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Journal of Computational Science and Technology
Vol. 3 (2009) No. 1 P 148-158

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http://doi.org/10.1299/jcst.3.148

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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.

Copyright © 2009 by The Japan Society of Mechanical Engineers

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