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Title: Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations
Authors: Numazawa, Satoshi
Smith, Roger
Issue Date: 2011
Publisher: © American Physical Society
Citation: NUMAZAWA, S. and SMITH, R., 2011. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations. Physical Review E, 84 (4), 046714.
Abstract: Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.
Description: This article was published in the journal Physical Review E [© American Physical Society]. It is also available at: http://dx.doi.org/10.1103/PhysRevE.84.046714.
Version: Published
DOI: 10.1103/PhysRevE.84.046714
URI: https://dspace.lboro.ac.uk/2134/15409
Publisher Link: http://dx.doi.org/10.1103/PhysRevE.84.046714
ISSN: 1539-3755
Appears in Collections:Published Articles (Maths)

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