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

研究成果: Conference article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)549-554
ページ数6
ジャーナルApplied Surface Science
130-132
DOI
出版ステータスPublished - 1998
イベントProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
継続期間: 1997 10月 271997 10月 30

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

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