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A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces

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Title A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces
 
Creator VERMA, S
REHMAN, T
CHATTERJEE, A
 
Subject Atomic process
Activation barrier
Nudged elastic band
Cluster expansion
Embedded atom method (EAM)
Transition state theory
KINETIC MONTE-CARLO
TRANSITION-STATE THEORY
THIN-FILM DEPOSITION
EMBEDDED-ATOM-METHOD
INFREQUENT EVENTS
SELF-DIFFUSION
MOLECULAR-DYNAMICS
CHEMICAL-REACTIONS
VAPOR-DEPOSITION
SIMULATION
 
Description Rate constants of surface diffusion processes in metals often depend on the local atomic environment. Accurate models that describe this local environment dependence for specific material systems are not easily available in the literature despite the need for such information in kinetic models. In this work, we find the prefactor and activation barrier associated with adatom hop processes for a large number of local environments and use this information to systematically train cluster expansion (CE) models for Ag, Al, Cu, Ni, Pd and Pt. We demonstrate that although the local environments used for training is a small subset of all possible local environments, the CE model can predict the rate constants for many local environments that have not been used while training the model with reasonable accuracy. It is found that up to fourth nearest neighbor positions can be relevant to the activation barrier. Furthermore, many-body effects play an important role. We also find that the CE model depends on the direction of the hop. (C) 2013 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2014-10-14T12:59:29Z
2014-10-14T12:59:29Z
2013
 
Type Article
 
Identifier SURFACE SCIENCE, 613114-125
http://dx.doi.org/10.1016/j.susc.2013.03.022
http://dspace.library.iitb.ac.in/jspui/handle/100/14465
 
Language en