A computer simulation of nucleation and growth of thin films

~~A computer simulation of nucleation and growth of thin films~~     

Study on the surface performance of carbon fibres irradiated by γ-ray under different irradiation dose

The technology of high-energy irradiation is widely used in the field of material interface modification because of its high efficiency, energy conservation and environment friendliness. In this paper, γ-ray irradiation graft technology was used in order to enhance the surface performance of the carbon fibre (CF). The surface chemical elements and functional groups of untreated and irradiated CF were observed by photoelectron spectroscopy (XPS). The results show that the value of O/C and the quantity of oxygen functional groups on CF surface were enhanced efficiently after treatment by γ-ray irradiation graft technology. The morphology of CF was characterized by scanning electron microscopy (SEM) and atom forced microscopy (AFM), respectively. The surface roughness of CF was greatly increased compared with the untreated CF. Moreover, the interface performance was clearly improved after irradiation.     

Epitaxial growth of titanium oxide thin films on c-cut and α-cut sapphire substrates

C-cut and α-cut sapphire substrates are used to grow epitaxial titanium oxide films by pulsed-laser deposition at 700 °C under a controlled oxygen pressure in the 10⁻¹-10⁻⁵ mbar range. The rutile phase is evidenced in films whatever the substrate and the oxygen pressure while the anatase phase is only observed on c-cut sapphire substrate and for oxygen pressure down to 10⁻³ mbar. No other titanium oxide phases (i.e. TiO, Ti₂O₃ or Magneli phases) are identified despite the oxygen-deficiency observed in films grown at low oxygen pressure. According to asymmetric X-ray diffraction measurements performed on films, the main axis growth and the in-plane epitaxial relationships between titanium oxide films and sapphire substrates are found to be depending on the orientation of the sapphire basal plane and on the oxygen pressure. The anatase crystallites are highly oriented with the following epitaxial relationship . The rutile phase is (2 0 0) oriented on c-cut sapphire substrate and displays two distinct in-plane relationships: . The use of α-cut sapphire substrate leads to the growth of rutile crystallites (2 0 0) or (1 0 1) oriented. In these cases, the in-plane orientations are , respectively. For the two substrates used, schematic views of atomic arrangement of the different interfaces are proposed.     

Self-assembly and growth of manganese phthalocyanine on an Au（111） surface

Self-assembly and growth of manganese phthalocyanine (MnPc) molecules on an Au(111) surface is investigated by means of low-temperature scanning tunneling microscopy. At the initial stage, MnPc molecules preferentially occupy the step edges and elbow sites on the Au(111) surface, then they are separately adsorbed on the face-centered cubic and hexagonal closely packed regions due to a long-range repulsive molecule—molecule interaction. After the formation of a closely packed monolayer, molecular islands with second and third layers are observed.     

Crystal growth of phosphor perovskite titanate thin films under excimer laser irradiation

Ca_0.997Pr_0.002TiO₃ (CPTO) thin films that show strong red luminescence were successfully prepared by means of an excimer laser assisted metal organic deposition (ELAMOD) process with a KrF laser at a fluence of 100 mJ/cm², a pulse duration of 26 ns, and a repetition rate of 20 Hz at 100°C in air. The CPTO films grew on the silica, borosilicate, and indium-tin-oxide (ITO) glasses. The crystallinity of the CPTO films depended on the substrates; the films were well grown on the borosilicate and ITO glasses compared to the silica glass. To elucidate the key factors for the crystallization of the CPTO films in this process, we carried out numerical simulations for the temperature variation at the laser irradiation, using a heat diffusion equation, and compared the experimental data with thermal simulations. According to the results, we have shown that a large optical absorbance of the film and a small thermal conductivity of the substrate provide effective annealing time and temperature for the crystallization of the CPTO films, and polycrystalline intermediate layer which has a large optical absorption such as the ITO also plays a key role for the nucleation of the CPTO crystals in the ELAMOD process.     

