Introduction to Step Dynamics and Step Instabilities

This paper provides an elementary introduction to the basic concepts used in describing epitaxial crystal growth in terms of the thermodynamics and kinetics of atomic steps. Selected applications to morphological instabilities of stepped surfaces are reviewed, and some open problems are outlined.Comment: To appear in the Proceedings of the Oberwolfach workshop on Multiscale Modeling in Epitaxial Growt

Instabilities in crystal growth by atomic or molecular beams

The planar front of a growing a crystal is often destroyed by instabilities. In the case of growth from a condensed phase, the most frequent ones are diffusion instabilities, which will be but briefly discussed in simple terms in chapter II. The present review is mainly devoted to instabilities which arise in ballistic growth, especially Molecular Beam Epitaxy (MBE). The reasons of the instabilities can be geometric (shadowing effect), but they are mostly kinetic or thermodynamic. The kinetic instabilities which will be studied in detail in chapters IV and V result from the fact that adatoms diffusing on a surface do not easily cross steps (Ehrlich-Schwoebel or ES effect). When the growth front is a high symmetry surface, the ES effect produces mounds which often coarsen in time according to power laws. When the growth front is a stepped surface, the ES effect initially produces a meandering of the steps, which eventually may also give rise to mounds. Kinetic instabilities can usually be avoided by raising the temperature, but this favours thermodynamic instabilities. Concerning these ones, the attention will be focussed on the instabilities resulting from slightly different lattice constants of the substrate and the adsorbate. They can take the following forms. i) Formation of misfit dislocations (chapter VIII). ii) Formation of isolated epitaxial clusters which, at least in their earliest form, are `coherent' with the substrate, i.e. dislocation-free (chapter X). iii) Wavy deformation of the surface, which is presumably the incipient stage of (ii) (chapter IX). The theories and the experiments are critically reviewed and their comparison is qualitatively satisfactory although some important questions have not yet received a complete answer.Comment: 90 pages in revtex, 45 figures mainly in gif format. Review paper to be published in Physics Reports. Postscript versions for all the figures can be found at http://www.theo-phys.uni-essen.de/tp/u/politi

Analytic Formulas for the Orientation Dependence of Step Stiffness and Line Tension: Key Ingredients for Numerical Modeling

We present explicit analytic, twice-differentiable expressions for the temperature-dependent anisotropic step line tension and step stiffness for the two principal surfaces of face-centered-cubic crystals, the square {001} and the hexagonal {111}. These expressions improve on simple expressions that are valid only for low temperatures and away from singular orientations. They are well suited for implementation into numerical methods such as finite-element simulation of step evolution.Comment: 10 pages; reformatted with revtex (with typos corrected) from version accepted by SIAM--Multiscale Modeling and Simulation on Nov. 21, 2006; greatly expanded introduction, several minor fixes (mostly stylistic

Growth instability due to lattice-induced topological currents in limited mobility epitaxial growth models

The energetically driven Ehrlich-Schwoebel (ES) barrier had been generally accepted as the primary cause of the growth instability in the form of quasi-regular mound-like structures observed on the surface of thin film grown via molecular beam epitaxy (MBE) technique. Recently the second mechanism of mound formation was proposed in terms of a topologically induced flux of particles originating from the line tension of the step edges which form the contour lines around a mound. Through large-scale simulations of MBE growth on a variety of crystalline lattice planes using limited mobility, solid-on-solid models introduced by Wolf-Villain and Das Sarma-Tamborenea in 2+1 dimensions, we propose yet another type of topological uphill particle current which is unique to some lattice, and has hitherto been overlooked in the literature. Without ES barrier, our simulations produce spectacular mounds very similar, in some cases, to what have been observed in many recent MBE experiments. On a lattice where these currents cease to exist, the surface appears to be scale-invariant, statistically rough as predicted by the conventional continuum growth equation.Comment: 10 pages, 12 figure

Kinetic modelling of epitaxial film growth with up- and downward step barriers

The formation of three-dimensional structures during the epitaxial growth of films is associated to the reflection of diffusing particles in descending terraces due to the presence of the so-called Ehrlich-Schwoebel (ES) barrier. We generalize this concept in a solid-on-solid growth model, in which a barrier dependent on the particle coordination (number of lateral bonds) exists whenever the particle performs an interlayer diffusion. The rules do not distinguish explicitly if the particle is executing a descending or an ascending interlayer diffusion. We show that the usual model, with a step barrier in descending steps, produces spurious, columnar, and highly unstable morphologies if the growth temperature is varied in a usual range of mound formation experiments. Our model generates well-behaved mounded morphologies for the same ES barriers that produce anomalous morphologies in the standard model. Moreover, mounds are also obtained when the step barrier has an equal value for all particles independently if they are free or bonded. Kinetic roughening is observed at long times, when the surface roughness w and the characteristic length $\xi$ scale as $w ~ t^\beta$ and $\xi ~ t^\zeta$ where $\beta \approx 0.31$ and $\zeta \approx 0.22$, independently of the growth temperature.Comment: 15 pages, 7 figure

Density Functional Theory of Epitaxial Growth of Metals

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how DFT can be used to calculate parameters of microscopic processes such as adsorption and surface diffusion, and how they can be used to study the macroscopic time and length scales of realistic growth conditions. This meso- and macroscopic regime is described by the ab initio kinetic Monte Carlo approach. We discuss several specific theoretical studies that highlight the importance of the different diffusion mechanisms at step edges, the role of surfactants, and the influence of surface stress. The presented results are for specific materials (namely silver and aluminum), but they are explained in simple physical pictures suggesting that they also hold for other systems.Comment: 55 pages, 20 figures, to be published "Growth of Ultrathin Epitaxial Layers", The Chemical Physics of Soild Surfaces, Vol. 8, Eds D. A. King and D. P. Woodruff (Elsevier Science, Amsterdam, 1997