- Journal Home
- Volume 36 - 2024
- Volume 35 - 2024
- Volume 34 - 2023
- Volume 33 - 2023
- Volume 32 - 2022
- Volume 31 - 2022
- Volume 30 - 2021
- Volume 29 - 2021
- Volume 28 - 2020
- Volume 27 - 2020
- Volume 26 - 2019
- Volume 25 - 2019
- Volume 24 - 2018
- Volume 23 - 2018
- Volume 22 - 2017
- Volume 21 - 2017
- Volume 20 - 2016
- Volume 19 - 2016
- Volume 18 - 2015
- Volume 17 - 2015
- Volume 16 - 2014
- Volume 15 - 2014
- Volume 14 - 2013
- Volume 13 - 2013
- Volume 12 - 2012
- Volume 11 - 2012
- Volume 10 - 2011
- Volume 9 - 2011
- Volume 8 - 2010
- Volume 7 - 2010
- Volume 6 - 2009
- Volume 5 - 2009
- Volume 4 - 2008
- Volume 3 - 2008
- Volume 2 - 2007
- Volume 1 - 2006
Cited by
- BibTex
- RIS
- TXT
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.
}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7901.html} }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.