Molecular dynamics study on the stability of γ-Al2O3 surfaces

Isao Gunji, Kazuo Teraishi, Akira Endou, Ryuji Miura, Xilin Yin, Ryo Yamauchi, Momoji Kubo, Abhijit Chatterjee, Akira Miyamoto

Research output: Contribution to journalConference article

4 Citations (Scopus)

Abstract

Molecular dynamics method wag applied to investigate the structure and stability of γ-Al2O3 surface with reference to three plane indices, namely, (100), (110), and (111). Analyses of coordination number shows that surface tetrahedral Al's were found to have more mobility than octahedral Al's. The largest change of the coordination number was observed in the (111) surface, which matches with the largest relaxation energy. The relaxation energies of (100) and (110) surfaces were found to be almost equal, and the stability of the octahedral Al's in these surfaces were compared from the analyses of the coordination numbers.

Original languageEnglish
Pages (from-to)549-554
Number of pages6
JournalApplied Surface Science
Volume130-132
DOIs
Publication statusPublished - 1998 Jan 1
EventProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
Duration: 1997 Oct 271997 Oct 30

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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    Gunji, I., Teraishi, K., Endou, A., Miura, R., Yin, X., Yamauchi, R., Kubo, M., Chatterjee, A., & Miyamoto, A. (1998). Molecular dynamics study on the stability of γ-Al2O3 surfaces. Applied Surface Science, 130-132, 549-554. https://doi.org/10.1016/S0169-4332(98)00113-5