Hybrid Simulation between Molecular Dynamics and Binary Collision Approximation Codes for Hydrogen injection onto Carbon Materials - Condensed Matter > Materials ScienceReport as inadecuate




Hybrid Simulation between Molecular Dynamics and Binary Collision Approximation Codes for Hydrogen injection onto Carbon Materials - Condensed Matter > Materials Science - Download this document for free, or read online. Document in PDF available to download.

Abstract: Molecular dynamics MD simulation with modified Brenner-s reactive empiricalbond order REBO potential is a powerful tool to investigate plasma wallinteraction on divertor plates in a nuclear fusion device. However, MDsimulation box-s size is less than several nm for the performance of acomputer. To extend the size of the MD simulation, we develop a hybridsimulation code between MD code using REBO potential and binary collisionapproximation BCA code. Using the BCA code instead of computing all particleswith a high kinetic energy for every step in the MD simulation, considerablecomputation time is saved. By demonstrating a hydrogen atom injection on agraphite by the hybrid simulation code, it is found that the hybrid simulationcode works efficiently in a large simulation box.



Author: Seiki Saito, Atsushi M. Ito, Arimichi Takayama, Takahiro Kenmotsu, Hiroaki Nakamura

Source: https://arxiv.org/







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