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

doi:10.1016/S0169-4332(98)00113-5

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 journal › Conference article › peer-review

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 language	English
Pages (from-to)	549-554
Number of pages	6
Journal	Applied Surface Science
Volume	130-132
DOIs	https://doi.org/10.1016/S0169-4332(98)00113-5
Publication status	Published - 1998 Jan 1
Event	Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn Duration: 1997 Oct 27 → 1997 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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title = "Molecular dynamics study on the stability of γ-Al2O3 surfaces",

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.",

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

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T1 - Molecular dynamics study on the stability of γ-Al2O3 surfaces

AU - Gunji, Isao

AU - Teraishi, Kazuo

AU - Endou, Akira

AU - Miura, Ryuji

AU - Yin, Xilin

AU - Yamauchi, Ryo

AU - Kubo, Momoji

AU - Chatterjee, Abhijit

AU - Miyamoto, Akira

PY - 1998/1/1

Y1 - 1998/1/1

N2 - 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.

AB - 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.

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