Parallel Tight-Binding Molecular Dynamics for High-Temperature Neck Formation Processes of Nanocrystalline Silicon Carbide
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- Tsuruta Kenji
- Department of Electrical and Electronic Engineering, Faculty of Engineering, Okayama University
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- Totsuji Hiroo
- Department of Electrical and Electronic Engineering, Faculty of Engineering, Okayama University
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- Totsuji Chieko
- Department of Electrical and Electronic Engineering, Faculty of Engineering, Okayama University
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Abstract
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.
Journal
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 42 (11), 2261-2265, 2001
The Japan Institute of Metals and Materials
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Details 詳細情報について
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- CRID
- 1390282679224758400
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- NII Article ID
- 130004451374
- 10007486589
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- NII Book ID
- AA1151294X
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- COI
- 1:CAS:528:DC%2BD38XosFalsw%3D%3D
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- ISSN
- 13475320
- 13459678
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- NDL BIB ID
- 5990791
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed