期刊名称：Journal of Computational Science and Technology
电子版ISSN：1881-6894
出版年度：2009
卷号：3
期号：1
页码：148-158
DOI：10.1299/jcst.3.148
出版社：The Japan Society of Mechanical Engineers
摘要：Kinetic Monte Carlo (KMC) method realizes the millisecond or second order atomistic thin film growth. Twenty five kinds of events which may occur on Al(111) surface were classified. An attempt frequency and an activation energy of each event were defined using vibration analyses and nudged elastic band (NEB) method by which the minimum energy path (MEP) can be reasonably predicted. Temperature and deposition rate dependences of Al(111) film growth were intensively investigated in the present paper. The higher temperature and the lower rate drive the layer-by-layer film structural change. Two types of islands (fcc and hcp) were seen by modeling without considering the events of diffusion of dimer and trimer, while only fcc islands remain with considering such events. Thus, we find that the primitive events of diffusion of dimer and trimer take important roles in determination of surface morphology.
关键词：Kinetic Monte Carlo Method;Thin Film Growth;Island Formation;Nudged Elastic Band Method;Surface Roughness;Numerical Analysis;First Principle Analysis;Aluminum
