Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material
The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Mon...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-08-01
|
| Series: | Nuclear Materials and Energy |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179116302198 |
| _version_ | 1811196160645267456 |
|---|---|
| author | Atsushi M. Ito Shuichi Kato Arimichi Takayama Hiroaki Nakamura |
| author_facet | Atsushi M. Ito Shuichi Kato Arimichi Takayama Hiroaki Nakamura |
| author_sort | Atsushi M. Ito |
| collection | DOAJ |
| description | The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC) simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed. Keywords: Diffusion, Kinetic Monte-Carlo, Molecular dynamics, Tungsten, Hydrogen, Helium |
| first_indexed | 2024-04-12T00:53:56Z |
| format | Article |
| id | doaj.art-ad438f3bb4624446a59d1e870cf113d6 |
| institution | Directory Open Access Journal |
| issn | 2352-1791 |
| language | English |
| last_indexed | 2024-04-12T00:53:56Z |
| publishDate | 2017-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj.art-ad438f3bb4624446a59d1e870cf113d62022-12-22T03:54:40ZengElsevierNuclear Materials and Energy2352-17912017-08-0112353360Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten materialAtsushi M. Ito0Shuichi Kato1Arimichi Takayama2Hiroaki Nakamura3Department of Helical Plasma Research, National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, Japan; Department of Fusion Science, The Graduate University for Advanced Studies, 322-6 Oroshi-cho, Toki 509-5292, Japan; Corresponding author at: Department of Helical Plasma Research, National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, JapanDepartment of Helical Plasma Research, National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, Japan; Department of Electrical and Electronic Engineering, Graduate School of Science and Engineering, Doshisha University, 1-3 Tatara Miyakodani, Kyotanabe-shi, Kyoto-fu 610-0394, JapanDepartment of Helical Plasma Research, National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, JapanDepartment of Helical Plasma Research, National Institute for Fusion Science, National Institutes of Natural Sciences, 322-6 Oroshi-cho, Toki 509-5292, Japan; Department of Energy Engineering and Science, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, JapanThe diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC) simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed. Keywords: Diffusion, Kinetic Monte-Carlo, Molecular dynamics, Tungsten, Hydrogen, Heliumhttp://www.sciencedirect.com/science/article/pii/S2352179116302198 |
| spellingShingle | Atsushi M. Ito Shuichi Kato Arimichi Takayama Hiroaki Nakamura Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material Nuclear Materials and Energy |
| title | Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| title_full | Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| title_fullStr | Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| title_full_unstemmed | Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| title_short | Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| title_sort | automatic kinetic monte carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material |
| url | http://www.sciencedirect.com/science/article/pii/S2352179116302198 |
| work_keys_str_mv | AT atsushimito automatickineticmontecarlomodelingforimpurityatomdiffusioningrainboundarystructureoftungstenmaterial AT shuichikato automatickineticmontecarlomodelingforimpurityatomdiffusioningrainboundarystructureoftungstenmaterial AT arimichitakayama automatickineticmontecarlomodelingforimpurityatomdiffusioningrainboundarystructureoftungstenmaterial AT hiroakinakamura automatickineticmontecarlomodelingforimpurityatomdiffusioningrainboundarystructureoftungstenmaterial |