晶格失配对异质外延超薄膜生长中成核特性的影响

利用动力学蒙特卡罗方法模拟了异质外延超薄膜生长中的成核过程.研究了薄膜与衬底的晶格失配对超薄膜生长中成核密度、平均核尺寸、标度关系及生长模式的影响.结果发现产生压（张）应变的晶格负（正）失配使生长过程更早（迟）从成核区进入过渡区，失配越大，这一效应越明显.在相同的沉积条件下，负失配导致超薄膜形成较低的成核密度与较大的平均核尺寸，而正失配则相反.成核密度满足标度关系Ns≈(F/D)χ，随着失配度从-0.04增加到0.02，标度系数χ从0.37逐渐减小到0.33，对应超薄膜生长过程从包含二聚体扩散模式转变到无 关键词： 薄膜生长 成核 晶格失配 蒙特卡罗模拟     

磁控溅射ZnO薄膜的成核机制及表面形貌演化动力学研究

利用原子力显微镜分析了ZnO薄膜在具有本征氧化层的Si(100)和Si(111)基片上的表面形貌 随沉积时间的演化. 通过对薄膜生长形貌的动力学标度表征，研究了射频反应磁控溅射条件 下，ZnO薄膜的成核过程及生长动力学行为. 研究发现，ZnO在基片表面的成核过程可分为初 期成核阶段、低速率成核阶段和二次成核阶段. 对于Si(100)基片，三个成核阶段的生长指 数分别为β₁=1.04，β₂=0.25±0.01，β₃=0.74；对 于Si(11 关键词： ZnO薄膜 磁控溅射 生长动力学 成核机制     

On Numerical Solution of Shape Inverse Problems

The new method is proposed for the numerical solution of a class of shape inverse problems. The size and the location of a small opening in the domain of integration of an elliptic equation is identified on the basis of an observation. The observation includes the finite number of shape functionals. The approximation of the shape functionals by using the so-called topological derivatives is used to perform the learning process of an artificial neural network. The results of computations for 2D examples show, that the method allows to determine an approximation of the global solution to the inverse problem, sufficiently closed to the exact solution. The proposed method can be extended to the problems with an opening of general shape and to the identification problems of small inclusions. However, the mathematical theory of the proposed approach still requires futher research. In particular, the proof of global convergence of the method is an open problem.     

A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.     

Form of the Spectra of Nucleus Dimensions in First-Order Phase Transitions

We study a generalization of the analytic theory of first-order phase transitions to the cases of arbitrary droplet growth, of nonisothermal processes, and of heterogeneous centers in the system. We show that in all these cases, the spectra of droplet dimensions are similar. The same forms of the spectra are also obtained for the stationary condensation process in a spatially inhomogeneous system.     

Memory effects in isothermal crystallization II. Isotactic polypropylene

The effects of temperature and duration of melting on the rate of isothermal crystallization of isotactic polypropylene were investigated by differential scanning calorimetry (DSC). Crystallization rates were found to decrease with increasing melt temperature and melting time. The results were discussed in the framework of the theoretical model of transient isothermal crystallization developed by the present authors [1]. The results suggest gradual destruction of predetermined nuclei with activation energyE _a=89±7 kJ/mole as a main mechanism of the observed effects.This work and Part I of this research [1] have been supported in part by Research Grant Number PB 1291/52/93/04 from State Committee for Scientific Research (KBN), Poland, and by 40% MURST founds, Italy.     

Densification and crystallisation of celsian glass derived from alkoxide gel

High density (98% of theoretical) was achieved at 900°C for an all-alkoxide derived bulk celsian gel prior to crystallisation. TEM indicated that crystallisation was dominated by volume nucleation and growth of hexagonal disc shaped hexacelsian. Kinetic studies using SEM indicate a maximum nucleation rate at 980°C and an activation energy for crystal growth of 566 KJ/mol. The high rates of densification and of nucleation are attributed to the high OH content in the gel-derived glass.     

