2001年11月
Parallel tight-binding molecular dynamics for high-temperature neck formation processes of nanocrystalline silicon carbide
MATERIALS TRANSACTIONS
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- ,
- 巻
- 42
- 号
- 11
- 開始ページ
- 2261
- 終了ページ
- 2265
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- 出版者・発行元
- JAPAN INST METALS
Tight-binding molecular dynamics (TBMD) simulations are performed to investigate atomic and electronic structures during neck formation processes of nanocrystalline silicon carbide at high temperature. For calculating the electronic energy and forces we use a linear-scaling method (the Fermi-operator expansion method) with a scalable parallel algorithm. The TBMD simulations of collision of SiC nanospheres show that processes of neck formation depend strongly on contact angles between the two grains. Electronic populations at grain boundaries are rather uniform, even in a disordered structure of the grain boundary between misaligned nanospheres, Atomic diffusions at elevated temperature are, on the other hand, quite different in the necks formed with different orientations of particles.
- リンク情報
- ID情報
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- ISSN : 1345-9678
- eISSN : 1347-5320
- Web of Science ID : WOS:000172844400022