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-...
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 ...
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 ...
We introduce a new kinetic Monte Carlo (KMC) algorithm for off-lattice simulation. 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 ...
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...
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...
Fractal-like aggregates exhibit interesting properties that determine their physicochemical advantages, and thus, the control and prediction of aggregation is critical for many applications. An off-lattice kinetic Monte Carlo (KMC) simulation was performed to investigate the aggregate evolution from primary...
An off-lattice, continuous space Kinetic Monte Carlo (KMC) algorithm isdiscussed and applied in the investigation of strained heteroepitaxial crystalgrowth. As a starting point, we study a simplifying (1+1)-dimensional situationwith inter-atomic interactions given by simple pair-potentials. The model...
Off-lattice KMCnanowirestrain rateimpurity diffusion.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-...
Off-lattice kinetic Monte CarloPoint defects? 2022 The Author(s)We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our ...