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