Kinetic Monte Carlo simulations of nanocrystalline film deposition
Name
Schuh_Kinetic monte.pdf
Size
1.63 MB
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Adobe PDF
Checksum (MD5)
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Author(s)
Ruan, Shiyun
Schuh, Christopher A
Date Issued
April 2010
Journal
Journal of Applied Physics
Publisher
American Institute of Physics (AIP)
Citation
Ruan, Shiyun, and Christopher A. Schuh. “Kinetic Monte Carlo simulations of nanocrystalline film deposition.” Journal of Applied Physics 107, no. 7 (2010): 073512. © 2010 American Institute of Physics
Version
Final published version
Abstract
A full diffusion kinetic Monte Carlo algorithm is used to model nanocrystalline film deposition, and study the mechanisms of grain nucleation and microstructure formation in such films. The major finding of this work is that new grain nucleation occurs predominantly on surface peaks. Consequently, development of a nanocrystalline structure is promoted by a growth surface with nanoscale roughness, on which new grains can nucleate and grow separately from one another. The grain minor dimension (in the plane of the film) is primarily dictated by surface peak spacing, which in turn is reduced at low temperatures and high deposition rates. The grain major dimension (in the growth direction) is related to the probability of nucleating new grains on top of pre-existing ones, with finer grains being formed at low temperatures and low grain boundary energies. Because vacancies kinetically pin grain boundaries, high vacancy content, which is obtained at high deposition rate, also favors nanograins. Consistent with empirical observations common in the experimental literature, it is found that as grains shrink, they transition from elongated to equiaxed.
MIT Department
Massachusetts Institute of Technology. Institute for Soldier Nanotechnologies
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/1.3331986
