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

Gonzalez-Ferreiro, B. and Romero, I. and Ortiz, M. (2016) A numerical method for the time coarsening of transport processes at the atomistic scale. Modelling and Simulation in Materials Science and Engineering, 24 (4). Art. No. 045011. ISSN 0965-0393.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Romero, I.0000-0003-0364-6969
Ortiz, M.0000-0001-5877-4824
Additional Information:© 2016 IOP Publishing Ltd. Received 2 September 2015. Accepted 14 March 2016. Published 7 April 2016.
Issue or Number:4
Record Number:CaltechAUTHORS:20160602-154054144
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Official Citation:B Gonzalez-Ferreiro et al 2016 Modelling Simul. Mater. Sci. Eng. 24 045011
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:67590
Deposited By: Tony Diaz
Deposited On:02 Jun 2016 23:10
Last Modified:09 Mar 2020 13:19

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