@Article{CiCP-2-1,
author = {},
title = {Simulation of Impurity Diffusion in a Strained Nanowire Using Off-Lattice KMC},
journal = {Communications in Computational Physics},
year = {2007},
volume = {2},
number = {1},
pages = {164--176},
abstract = {<p style="text-align: justify;">Kinetic Monte Carlo (KMC) is a stochastic model used to simulate crystal
growth. However, most KMC models rely on a pre-defined lattice that neglects dislocations,
lattice mismatch and strain effects. In this paper, we investigate the use of a
3D off-lattice KMC algorithm. We test this method by investigating impurity diffusion
in a strained FCC nanowire. While faster than a molecular dynamics simulation, the
most general implementation of off-lattice KMC is much slower than a lattice-based
algorithm. An improved procedure is achieved for weakly strained systems by precomputing
approximate saddle point locations based on unstrained lattice structures.
In this way, one gives up some of the flexibility of the general method to restore some
of the computational speed of lattice-based KMC. In addition to providing an alternative
approach to nano-materials simulation, this type of simulation will be useful for
testing and calibrating methods that seek to parameterize the variation in the transition
rates for lattice-based KMC using continuum modeling.</p>},
issn = {1991-7120},
doi = {https://doi.org/2007-CiCP-7901},
url = {https://global-sci.com/article/81312/simulation-of-impurity-diffusion-in-a-strained-nanowire-using-off-lattice-kmc}
}