Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles

2003 ◽  
Vol 119 (18) ◽  
pp. 9412-9427 ◽  
Author(s):  
Markos A. Katsoulakis ◽  
Dionisios G. Vlachos
Keyword(s):  
Monte Carlo ◽  
Stochastic Processes ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Interacting Particles

Kinetic Monte Carlo Method

2006 ◽  
Author(s):  
Vasily Bulatov ◽  
Wei Cai
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Dislocation Core ◽  
Dislocation Motion ◽  
Coarse Grained ◽  
Solid Thin Films ◽  
Finite Set ◽  
And Migration ◽  
Dynamics Simulations ◽  
Straight Segments

The PN model discussed in the preceding chapter is a continuum approach that requires some atomistic input to account for non-linear interactions in the dislocation core. In this chapter, we introduce yet another continuum model that uses atomistic input for a different purpose. The kinetic Monte Carlo (kMC) model does not consider any details of the core structure but instead focuses on dislocation motion on length and time scales far greater than those of the atomistic simulations. The model is especially effective for diamond-cubic semiconductors and other materials in which dislocation motion is too slow to be observed on the time scale of molecular dynamics simulations. The key idea of the kMC approach is to treat dislocation motion as a stochastic sequence of discrete rare events whose mechanisms and rates are computed within the framework of the transition state theory. Built around its unit mechanisms, the kMC model simulates dislocation motion and predicts dislocation velocity as a function of stress and temperature. This data then can be used to construct accurate mobility functions for dislocation dynamics simulations on still larger scales (Chapter 10). In this sense, kMC serves as a link between atomistic models and coarse-grained continuum models of dislocations. The kMC approach is most useful in situations where the system evolves through a stochastic sequence of events with only a few possible event types. The method has been used in a wide variety of applications other than dislocations. For example, the growth of solid thin films from vapor or in solution is known to proceed through attachment and diffusion of adatoms deposited on the surface. Based on a finite set of unit mechanisms of the motion of adatoms, kMC models accurately describe the kinetics of growth and the resulting morphology evolution of the epitaxial films [95, 96, 97]. Similar kMC models have been applied to dislocation motion in crystals with high lattice resistance, such as silicon. In these materials, dislocations consist of long straight segments interspersed with atomic-sized kinks, depicted schematically in Fig. 9.1(a) as short vertical segments. As was explained in Section 1.3, dislocation motion proceeds through nucleation and migration of kink pairs and can be described well by a kMC model.

scholarly journals Coarse-grained stochastic processes and Monte Carlo simulations in lattice systems

2003 ◽  
Vol 186 (1) ◽  
pp. 250-278 ◽  
Author(s):  
Markos A. Katsoulakis ◽  
Andrew J. Majda ◽  
Dionisios G. Vlachos
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Stochastic Processes ◽  
Coarse Grained ◽  
Lattice Systems

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

2021 ◽  
Author(s):  
Tobias Koch ◽  
Jim-Martin Bachmann ◽  
Tobias Lettmann ◽  
Nikos Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Solar Cell ◽  
Charge Transport ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Bulk Heterojunction Solar Cell ◽  
Kinetic Monte Carlo Simulations

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse grained molecular dynamics. Different methods for...

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