First-principles study of grain boundary sliding in α- Al2 O3

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

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


First-principles plane wave basis calculations were performed to investigate the atomic-scale mechanism of grain boundary (GB) sliding along the Σ13 pyramidal twin GB in α- Al2 O3. It was found that the GB sliding takes place with successive breaking and rebonding of Al-O bonds across the GB core, and eventually results in migration of the GB plane. From detailed chemical bonding analyses, such atomic scale GB sliding behavior can be attributed to the bonding characteristics of individual Al-O pairs across the GB plane. These results suggest that the GB sliding behavior is strongly dependent on the character of Al-O bonding at the GB core.

Original languageEnglish
Article number184109
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - 2007 May 18
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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