Ni原子倾斜轰击Pt(111)表面低能溅射现象的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,通过分子动力学模拟详细研究了以不同角度入射的低能Ni原子与Pt (111)基体表面相互作用过程中的低能溅射行为.结果表明:随着入射角度从0°增加到80°,溅射产额Y_s和入射原子钉扎系数S的变化均可以根据入射角θ近似地分为以下三个区域:当θ ≤ 20°时,Y_s和S几乎保持不变,其值与垂直入射时接近,溅射原子的发射角分布和能量分布也与垂直入射时的情 关键词： 分子动力学模拟 入射角 低能溅射     

低能原子沉积在Pt(111)表面的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,利用分子动力学方法模拟了六种贵金属原子(Ni,Pd,Pt,Cu,Ag,Au)分别在Pt(111)表面低能沉积的动力学过程.结果表明:随着入射能量从0.1eV升高到200eV,基体表面原子是按层迁移的,沉积过程对基体表面的影响和沉积原子在基体表层的作用均存在两个转变能量(ET1≈5eV,ET2≈70eV).当入射能量低于5eV时,基体表面几乎没有吸附原子和空位形成,沉积原子在基体表层几乎没有注入产生;当入射能量在5—70eV范围内时,沉积原子在基体表层有注入产生,其注入深度小于两个原子层,即为亚注入,此时吸附原子主要由基体表层原子形成,基体表面第三层以下没有空位形成;当入射能量高于70eV时,沉积原子的注入深度大于两个原子层,将会导致表面以下第三层形成空位,并且空位产额随入射能量的升高而急剧增加.基于分子动力学模拟的结果,对低能沉积作用下的薄膜生长以及最优沉积参数的选择进行了讨论.     

Molecular dynamics simulations of temperature effect on tungsten sputtering yields under helium bombardment

正Tungsten is the most promising plasma-facing material(PFM)for future nuclear fusion reactors such as international thermonuclear experimental reactor(ITER)owing to its high melting temperature,high thermal conductivity and low hydrogen retention[1].Under ITER-relevant conditions,a large amount of helium from the fusion reactions will constantly bombard the PFM.Though the energies of helium atoms in different regions are different,the flux and energy     

Submonolayer films on a Si(111) surface under low-energy ion bombardment

The kinetics of deposition for monomolecular submonolayer films on a Si(111) surface is studied via low-energy electron diffraction with measurements of the intensities of diffraction reflection and the elastic background. The degree of structural perfection in growing films is estimated for alkali-metal silicides and silicon from low-energy beams. The optimum energy and dose intervals of silicide film formation are determined.     

Preferential sputtering of TIC under keV Ar+ ion bombardment: Simultaneous sputtering-ISS measurement with He+ and Ar+ ions

The composition change of the outermost atom layer of TiC(110) under ion bombardment with 1.5–3 keV He⁺ and He⁺ + Ar⁺ ions has been measured by ion scattering spectroscopy with He⁺ ions at different sample temperatures. It has been found that the preferential sputtering of C atoms takes place for both the He⁺ and Ar⁺ ion bombardment, however the preferred sputtering is more pronounced for Ar⁺ ions than for He⁺ ions. The ion bombardment with He⁺ ions at elevated sample temperatures hardly results in any change in surface composition below ～800°C, while Ar⁺ ion bombardment results in C enrichment for elevated temperatures as reported so far.     

Synergetic approach to studying material sputtering under ion bombardment

The use of the synergetic approach to studying the sputtering of materials under ion bombardment is considered. The applicability of this approach is based on complete correspondence between the main concepts of ion sputtering and synergetics, i.e., the disequilibrium and nonlinearity of multiparticle processes. The systematic application of synergetic methods within a uniform approach allow us to analyze such characteristics as the formation of mass and energy distributions (mass and energy spectra), and to develop a universal approach to studying the processes of elastic displacements and thermal spike based on the principles of nonlinear dynamics. A conclusion is drawn regarding the usefulness of the synergetic approach to the whole spectrum of problems of radiation physics.     

Molecular dynamics simulation of the ion bombardment of interlayer Cu13 clusters in graphite

The normal bombardment of interlayer Cu₁₃ clusters in graphite by 100, 200, and 400-eV argon ions is examined by means of molecular dynamics simulation employing many-body potentials. The formation frequencies of cluster fragments of different sizes are quantified. The dynamics of the process is studied. The main directions of atom displacements are detected. Changes in the atomic structure of targets are discussed.     

Molecular dynamics simulation of bipartite bimetallic clusters under low-energy argon ion bombardment

The evolution of bipartite bimetallic atomic clusters within 5 ps under bombardment with monoenergetic argon ions at the initial energy ranging from 1 eV to 1.4 keV has been simulated by the classical molecular dynamics method with a target obtained from Ni?Al and Cu?Au clusters consisting of 78 and 390 atoms, equally divided between the corresponding monometallic parts, the simulated pairs of which have different heats of intermixing. The changes in the potential energy and temperature, the sputtering yields, and the intensity of the ion-stimulated movement of atoms at the interface of the monometallic parts of clusters of both sizes have been determined as functions of the energy of the bombardment.     

