Molecular Dynamics Simulation of Thin Film Growth

随着现代计算机的出现，使用现实模型来解决凝聚态物理问题的数值模拟成为可能。分子动力学（MD）是一种计算技术，它允许研究许多分子的统计力学和输运。通过同时求解N个粒子的经典运动方程，其中N是一个大数。从实验的角度来看，利用气相沉积技术制备薄膜和新型材料已经投入了大量的努力。尽管薄膜的生长在基础和应用凝聚态物理中具有相当大的重要性，但对其理论理解的努力有限。迄今为止，大多数工作都依赖于依赖于各种难以通过实验确定的参数的现象学模型。一些数量有限的数值模拟也大多采用蒙特卡罗方法进行。然而，对于薄膜的生长动力学是至关重要的，而MC方法并不适合研究薄膜的动力学行为。因此，为了了解动力学在薄膜生长中的作用，进行动力学研究是很重要的。在许多情况下，数值模拟还可以为实验研究提供指导。这样做的原因是，在数值研究中，可以独立地改变参数，以便确定一个参数相对于其他参数的相对重要性。在这里，他们提出用MD来刺激和研究薄膜气相生长的各种问题，以及各种表面相关的问题。

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.