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Title: Atomistic siumulations of amorphous alumina surfaces.

Abstract

The surface structure of amorphous Al{sub 2}O{sub 3} has been studied using atomistic molecular dynamics simulations. The density profiles indicate that oxygen is preferred at the surface causing Al enrichment just below (<2 {angstrom}) the surface. Distributions of coordination numbers, bondlengths and bond angles indicate that edge sharing Al tetrahedra configurations are more preferred at the surface than in the bulk. Structural differences of amorphous and crystalline alumina surfaces are discussed.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
935628
Report Number(s):
ANL/MSD/JA-56991
TRN: US200816%%638
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Phys. Rev. B; Journal Volume: 74; Journal Issue: 2006
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE; ALUMINIUM OXIDES; AMORPHOUS STATE; SURFACE PROPERTIES; MOLECULAR DYNAMICS METHOD; BOND ANGLE; COORDINATION NUMBER; CRYSTAL STRUCTURE

Citation Formats

Adiga, S. P., Zapol, P., and Curtiss, L. A. Atomistic siumulations of amorphous alumina surfaces.. United States: N. p., 2006. Web. doi:10.1103/PhysRevB.74.064204.
Adiga, S. P., Zapol, P., & Curtiss, L. A. Atomistic siumulations of amorphous alumina surfaces.. United States. doi:10.1103/PhysRevB.74.064204.
Adiga, S. P., Zapol, P., and Curtiss, L. A. Sun . "Atomistic siumulations of amorphous alumina surfaces.". United States. doi:10.1103/PhysRevB.74.064204.
@article{osti_935628,
title = {Atomistic siumulations of amorphous alumina surfaces.},
author = {Adiga, S. P. and Zapol, P. and Curtiss, L. A.},
abstractNote = {The surface structure of amorphous Al{sub 2}O{sub 3} has been studied using atomistic molecular dynamics simulations. The density profiles indicate that oxygen is preferred at the surface causing Al enrichment just below (<2 {angstrom}) the surface. Distributions of coordination numbers, bondlengths and bond angles indicate that edge sharing Al tetrahedra configurations are more preferred at the surface than in the bulk. Structural differences of amorphous and crystalline alumina surfaces are discussed.},
doi = {10.1103/PhysRevB.74.064204},
journal = {Phys. Rev. B},
number = 2006,
volume = 74,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2006},
month = {Sun Jan 01 00:00:00 EST 2006}
}