Ranges of implanted atoms under polyatomic cluster bombardment of the Cu (111) surface

A computer simulation of the bombardment of the Cu (111) surface with Cu_N and Au_N polyatomic clusters differing in size (N = 1, 6, and 13) with energies of 0.5 and 5 keV/atom has been performed in the framework of classical molecular dynamics. The spatial distribution of the implanted atoms, their ranges, and range fluctuations (straggling) depending on the size N and energy E/N of the incident cluster has been investigated. It has been shown that an increase in the mean range and range straggling is observed at a fixed energy per incident atom as the cluster size N increases. At the same time, the effect of an increase in the range (at a specified value of E/N) gradually disappears with increasing cluster energy, whereas the effect of an increase in straggling is retained. These tendencies qualitatively agree with the available experimental observations. It has been shown that the dominating contribution to the increase in the atom range of the implanted cluster is made by the so-called clearing-the-way effect, which is weakened with increasing the incident cluster energy. The effect of the range straggling increasing is significantly due to the presence of nonlinear “spike” effects at the bombarded target.     

Relative sputtering yields from close-packed directions in nickel under low-energy Ar bombardment

A new approach to low-energy sputtering was developed wherein a monoenergetic Ar⁺ ion beam of the order of 10⁻⁹ A impinged onto a crystalline nickel target. Target preparation consisted of plating about 100 monolayers of high specific activity Ni-63 onto a coldrolled nickel substrate and then heating the target above its recrystallization temperature under ultra-high vacuum. The result was a highly ordered polycrystalline structure which, when sputtered, behaved like the (100) surface of a nickel single crystal. Approximately 25 percent of the surface atoms were Ni-63. Sputtered material was collected on a molybdenum foil which was subsequently analyzed by radiotracer techniques.

Experimental results concerning sputtering from [110] and [100] close-packed directions in nickel under bombardment by Ar⁺ ions of energy 25 eV to 600 eV are reported. The relative sputtering yields from [110] directions are presented as a function of incident ion energy for 75° and 15° ion incidence measured with respect to the [110] directions, and the extrapolated thresholds are compared with theoretical predictions.

In addition to the expected deposits on the foil due to sputtering from individual closepacked directions, secondary deposits occurred which are attributed to specular reflection of sputtered nickel atoms from the molybdenum foil.     

Molecular dynamics study of the sputtering of Al cluster by Ar and Kr atoms

The numerical studies of the dynamics of the crystaline lattice formed by atoms requires the detailed knowledge of the forces between these atoms. In our contribution we concentrate on molecular dynamics study of sputtering of Al cluster in the form of the cube (i.e. eight Al atoms). The sputtering is due to impact of Ar and Kr atoms of energy 550 eV. We compare the use of the potential between atoms either of Molière type or the embedded atom potential which has been proposed recently. For the choice of both potential the spectra of sputtered particles were calulated and the comparison was made.     

Atomic layer growth on Al(111) by ion bombardment

We study equilibrium crystal shapes (ECS) near facet ridge end points (FRE) by means of a numerical study of a body-centered solid-on-solid model on a square lattice with an enhanced uniaxial interaction range. This tests the stability of the so-called stochastic FRE point where the model maps exactly onto one dimensional Kardar-Parisi-Zhang-type growth and where the local ECS is simple. We find that the generic shapes are more complex. They contain first-order faceted to rough boundaries terminating in Pokrovsky-Talapov-type end points, and first-order ridges inside the rounded part of the ECS where two rough surface orientations coexist.     

Classical molecular dynamic simulation of (111) Si and Al surface sputtering under bombardment by polyatomic clusters

The self-sputtering processes of (111) Si and Al surfaces under bombardment by Si _N and Al _N ions and clusters (N = 1−60) with the same energy per particle-projectile atom (1 keV/atom) are studied in this paper. The nonlinear effects produced in the target during the development stage of an atomic-collision cascade and during the postcascade stage are analyzed, and a correlation between these effects and secondary emission characteristics is found. The study has been carried out in the framework of classical molecular dynamics. As a result, a number of features of (111) Si and Al surface sputtering and erosion have been revealed. Thus, it has been established that the sputtering yield increases nonadditively as the size N of the implanted cluster increases at N > 10, which is related to the appearance of nonlinear cascades and the postcascade heat spike, and is accompanied by microcrater formation. It is shown that the implantation of clusters into the Si target leads to the formation of amorphous regions.     

