Theoretical tensile deformation of ∑13 pyramidal twin grain boundary in alumina

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

Research output: Contribution to journalArticlepeer-review


First-principles grain boundary (GB) tensile deformation simulations were performed to investigate the atomic-scale mechanism of GB fracture of the 213 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.

Original languageEnglish
Pages (from-to)21-24
Number of pages4
JournalKey Engineering Materials
Publication statusPublished - 2007 Jan 1
Externally publishedYes


  • First-principles calculation
  • Grain boundary fracture
  • Tensile deformation

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Theoretical tensile deformation of ∑13 pyramidal twin grain boundary in alumina'. Together they form a unique fingerprint.

Cite this