Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion

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.

Automated summary

We have implemented a kinetic Monte Carlo (kMC) algorithm in the widely used MD simulation software, LAMMPS, to overcome the limitations of traditional MD simulations in large-scale diffusion processes. The validation of the MD/kMC algorithm is done by reproducing results obtained from diffusion equations. Comparisons between a traditional Monte Carlo approach and the kMC algorithm are made for the case of L12 phase growth in Ni-Al alloys, demonstrating the unique advantages of the kMC approach for unlocking new capabilities in MD simulations.