热环境下双Jaynes-Cummings模型中的原子纠缠进行调控.     

用双粒子模型研究微量元素与Ni在Ni3Al晶界共富集现象

双粒子模型的基础是描述原子之间相互作用势为EAM(embedded atom method)势的Monte Carlo模拟. 模型建议：在Ni₃Al晶界弛豫时，微量元素原子既被看作为偏析子又被看作为诱发子. 作为偏析子它在晶界偏析(或富集)，作为诱发子它诱发Ni原子在晶界偏析(或富集). 可见本模型能解析共偏析(或共富集)现象. 根据正(或诱发子)效应与负(或偏析子)效应的联合影响，模型解释了Ni在Ni₃Al晶界最明显富集现象. 关键词： 偏析子与诱发子 基体效应 在晶界共富集 晶界内聚性     

On the interpretation of rainbow scattering in gas atom/surface collisions

A model is proposed to explain the scattering of thermal energy atoms from surfaces. The model allows the behaviour of the scattering trajectories to be assessed. It is shown that when a collimated beam of Neon atoms is scattered from the LiF(100) surface, the peaks observed in the inplane distribution of scattered atoms versus angle of reflection arise from trajectories with one and two repulsive collisions with the same surface atom.     

A new handshaking of Tight-Binding and Molecular Dynamics in multi-scale simulation

A new handshake scheme is presented for tight-binding (TB) and molecular dynamics (MD) for multi-scale simulation of covalent crystals. In the present scheme, when calculating the forces on MD atoms in the handshake region, the TB atoms in close proximity to the MD atoms are treated as MD atoms. The scheme is thus seamless for calculation of MD atoms. When determining the electronic states of the TB subsystem, instead of the four basic atomic orbitals, hybrid orbitals are employed as bases in TB method and also as representing the action of MD atoms on TB atoms. The present handshaking methodology has several advantages. Firstly, it avoids determining the physical parameters required by introducing a new orbital model. Secondly, the “seam” almost decreases by one order of magnitude compared to that of Silogen model. Thirdly, the whole scheme is stable for dynamic simulation.     

Model for the emission of quasi-thermal atoms during sputtering of metals in the nonlinear collision cascade regime

The ion sputtering of metals and frozen inert gases in the nonlinear collision cascade regime, where the density of the energy released in the bulk of the thermal peak exceeds the critical medium temperature, initiates the emission of quasi-thermal atoms. The energy spectrum of such atoms is substantially shifted toward low energies and is not described by a Maxwellian distribution. A simple emission model is proposed on the assumption of collisional motion of sputtered atoms in their flight from a target, and this model is used to derive an analytical formula for the calculation of the energy spectra of quasi-thermal atoms. A comparison of the calculated energy spectra of indium, krypton, and xenon atoms and the spectra measured during ion sputtering of indium and frozen inert gases in the nonlinear collision cascade regime shows their agreement at reasonable values of fitting parameters.     

耗散环境下三原子之间稳定纠缠的量子反馈控制

研究利用基于量子跳跃的量子反馈控制来产生三个二能级原子之间稳定的纠缠.考虑三个二能级原子处于一个严重耗散的单模光腔中,分别讨论了反馈作用在一个原子上和反馈同时作用在三个原子上的情况.研究发现:当反馈作用在某个原子上时,基于量子跳跃的量子反馈能够保护另外两个原子的最大纠缠态.当反馈同时作用在三个原子上时,选择合适的参数可以得到两个基矢张开的无消相干子空间,并且利用量子轨迹蒙特卡罗波函数方法,得到一定初始条件下系统最终可以演化到这个子空间中三个原子之间的最大纠缠态.     

On the calculation of rms atom displacements in a crystal lattice

A new general method is presented for calculating rms displacements and velocities of an arbitrary system of atoms performing harmonic oscillations. For illustrating purposes, the rms displacements of atoms in a particular crystal lattice model are calculated, including foreign atoms in subsurface regions of the crystal.     

Effective Hamiltonian for fermions in an optical lattice across a Feshbach resonance

We derive the Hamiltonian for cold fermionic atoms in an optical lattice across a broad Feshbach resonance, taking into account both multiband occupations and neighboring-site collisions. Under typical configurations, the resulting Hamiltonian can be dramatically simplified to an effective single-band model, which describes a new type of resonance between the local dressed molecules and the valence bond states of fermionic atoms at neighboring sites. On different sides of such a resonance, the effective Hamiltonian is reduced to either a t-J model for the fermionic atoms or an XXZ model for the dressed molecules. The parameters in these models are experimentally tunable in the full range, which allows for observation of various phase transitions.     

Analysis of temperature and enhanced diffusion effects in sputtering of CrSi2

Previously reported experimental results on sputtering and enhanced diffusion processes in CrSi₂ during 100 keVXe⁺ bombardment at different temperatures have been quantitatively analyzed.The framework for the analysis is a simple theoretical model in which the Si atoms are considered mobile in a matrix of Cr atoms whose density is assumed constant and diffusivity is considered zero everywhere. Erosion velocity of the matrix (due to the sputtering of Cr atoms), sputtering and enhanced diffusion processes of Si atoms are taken into account in the mathematical model.In our analysis we show that the time evolution of the total number of sputtered atoms in binary solids cannot yield an unambigous conclusion as to the existence of preferential sputtering.Further, it is found that in the case of CrSi₂ the preferential sputtering of Si atoms depends on the suicide temperature.     

Model of laser-induced chemical etching of silicon in chlorine atmosphere

A mathematical model for the chemical etching of silicon in a chlorine atmosphere induced by laser irradiation is described. The model takes into account: dissociation of molecules having absorbed radiant energy into chlorine atoms and their diffusion onto the substrate surface, generation of photocarriers in the silicon substrate, kinetics of chlorine atom chemisorption on the silicon surface, chemical reaction of chemisorbed chlorine atoms with silicon atoms, and desorption of reaction products. The obtained results are compared with experimental data.     

A three-atomic model of crystals with supercritical behavior

In the three-atomic Frenkel model, the intermediate atom is placed in the middle between the two end atoms, where a potential energy minimum is localized for small lengths of the straight-line segment; the intermediate atom is shifted from the midpoint where a potential energy maximum arises toward one of the end atoms as the segment length increases. In the model length-temperature phase diagram, a region of the first-order phase transitions terminated by a critical point lying on the length axis is observed. In the present paper, the three-atomic model with dissimilar end atoms is considered. In this case (for example, in the absence of attraction to one of the end atoms), the potential energy can have only one minimum, and the first-order transitions are absent. According to dynamic theory, the calculated behavior of the middle atom that depends on the temperature for the constant length demonstrates the phenomenon of supercritical transition connected, according to V. K. Semenchenko, with a passage of the stability determinant through a minimum without stability loss. If the force applied to the end atoms is set rather then the model length, equations are solved for the displacement of atoms, rms oscillation amplitude, and deformation by means of expansion in a series in the anharmonicity coefficients, and the result obtained demonstrates a linear temperature dependence of the coefficient of elasticity. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 16–26, March, 2007.