MXE: An add-on LAMMPS package for simulating long-term diffusive mass transport in atomistic systems

In this talk we will present a tool to simulate long-term diffusive mass transport in systems with atomic scale resolution [1]. The implemented framework is based on a non-equilibrium statistical thermo-chemo-mechanical formulation of atomic systems where the effective transport rates are computed using a kinematic diffusion law [2,3]. Our implementation is built as an add-on to the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code [4]. 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.

References

[1] J. P. Mendez and M. Ponga, Computer Physics Communications 260 (2021), 107315.
[2] G. Venturini, et al., J. Mech. Phys. Solids, 73 (2014), pp. 242-268.
[3] J. Mendez et. al., J. Mech. Phys. Solids 115 (2018) 123-141.
[4] S. Plimpton, J. Comput. Phys. 117 (1) (1995) 1-9.