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Initial Stage of Consolidation of Silicon-Carbide Nanocrystals under Pressure : A Tight-Binding Molecular-Dynamics Study
Author
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-08-11
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Engineering Sciences and Information Technology
Chemistry
Civil Engineering
Abstract EN
Tight-binding molecular-dynamics (TBMDs) simulations are performed to study atomic and electronic structures during high-temperature consolidation processes of nanocrystalline silicon carbide under external pressure.
We employ a linear-scaling method (the Fermi-operator expansion method) with a scalable parallel algorithm for efficient calculations of the long time-scale phenomena.
The results show that microscopic processes of the consolidation depend strongly on initial orientations of the nanocrystals.
It is observed that an orientational rearrangement of the nanocrystals initially misaligned is induced by an instantaneous shearing force between nanocrystals, whereas the aligned system undergoes densification without shearing.
Analysis on an effective-charge distribution and an average bond-order distribution reveals electronic-structure evolutions during these processes.
American Psychological Association (APA)
Tsuruta, Kenji. 2010. Initial Stage of Consolidation of Silicon-Carbide Nanocrystals under Pressure : A Tight-Binding Molecular-Dynamics Study. Journal of Nanomaterials،Vol. 2011, no. 2011, pp.1-6.
https://search.emarefa.net/detail/BIM-462272
Modern Language Association (MLA)
Tsuruta, Kenji. Initial Stage of Consolidation of Silicon-Carbide Nanocrystals under Pressure : A Tight-Binding Molecular-Dynamics Study. Journal of Nanomaterials No. 2011 (2011), pp.1-6.
https://search.emarefa.net/detail/BIM-462272
American Medical Association (AMA)
Tsuruta, Kenji. Initial Stage of Consolidation of Silicon-Carbide Nanocrystals under Pressure : A Tight-Binding Molecular-Dynamics Study. Journal of Nanomaterials. 2010. Vol. 2011, no. 2011, pp.1-6.
https://search.emarefa.net/detail/BIM-462272
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-462272