Molecular Dynamics Simulation of Thin Film Growth

随着现代计算机的出现， 凝聚态物理问题的数值模拟 现实的模型。 分子动力学（MD）是一种计算 技术，允许研究的统计力学， 和运输在许多身体系统通过同时解决 经典运动方程的N粒子，其中N是一个大的 number. 从实验的角度来看， 用于制备薄膜和新型材料， 气相沉积技术。 尽管有相当大的 薄膜的生长在基础和应用方面都具有重要意义。 凝聚态物理学，只有有限的努力一直致力于 理论上的理解。 迄今为止的大部分工作 依赖于现象学模型， 这些参数很难通过实验确定。 一些 还进行了有限数量的数值模拟 主要使用蒙特卡罗（MC）方法。 对于薄的生长 然而，动态是至关重要的，MC方法是 不太适合研究动力学行为。 因此 重要的是进行MD研究，以了解 在薄膜生长中的作用。 在许多情况下，数字 模拟还可以为实验研究提供指导。 的 这是因为在数值研究中， 独立地改变参数， 可以确定一个参数相对于其他参数的变化。 这里 他们建议使用MD来刺激和研究各种 关于薄膜的气相生长的问题 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.