Hybrid Simulation between Molecular Dynamics and Binary Collision Approximation Codes for Hydrogen injection onto Carbon Materials

TL;DR

This paper introduces a hybrid simulation method combining molecular dynamics and binary collision approximation to efficiently model hydrogen injection onto carbon materials, enabling larger scale simulations in plasma-wall interaction studies.

Contribution

The paper develops a hybrid simulation code that integrates MD with BCA to extend simulation size and reduce computation time for plasma-material interaction modeling.

Findings

Hybrid code efficiently simulates hydrogen injection on graphite.

Significant reduction in computation time compared to pure MD.

Validates large-scale plasma-wall interaction simulations.

Abstract

Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's size is less than several nm for the performance of a computer. To extend the size of the MD simulation, we develop a hybrid simulation code between MD code using REBO potential and binary collision approximation (BCA) code. Using the BCA code instead of computing all particles with a high kinetic energy for every step in the MD simulation, considerable computation time is saved. By demonstrating a hydrogen atom injection on a graphite by the hybrid simulation code, it is found that the hybrid simulation code works efficiently in a large simulation box.