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.
@article{arxiv.1006.4441,
title = {Hybrid Simulation between Molecular Dynamics and Binary Collision Approximation Codes for Hydrogen injection onto Carbon Materials},
author = {Seiki Saito and Atsushi M. Ito and Arimichi Takayama and Takahiro Kenmotsu and Hiroaki Nakamura},
journal= {arXiv preprint arXiv:1006.4441},
year = {2015}
}