Initial stage of consolidation of silicon-carbide nanocrystals under pressure: A tight-binding molecular-dynamics study

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Abstract

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.

Original languageEnglish
Article number308495
JournalJournal of Nanomaterials
Volume2011
DOIs
Publication statusPublished - 2011

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Silicon carbide
Consolidation
Nanocrystals
Molecular dynamics
Shearing
Electronic structure
Nanocrystalline silicon
Crystal atomic structure
Charge distribution
Densification
Parallel algorithms
Crystal orientation
Mathematical operators
Computer simulation
silicon carbide
Temperature

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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abstract = "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.",
author = "Kenji Tsuruta",
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language = "English",
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journal = "Journal of Nanomaterials",
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AB - 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.

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