Evaluation of atomic grain boundary structure in alumina by molecular orbital method

Tsuyoshi Watanabe, Yuichi Ikuhara, Taketo Sakuma

Research output: Contribution to journalReview article

9 Citations (Scopus)

Abstract

The atomic structure of symmetrical Σ7[0I11]/180" grain boundary in alumina was evaluated by DV-Xα molecular orbital method. By using a (Al2O10)14- cluster model, surrounded by Mardellung potential, bond overlap population (BOP) and net charge (NC) at the grain boundary were evaluated as a function of the interplanar spacing between two adjacent grains across the grain boundary. BOP and Coulomb's force calculated from NC were maximized by taking the interplanar spacing as approximately 0.13 nm. This result agrees well with the interpretation of atomic grain boundary structure obtained from high resolution electron microscopy (HREM) analysis.

Original languageEnglish
Pages (from-to)888-892
Number of pages5
JournalJournal of the Ceramic Society of Japan
Volume106
Issue number9
DOIs
Publication statusPublished - 1998 Sep
Externally publishedYes

Keywords

  • Alumina
  • Atomic structure
  • DV-Xα method
  • Grain boundary
  • Molecular orbital method

ASJC Scopus subject areas

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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