The thermal properties of complex, nanophase-separated macromolecules as revealed by temperature-modulated calorimetry

Linear, flexible macromolecules are long recognized as phase structures limited to micrometer and nanometer dimensions with covalent bonds crossing the interfaces. This special, usually non-equilibrium structure leads to unique properties and a multitude of changes for different thermal and mechanical histories. Analyses that enable the study of these properties are temperature-modulated calorimetry and related techniques which allow the separation of equilibrium and non-equilibrium responses. Research on these topics is reviewed and combined to a model for the nanophases. The new approach to the complex nanophase systems yields a better understanding of the relationship between structure and thermodynamic properties. Special emphasis is placed on the size and surface effects on the glass and melting transitions, the development of rigid-amorphous phases, and the reversible melting within the globally metastable structure.     

Kinetics of underpotential deposition and nucleation of copper on the Pt(111) face in the presence of acetonitrile

The kinetics of underpotential deposition, three-dimensional nucleation, and growth of copper deposits at cathodic overpotentials on a Pt(111) electrode in solutions containing 0.5 M H₂SO₄, 10 mM CuSO₄, and 0–200 mM acetonitrile (AcN) is studied by the cyclic voltammetry, potentiostatic current transients, and scanning probe microscopy methods. At low volume concentrations of acetonitrile ([AcN] ≤ 4 mM), adsorbed acetonitrile molecules accelerate the formation of a co-adsorption lattice of copper adatoms with anions due to local electrostatic effects at the charged interface. At higher concentrations, the underpotential deposition process is hampered, but the desorption of copper adatoms occurs at potentials more positive than those at low acetonitrile concentrations. This effect is attributed to a stabilizing action of acetonitrile molecules situated on the layer of copper adatoms and, in part, on platinum. At [AcN] = 0.4–40 mM, adsorbed acetonitrile molecules accelerate the growth of the bulk copper deposit, but the nucleation stage is hindered. The dependence of the copper amount on the deposition potential at [AcN] = 40 mM exhibits a maximum at 0.15–0.17 V. This effect was previously observed in weakly acid solutions (pH 1.7–3.0) containing no acetonitrile. The maximum rate of the deposit growth corresponds to an optimum number of crystallites (which is not too great) and an optimum distance between the growing centers in conditions of mixed kinetics “diffusion + electron transfer.” A substantial number of complexes Cu(I)-AcN forms at high acetonitrile concentrations.     

Mechanistic Aspects of Carbon Nanotube Nucleation and Growth

The discovery, synthesis, characterization, and applicability of carbon nanotubes have produced tremendous excitement and interest among scientists and engineers. In particular, the use of these unique tubular nanostructures for new strong lightweight materials, nanoelectronics, fuel storage and cells, electron emitters and bio, scanning probe microscopy, and chemical sensing devices has created an intense effort to advance the synthesis so as to mass produce carbon nanotubes with control over diameter and helicity. The massive and controlled synthesis of this heralded nanostructure has been a great challenge. Although significant progress has advanced the preparation, more synthetic development is required. The syntheses have so far involved three main approaches: arc discharge vaporization, laser vaporization, and catalytic chemical vapor deposition. The synthetic trend has progressed to a point where further advancement with these techniques will require a better understanding of the mechanism of nucleation and growth. The mechanics of carbon nanotube nucleation and growth involve very complex and diverse phenomena occurring under extreme conditions and on the mesoscopic scale. As yet the detail mechanism is unknown. Difficulties with experimental probing and computational simulation have increased the mystery of this mechanism. This review presents an account of research on the synthesis of carbon nanotubes and the mechanism of formation. This overview includes all three mentioned synthetic approaches and hybrids thereof. On the basis of this broad account a comprehensive mechanism for carbon nanotube nucleation and growth naturally arises. This mechanism is qualitative and it hopes to inspire more quantitative exploration and synthetic advancement.