For those systems, the kinetic Monte Carlo (KMC) algorithm provides a powerful solution. In traditional KMC, mechanism and rates are computed beforehand, limiting moves to discretized positions and largely ignoring strain. Many systems of interest, however, are not well-represented by such lattice-...
1) Off-lattice 无格点1. Off-lattice kinetic Monte Carlo(KMC) simulation of the initial growth stage of TiN film on TiN(001) was performed. 本文介绍了采用无格点Kinetic Monte Carlo(KMC)方法,模拟TiN薄膜在TiN(001)基底表面上外延生长的仿真结果。
E, Simulation of impurity diffusion in a strained nanowire using off-lattice KMC, Commun. Comput. Phys. 2, 164-176 (2007).W. Guo, T.P. Schulze and W. E, Simulation of Impurity Diffusion in a Strained Nanowire Using Off-lattice KMC, Comm. Comp. Physs. 2 164-176 (2007).Guo, W....
Off-lattice Kinetic Monte CarloAn off-lattice, continuous space Kinetic Monte Carlo (KMC) algorithm is discussed and applied in the investigation of strained heteroepitaxial crystal growth. As a starting point, we study a simplifying (1+1)-dimensional situation with inter-atomic interactions given ...
The on-lattice constraint built into our recently proposed\nSelf-Learning KMC (SLKMC) [1] is released, leaving atoms free to occupy\nOff-Lattice positions to accommodate several processes responsible for\nsmall-cluster diffusion, periphery atom motion and hetero-epitaxial growth. The\ntechnique ...
Off-LatticeTi-Si-NIn order to investigate the progress of the composite films growth, and the influence of the process parameters to the film's structure, this paper uses the off-lattice KMC method to research the Ti-Si-N nanocomposite film, and calculate the influence of deposition ...
In off-lattice KMC, one needs to calculate the rates for all possible moves from the current state by searching the energy landscape for index 1 saddle points surrounding the current basin of attraction. We introduce a rejection scheme in which the true rates, are replaced by rate estimates. ...
We report the development of a new pattern-recognition scheme for the off-\nlattice self-learning kinetic Monte Carlo (KMC) method that is simple and flex\nible enough that it can be applied to all types of surfaces. In this scheme, to\nuniquely identify the local environment and associated...
F. El-Mellouhi, N. Mousseau, L.J. Lewis, The kinetic activation-relaxation technique: A powerful off-lattice on-the-fly kinetic Monte Carlo algorithm. http://arXiv.org/abs/0805.2158v1 (2008)Roger Stoller Haixuan Xu Laurent Karim Beland, Yury N. Osetsky. Kinetic activation- relaxation ...
A Rejection Scheme for Off-Lattice Kinetic Monte Carlo Simulation.We introduce a new kinetic Monte Carlo (KMC) algordoi:10.1021/acs.jctc.7b00974Hamza M. RuzayqatTim P. SchulzeAmerican Chemical SocietyJournal of chemical theory and computation: JCTC...