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Published April 2016 | public
Journal Article

A numerical method for the time coarsening of transport processes at the atomistic scale


We propose a novel numerical scheme for the simulation of slow transport processes at the atomistic scale. The scheme is based on a model for non-equilibrium statistical thermodynamics recently proposed by the authors, and extends it by formulating a variational integrator, i.e. a discrete functional whose optimality conditions provide all the governing equations of the problem. The method is employed to study surface segregation of AuAg alloys and its convergence is confirmed numerically.

Additional Information

© 2016 IOP Publishing Ltd. Received 2 September 2015. Accepted 14 March 2016. Published 7 April 2016.

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