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MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems

Mendez, Juan Pedro and Ponga, Mauricio (2021) MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems. Computer Physics Communications, 260 . Art. No. 107315. ISSN 0010-4655.

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We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution. The implemented framework is based on a non-equilibrium statistical thermo-chemo-mechanical formulation of atomic systems where effective transport rates are computed using a kinematic diffusion law. Our implementation is built as an add-on to the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code, it is compatible with other LAMMPS’ functionalities, and shows a good parallel scalability and efficiency. In applications involving diffusive mass transport, this framework is able to simulate problems of technological interest for exceedingly large time scales using an atomistic description, which are not reachable with the state-of-the-art molecular dynamics techniques. Several examples, involving complex diffusive behavior in materials, are investigated with the framework. We found good qualitative and quantitative comparison with known theories and models, with Monte Carlo methods, as well as with experimental results. Thus, our implementation can be used as a tool to understand diffusive behavior in materials where experimental characterization is difficult to perform.

Item Type:Article
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URLURL TypeDescription Paper
Mendez, Juan Pedro0000-0002-9493-0879
Ponga, Mauricio0000-0001-5058-1454
Additional Information:© 2020 Elsevier B.V. Received 4 October 2019, Revised 27 March 2020, Accepted 1 April 2020, Available online 10 April 2020. We gratefully acknowledge the support from the Natural Sciences and Engineering Research Council of Canada (NSERC) through the Discovery Grant under Award Application Number RGPIN-2016-06114 and the support of Compute Canada through the Westgrid consortium for giving access to the supercomputer grid. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funding AgencyGrant Number
Natural Sciences and Engineering Research Council of Canada (NSERC)RGPIN-2016-06114
Subject Keywords:Non-equilibrium statistical thermodynamics; Thermo-chemo-mechanical coupling; Mass diffusion in solids; Finite temperature; Dislocation climb
Record Number:CaltechAUTHORS:20191217-113216872
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Official Citation:Juan Pedro Mendez, Mauricio Ponga, MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems, Computer Physics Communications, Volume 260, 2021, 107315, ISSN 0010-4655, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100331
Deposited By: Tony Diaz
Deposited On:17 Dec 2019 21:03
Last Modified:08 Jan 2021 18:40

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