MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Parallel Tight-Binding Molecular Dynamics for High-Temperature Neck Formation Processes of Nanocrystalline Silicon Carbide
Kenji TsurutaHiroo TotsujiChieko Totsuji
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2001 Volume 42 Issue 11 Pages 2261-2265

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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.

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© 2001 The Japan Institute of Metals and Materials
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