Extension of the simulation code ACAT to treat real atomic positions

TL;DR

This paper extends the ACAT simulation code to incorporate real atomic positions, enabling more accurate plasma-surface interaction modeling and potential channeling effect analysis by combining with molecular dynamics.

Contribution

The authors developed ACaT, an extension of ACAT, to handle arbitrary atomic structures and real atomic positions, facilitating integration with MD simulations.

Findings

ACaT can simulate crystalline and amorphous structures.

The extended code can reproduce channeling phenomena.

Potential for improved plasma-surface interaction analysis.

Abstract

We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a complementary model based on binary collision approximation (BCA) can be established. We employed a BCA-based simulation code ACAT and extended to handle any structure involving crystalline and amorphous. The extended code, named "ACaT", stores all positions of projectile and target atoms and velocities of recoil atoms, so it can be combined with the MD code. It also holds the potential to reproduce channeling phenomena. Thus it is expected to be useful for evaluation of channeling effects.