Dual-oriented thin crystals of molybdenum grown under Ar+ ion bombardment

Ar⁺ sputtering of an Cu(111) surface while simultaneously supplying Mo atoms is known to induce an oriented growth of Mo thin crystals, or seed-layers, on evolving conical Cu protrusions. The seed-layers thus formed are shown to be dual-oriented, or bicrystalline, consisting of columnar crystallites grown homo-epitaxially. The orientation relationship between the two types of crystallites was (100)_I (111)_II with [001]_I [110]_II, and this bicrystallinity probably resulted from a non-uniform charge-up of the layers' growth front. As concluded from high-resolution electron microscopy, the Mo(100) stacking is elastically converted into the Mo(111) stacking and vice versa, under the influence of tensile stress. The homo-epitaxy that the seed-layers exhibited is believed to reflect the mutual convertibility of the Mo(100) and (111) stackings.     

Study of gold nanocluster sputtering under 38-keV Au ion bombardment by a classical molecular dynamics method

The computer simulation of the interaction of 38-keV Au₁ ions with isolated spherical Au _N nanoclusters of diameters 2.6 and 18 nm is performed in the framework of the classical molecular dynamics (MD) method. The distribution of the absorbed energy ε per one atom of the irradiated cluster and the sputtering yields are analyzed for different ratios of the nanocluster diameter D to the average projective range R _p of the bombarding ion. It is established that the small values of the absorbed energy (ε ? ε_max = E/N) are most probable for D < R _p, and either small (ε ? ε_max) or the maximum possible (ε ～ ε_max) values are mainly realized for D ≤ R _p. It is shown that the total sputtering yield depends weakly on the impact parameter. It is demonstrated for the first time that the irradiated cluster, as a whole, can be ejected by direct impact with a probability of approximately 6–13%. Such events are realized in the cases where the bombarding ion causes secondary cluster-atom emission in the dominant direction to a substrate, with the result that an unsputtered cluster fraction acquires momentum in the opposite direction. This recoil effect can be one of the mechanisms for desorption of nanoclusters deposited on the surface under ion (or cluster) bombardment.     

Molecular dynamics simulation of defect formation in an aluminum crystal under low-energy ion bombardment

Atomic collision cascades initiated by Ar and Xe ions (with energies of 25, 40, and 50 eV) normally incident on the Al(100) crystal surface at a crystal temperature of 300 K have been simulated by the molecular dynamics technique. The formation of vacancies and radiation-adsorbed and interstitial atoms in a cascade is discussed. It is demonstrated that the numbers of surface and bulk vacancies formed in cascades under bombardment of the Al(100) surface by Xe ions reach two maxima within 0.2–0.3 and 0.7–1.0 ps after the cascade initiation, whereas the number of vacancies generated under bombardment by Ar ions reaches one maximum within 0.2–0.3 ps after the cascade initiation.     

Investigation of oxygen adsorption on Cu(110) by low-energy ion bombardment

The interaction of molecular oxygen with a Cu(110) surface is investigated by means of low energy ion scattering (LEIS) and secondary ion emission. The position of chemisorbed oxygen relative to the matrix atoms of the Cu(110) surface could be determined using a shadow cone model, from measurements of Ne⁺ ions scattered by adsorbed oxygen atoms. The adsorbed oxygen atoms are situated 0.6 ± 0.1 Å below the midpoint between two adjacent atoms in a 〈100〉 surface row. The results of the measurements of the ion impact desorption of adsorbed oxygen suggest a dominating contribution of sputtering processes. Ion focussing effects also contributes to the oxygen desorption. The ion induced and the spontaneous oxygen adsorption processes are studied using different experimental methods. Sticking probability values obtained during ion bombardment show a strong increase due to the ion bombardment.     

Step edge sputtering yield at grazing incidence ion bombardment

The surface morphology of Pt(111) was investigated by scanning tunneling microscopy after 5 keV Ar+ ion bombardment at grazing incidence in dependence of the ion fluence and in the temperature range between 625 and 720 K. The average erosion rate was found to be strongly dependent on the ion fluence and the substrate temperature during bombardment. This dependence is traced back to the variation of step concentration with temperature and fluence. We develop a simple model allowing us to determine separately the constant sputtering yields for terraces and for impact area stripes in front of ascending steps. The experimentally determined yield of these stripes--the step-edge sputtering yield--is in excellent agreement with our molecular dynamics simulations performed for the experimental situation.     

Ar adsorptions on Al (111) and Ir (111) surfaces: a first-principles study

We investigate the adsorptions of Ar on Al (111) and Ir (111) surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer (ML) using the density functional theory within the generalized gradient approximation of Perdew, Burke and Ernzerhof functions. The geometric structures, the binding energies, the electronic properties of argon atoms adsorbed on Al (111) and Ir (111) surfaces, the difference in electron density between on the Al (111) surface and on the Ir (111) surface and the total density of states are calculated. Our studies indicate that the most stable adsorption site of Ar on the Al (111) surface is found to be the fcc-hollow site for the (2 × 2) structure. The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML. For the Ar adsorption on Ir (111) surface at the same coverage, the most favourable site is the hcp-hollow site, with a corresponding binding energy of 0.493 eV. The total density of states (TDOS) is analysed for Ar adsorption on Al (111) surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s, 3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital. For Ar adsorption on Ir (111) surface, the conclusion is that the main interaction in the process of Ar adsorption on Ir (111) surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.