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Kinetic Monte Carlo Simulation of the Aging of Nanoporous Metals

Published online by Cambridge University Press:  01 February 2011

Gregory J. Wagner ,
Dariush Seif  and
Markus D. Ong
Gregory J. Wagner
Affiliation:
gjwagne@sandia.gov, Sandia National Laboratories, Livermore, California, United States
Dariush Seif
Affiliation:
darseif@yahoo.com, Sandia National Laboratories, Livermore, California, United States
Markus D. Ong
Affiliation:
mong@sandia.gov, Sandia National Laboratories, Livermore, California, United States
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Abstract

A kinetic Monte Carlo (kMC) model for the simulation of the coarsening of nanoporous metals is developed and demonstrated. The model treats surface evolution through the mechanism of surface diffusion by following atoms hopping between sites on an FCC lattice. Using a generic model for event energy barriers, we are able to demonstrate trends in the simulation and show that at high temperatures, coarsening follows approximately the scaling law predicted by continuum surface diffusion theory; the behavior is less clear at low temperatures. By selecting event energies to model palladium we show that we are able to reach temperatures and time scales that have relevance to experiments and applications.

Keywords

diffusionsimulationnanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1263: Symposium Y – Computational Approaches to Materials for Energy , 2010 , 1263-Y04-04
Copyright
Copyright © Materials Research Society 2010

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