Heterogeneous Chemiluminescence of Crystal Phosphors on X‐Ray or UV Irradiation

Using a highvacuum assembly with molecular beams and setups with an implemented atom probe, we investigated atomic and molecular adsorption luminescence of the oxides CaOBi and MgO in O and O₂ beams and also radicalrecombination luminescence excited by H and O atoms in ZnS and in ZnS,CdS samples activated with silver, copper, and the rareearth element Tm. It is established that exposure to UV light and xray radiation of the CaOBi, MgO, and ZnSTm samples, where the mechanism of direct excitation of heterogeneous chemiluminescence (HCL) is realized, does not influence the characteristics of the heterogeneous chemiluminescence, whereas similar exposure of the ZnS,CdSCu,Al and ZnS,CdSAg samples and of selfactivated ZnS, in which the excitation of heterogeneous chemiluminescence is due to the ionization of the lattice, leads to an increase in the intensity of heterogeneous chemiluminescence up to five orders of magnitude. The mechanisms of the phenomenon are considered.     

Features of changes in the surface structure of K-208 glass under electron—proton irradiation

Changes in the surface structure of K-208 glass after single-time irradiation of its samples with 20-keV electrons and protons are studied using atomic-force microscopy. Irradiation is performed in a vacuum chamber under a pressure of 10^–4 Pa; the densities of the electron (? _e ) and proton (? _р ) fluxes are varied in the range of 10¹⁰–2.5 × 10¹¹ cm^?2 s^?1. Analysis of the samples irradiated in the case where the parameters ? _e and ? _р increased in a stepwise manner makes it possible to study the appearance, growth, and evolution of microscopic structures on their surfaces. The radiation-stimulated processes of defect annealing and the release and field diffusion of alkali metal ions are accompanied by crystallization of the irradiated glass layer, which gives grounds for the use of dislocation mechanisms for mass transfer in explaining the formation of microprotrusions on its surface. It is shown that the character of changes in the structure is determined by the values of the parameters ? _e and ? _р and the ratio between them. In particular, it is established that, in the case of electron— proton irradiation of the glass, electrostatic discharges begin to noticeably affect the formation of microprotrusions for ? _е > 3? _р .     

Formation and evolution of self-organized hexagonal patterns on silicon surface by laser irradiation in water

It was found that laser irradiation of silicon immersed in water can lead to regular hexagonal patterns on the silicon surface with period of ∼10 μm within several tens of minutes. The formation and the evolution of the surface patterns can be interpreted as Rayleigh–Taylor instability of the melted silicon layer under the interfacial pressure formed by fast boiling of the interfacial water at the laser-heated silicon surface. Based on the mechanism, a liquid film equation was proposed. The time evolution of the patterns was then compared with that of the well-defined classical Rayleigh–Taylor instability system. It showed that the two systems were qualitatively consistent in several aspects, supporting the Rayleigh–Taylor instability mechanism proposed.     

Influence of impurity elements on the nucleation and growth of Si in high purity melt-spun Al–Si-based alloys

The nucleation and growth of Si has been investigated by TEM in a series of high purity melt spun Al–5Si (wt%)-based alloys with a trace addition of Fe and Sr. In the as-melt-spun condition, some twinned Si particles were found to form directly from the liquid along the grain boundary. The addition of Sr into Al–5Si-based alloys promotes the twinning of Si particles on the grain boundary and the formation of Si precipitates in the α-Al matrix. The majority of plate-shaped and truncated pyramid-shaped Si precipitates were also found to nucleate and grow along {111}_α-Al planes from supersaturated solid solution in the α-Al matrix. In contrast, controlled slow cooling decreased the amount of Si precipitates, while the size of the Si precipitates increased. The orientation relationship between these Si precipitates and the α-Al matrix still remained cube to cube. The β-Al₅FeSi intermetallic was also observed, depending on subsequent controlled cooling.     

Ablation and ultrafast dynamics of zinc selenide under femtosecond laser irradiation

The study on femtosecond laser-material interaction,especially the topics of laser ablation theorem and ul-trafast dynamics in the process[1-9], has been a veryrich subject in the last few decades. The spotlightsare confined to metal[4,5,9], transparent material[7], IVsemiconductors[2], and III-V compounds[3,6,8], ratherthan the II-VI compounds[10]. ZnSe is an importantluminescent II-VI semiconductor material, with a bandgap of 2.7 eV. Its transmission range is 0.5—22 μm, andit is cons…     

Simulation of multilayer homoepitaxial growth on Cu （100） surface

The processes of multilayer thin Cu films grown on Cu (100) surfaces at elevated temperature (250--400\,K) are simulated by mean of kinetic Monte Carlo (KMC) method, where the realistic growth model and physical parameters are used. The effects of small island (dimer and trimer) diffusion, edge diffusion along the islands, exchange of the adatom with an atom in the existing island, as well as mass transport between interlayers are included in the simulation model. Emphasis is placed on revealing the influence of the Ehrlich--Schwoebel (ES) barrier on growth mode and morphology during multilayer thin film growth. We present numerical evidence that the ES barrier does exist for the Cu/Cu(100) system and an ES barrier $E_{\rm B} >0.125$\,eV is estimated from a comparison of the KMC simulation with the realistic experimental images. The transitions of growth modes with growth conditions and the influence of exchange barrier on growth mode are also investigated.     

