Molecular Dynamics Simulation of Thin Film Growth

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With the advent of modern computers it is possible to tackle the numerical simulation of condensed matter physics problems using realistic models. Molecular Dynamics (MD) is a computational technique which allows the study of the statistical mechanics of and transport in many.body systems by solving simultaneously the classical equations of motion of N particles, where N is a large number. From the experimental point of view, much effort has been invested to prepare thin films and novel materials using vapor phase deposition techniques. In spite of the considerable importance that the growth of thin films has in basic and applied condensed matter physics, only limited effort has been dedicated to its theoretical understanding. Most of the work to date relies on phenomenological models relying on a variety of parameters which are hard to determine experimentally. Some limited amount of numerical simulation has also been performed mostly using Monte Carlo (MC) methods. For the growth of thin films however dynamics is of key importance and MC methods are not well suited to study the dynamical behavior. It is therefore of importance to perform MD studies in order to understand the role dynamics has in thin film growth. In many cases, numerical simulation can also provide a guide to experimental studies. The reason for this is that in numerical studies it is possible to change parameters independently so that the relative importance of one parameter with respect to others can be ascertained. Here they propose to use MD to stimulate and study a variety of problems regarding the vapor phase growth of thin films as well as a variety of surface related problems.