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

TL;DR

This paper introduces MXE, a LAMMPS add-on for simulating long-term diffusive mass transport at atomic resolution, enabling studies over large time scales beyond traditional molecular dynamics.

Contribution

The paper presents a novel computational package that integrates diffusive transport modeling into LAMMPS, allowing atomistic simulations of long-term mass transport phenomena.

Findings

Successfully validated against theoretical and experimental data.

Achieves good parallel scalability and efficiency.

Enables simulation of large time-scale diffusion processes.

Abstract

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 by using kinematic diffusion laws. 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 mass transport, our framework is able to simulate problems of technological interest for exceedingly large time scales using an atomistic description, which are not reachable with the \emph{state-of-the-art} molecular dynamics techniques. To validate the implementation, we investigated vacancy diffusion, vacancy assisted dislocation climb in metals at high-temperatures, segregation of solutes in free surfaces, diffusion of solutes to grain boundaries, and Hydrogen diffusion in Palladium nanowires. These examples were validated against known theories, methodologies or experimental results when possible, showing good agreement in all cases.