STM study of nucleation of Ag on Si(111)−(7 × 7) surface

Initial stages of Ag on Si(111)−(7 × 7) surface nucleation were studied at submonolayer coverage. Samples were prepared by thermal evaporation of Ag from tungsten wire under UHV conditions (p<2.5 × 10⁻⁸ Pa). Various deposition rates (0.002–0.1 ML s⁻¹) were used to prepare Ag island films with coverages (0.002–2) ML (1 ML ≈ 7.58 × 10¹⁴ atoms cm⁻²) at room temperature. We observed preferential growth on faulted half unit cells (F cells). At constant coverage both the island density and ratio of occupied F and U (unfaulted) cells are independent of the deposition rate, which is an evidence for dominant influence of substrate structure. The preference of nucleation in the F cells against U cells decreases with the coverage until the ratio is 1:1 for 1 ML Ag film. We have observed that presence of an Ag island in any type of the half unit cell (F or U) considerably reduces nucleation probability in neighbouring cells. This results in forming of structural patterns observed among randomly grown Ag-islands which is a new feature found for Ag/Si(111)−(7 × 7) system. Presented at the VIII-th Symposium on Surface Physics, Třešt’ Castle, Czech Republic, June 28 – July 2, 1999. This work was supported by the Grant Agency of Charles University — projects GAUK 34/97 and 147/99, by the Grant Agency of Czech Republic — project GAČR 202/97/1109 and by the Ministry of Education grant VS 97116.     

Laser irradiation effects on the surface,structural and mechanical properties of Al–Cu alloy 2024

Laser irradiation effects on surface, structural and mechanical properties of Al–Cu–Mg alloy (Al–Cu alloy 2024) have been investigated. The specimens were irradiated for various fluences ranging from 3.8 to 5.5 J/cm² using an Excimer (KrF) laser (248 nm, 18 ns, 30 Hz) under vacuum environment. The surface and structural modifications of the irradiated targets have been investigated by scanning electron microscope (SEM) and X-ray diffractometer (XRD), respectively. SEM analysis reveals the formation of micro-sized craters along the growth of periodic surface structures (ripples) at their peripheries. The size of the craters initially increases and then decreases by increasing the laser fluence. XRD analysis shows an anomalous trend in the peak intensity and crystallite size of the specimen irradiated for various fluences. A universal tensile testing machine and Vickers microhardness tester were employed in order to investigate the mechanical properties of the irradiated targets. The changes in yield strength, ultimate tensile strength and microhardness were found to be anomalous with increasing laser fluences. The changes in the surface and structural properties of Al–Cu alloy 2024 after laser irradiation have been associated with the changes in mechanical properties.     

Influence of annealing on the structure of nanoporous oxide films on the surface of titanium‒aluminum powder alloy

Oxide films obtained during anodization of Ti?40% Al sintered powder samples in fluorine-containing electrolytes are investigated. With scanning electron microscopy and X-ray phase analysis, it is demonstrated that an X-ray amorphous nanoporous anodic oxide film is formed on the surface of the powder microparticles under optimal anodization conditions. After annealing at T = 1093 K in air and vacuum (10^?2 Pa), the oxide films are revealed to crystallize with its regular porous structure retained. The composition of the polycrystalline anodic-oxide films annealed in air is a mixture involving TiO₂ (anatase and rutile) and α- and γ-Al₂O₃ phases and Ti₂O₃ and Al₂TiO₅ traces. The vacuum annealing process makes it possible to identify TiO₂, in which anatase is the main phase, α- and γ-Al₂O₃, and Ti₂O₃ and TiO traces. However, rutile is not revealed. The presented results indicate that the application of the anodic nanostructuring of Ti?40% Al powders is promising for the obtainment of new photocatalytic active nanomaterials.     

