First-principles sliding simulation of Al-terminated Σ13 pyramidal twin grain boundary in α-Al2O3

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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

First principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding of the Al-terminated Σ13 pyramidal twin GB in α-Al2O3 in order to investigate the difference in sliding properties from the previously reported result of O-terminated GB. Atomistic mechanism of sliding process was found to be similar to the previously reported O-terminated GB, that is, the sliding takes place with successive breaking/rebonding of Al-O bonds across the GB core [Nakamura et al., Phys. Rev. B 75 (2007) p.184109]. On the other hand, it was found that sliding resistance of the Al-terminated GB is higher than that of the O-terminated one, though they have the identical orientation relationship. Quantitative chemical bonding analyses show that the difference in the sliding resistance originates from the local Al-O bonding characteristics of individual Al-O pairs across the GB plane.

Original languageEnglish
Pages (from-to)159-172
Number of pages14
JournalPhilosophical Magazine Letters
Volume90
Issue number3
DOIs
Publication statusPublished - 2010
Externally publishedYes

Keywords

  • Alumina
  • First principles calculation
  • Grain boundary sliding

ASJC Scopus subject areas

  • Condensed Matter Physics

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