薄膜生长模型与计算机模拟

Computer simulation and the modeling of thin film growth

阐述了计算机模拟薄膜生长研究在纳米材料设计中的重要意义。通过最近多篇文献报道,归类介绍了常见的薄膜生长模型、原理及方法,并详细对比了分子动力学、蒙特卡罗和量子力学3类方法、原理及应用特点。报道了国内外近几年薄膜生长模型与模拟的一些研究成果。结合不同的方法与原理,以分子动力学结合蒙特卡罗模型为重点,简要评述了这些模型及模拟特点,并提出了作者的一些见解。分析了多元化合物薄膜生长模拟的技术难点,指出了量子力学计算理论与方法同分子动力学、蒙特卡罗模型相结合的新型模型是解决这一难题的发展方向,展望了今后国内外的发展趋势。

A review of fundamental principles and methods and common models of thin film growth in about 30 recent publications. The important significance of computer simulation in thin film growth was emphasized throughout. The molecular dynamics model, Monte Carlo model and the quantum mechanics model and their applications were discussed in detail. New national and international research was reported, these model theories, methods, results and their advantages and shortcomings were analysed by the authors who discuss future trends and applications. The difficulty of the key techniques of complex oxide thin film growth simulation was discussed, new models such as ab initio MD and quantum Monte Carlo model, produced from traditional methods mentioned above, will become the most important approaches to resolve these problems .