Atomistic calculation of point-defect diffusion anisotropy and irradiation growth in α -zirconium

The configuration and energetics of the mono-vacancy and self-interstitial of hcp zirconium, both in the ground state and the saddle-point configurations, are computed atomistically using the conjugate gradient method, from which the diffusion anisotropy difference (DAD) between the two types of defects is obtained. Based on this information, the growth rates of interstitial loops of different Burgers vectors in a zirconium foil irradiated in a high-voltage electron microscope and the stress-free in-reactor deformation rates in hcp zirconium are directly calculated. Experimental observations in both cases are shown to be well accounted for. The significance of the DAD effect is thus directly confirmed.     

“In vivo” STM studies of the growth of Germanium and Silicon on Silicon

A scanning tunneling microscope (STM) capable of imaging during crystal growth from the vapour is described. This method (MBSTM) opens the possibility to follow the growth process of semiconductor molecular beam epitaxy (MBE) in vivo. The ability of the microscope to access the evolution of specific features during growth is demonstrated by images of the Si homoepitaxy. The transition from initial multilayer to layer-by-layer growth was imaged in Si(1 1 1) homoepitaxy. In Si/Si(1 0 0) homoepitaxy the fractional coverage of non-equivalent terraces was studied as function of coverage and a theoretically predicted transient growth mode was observed. In Ge on Si(1 1 1) heteroepitaxy the nucleation of 3D Ge islands was observed. When 3D islands occurred on the surface an etching of the 2D Stranski-Krastanov layer was observed.     

Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation

The effect of Re on stacking fault(SF) nucleation under shear strain in Ni is investigated using the climbing image nudged elastic band method with a Ni–Al–Re embedded-atom-method potential. A parameter(?Eb sf), the activation energy of SF nucleation under shear strain, is introduced to evaluate the effect of Re on SF nucleation under shear strain. Calculation results show that ?Eb sfdecreases with Re addition, which means that SF nucleation under shear strain in Ni may be enhanced by Re. The atomic structure observation shows that the decrease of ?Eb sfmay be due to the expansion of local structure around the Re atom when SF goes through the Re atom.     

Multi-impurity effects on the entanglement of anisotropic Heisenberg ring XXZ under a homogeneous magnetic field

The effects of multi-impurity on the entanglement of anisotropic Heisenberg ring XXZ under a homogeneous magnetic field are studied. The impurities make the equal pairwise entanglement in a ring compete with each other so that the pairwise entanglement exhibits oscillation. If the impurities are of larger couplings, both the critical temperature and pairwise entanglement can be improved.     

The effect of laser surface treatment of Al-Si alloy on the surface hardness and structure

In this paper, some samples of Al-Si alloy with various silicon content were treated by laser beam. The effects on structure, hardness and substructure of samples were investigated. The experimental results show that the primary crystal Al and eutectic silicon in the laser treated samples is got thinning obviously, the mosaic dimension is decreased and the dislocation density is increased.     

Effect of in vacuo surface pre-treatment on the growth kinetics and chemical constitution of ultra-thin oxide films on Al–Mg alloy substrates

The effect of in vacuo substrate surface pre-treatment on the growth kinetics and chemical constitution of ultra-thin (<3 nm) oxide films grown on bare Al–1.1 at.% Mg alloy surfaces was studied by a combined experimental approach of real-time in situ spectroscopic ellipsometry (RISE) and angle-resolved X-ray photoelectron spectroscopy (AR-XPS). One alloy surface pre-treatment prior to oxidation consisted of the removal of the native oxide and other contaminants on the alloy surface by sputter-cleaning under UHV conditions. A second surface pre-treatment involved exposing such sputter-cleaned surfaces to a short in vacuo annealing step at 460 K. Next, ultra-thin (<3 nm) oxide films were grown on these two pre-treated alloy surfaces by exposure to O₂(g) within the temperature range of T = 300–485 K (at pO₂ = 1 × 10^?4 Pa). It was found that, as long as the chemical segregation of Mg from the alloy’s interior to the alloy/oxide interface is kinetically hindered, the oxide-film growth kinetics, the developing oxide-film constitution, as well as the local chemical states of the Al and Mg cations in the oxide layer depend strongly on the alloy surface pre-treatment. At T ? 450 K, the thermally-activated interfacial segregation of Mg becomes pronounced and, only then, the developing oxide-film constitution is approximately independent of the surface pre-treatment.