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Theoretical Tensile Deformation of Σ13 Pyramidal Twin Grain Boundary in Alumina

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Abstract:

First-principles grain boundary (GB) tensile deformation simulations were performed to investigate the atomic-scale mechanism of GB fracture of the Σ13 pyramidal twin GB in α-Al2O3. It was found that the specific Al-O bond broke at the GB core in the early stage of tensile deformation. From chemical bonding analyses, the first breaking bond was the weakest bond in the GB core. However, when the catastrophic GB fracture started, initially strong Al-O bond broke. This indicates that local atomic bonds should determine the microscopic GB fracture behavior.

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Periodical:

Key Engineering Materials (Volume 352)

Pages:

21-24

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.352.21

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Online since:

August 2007

Authors:

Kaoru Nakamura, Teruyasu Mizoguchi, Naoya Shibata, Takahisa Yamamoto, Yuichi Ikuhara

Keywords:

First-Principle Calculations, Grain Boundary Fracture, Tensile Deformation

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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