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
  • Totsuji Hiroo
    Department of Electrical and Electronic Engineering, Faculty of Engineering, Okayama University
  • Totsuji Chieko
    Department of Electrical and Electronic Engineering, Faculty of Engineering, Okayama University

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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.

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  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 42 (11), 2261-2265, 2001

    公益社団法人 日本金属学会

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