Hybrid simulation between molecular dynamics and binary collision approximation codes for hydrogen injection into carbon materials
| Autor: | Hiroaki Nakamura, Arimichi Takayama, Seiki Saito, Atsushi Ito, Takahiro Kenmotsu |
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| Rok vydání: | 2011 |
| Předmět: |
Condensed Matter - Materials Science
Nuclear and High Energy Physics Chemistry Computation Divertor Reactive empirical bond order Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Computational Physics (physics.comp-ph) Binary collision approximation Computational physics Nuclear physics Molecular dynamics Nuclear Energy and Engineering Code (cryptography) Nuclear fusion General Materials Science Binary code Physics - Computational Physics |
| Zdroj: | Journal of Nuclear Materials. 415:S208-S211 |
| ISSN: | 0022-3115 |
| DOI: | 10.1016/j.jnucmat.2010.12.233 |
| Popis: | 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. 5 pages, 5 figures |
| Databáze: | OpenAIRE |
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