Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion

JP Tavenner and MI Mendelev and JW Lawson, COMPUTATIONAL MATERIALS SCIENCE, 218, 111929 (2023).

DOI: 10.1016/j.commatsci.2022.111929

Molecular dynamics (MD) simulations have long been unable to provide significant insights into large-scale processes involving diffusion. Here, we implement a kinetic Monte Carlo (kMC) algorithm to circumvent such issues. We have implemented this approach in the widely used MD simulation package, LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). Validation of the MD/kMC algorithm is achieved by replicating results predicted by diffusion equations. Comparisons are made between a traditional MC approach and the kMC algorithm for the case of L12 phase growth in Ni-Al alloys. These examples highlight the unique advantages provided by the kMC approach to unlock new capabilities for MD simulations.

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