Molecular dynamics simulations of γ-alumina surface stabilization by deposited silicon ions

Slawomir Blonski, Steve Garofalini

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics simulations of the pure and doped sufaces of γ-alumina have been performed. An onset of surface diffusion is observed in the pure samples near the temperature of 1200 K. The instability is caused by the cation vacancies adjacent to the surface. Silicon ions deposited into the vacancies reduce mobility of the surface ions and prevent the onset of diffusion. This forms a microscopic picture of the role of additives in stabilization of the γ-alumina surfaces. Presence of the vacancies and their closing by the dopant ions also enables a new interpretation of the recent LEIS data.

Original languageEnglish
Pages (from-to)575-579
Number of pages5
JournalChemical Physics Letters
Volume211
Issue number6
DOIs
Publication statusPublished - Aug 27 1993

Fingerprint

Aluminum Oxide
Silicon
Vacancies
Molecular dynamics
Stabilization
aluminum oxides
stabilization
Ions
molecular dynamics
Computer simulation
silicon
ions
Surface diffusion
simulation
closing
surface diffusion
Cations
Doping (additives)
cations
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Molecular dynamics simulations of γ-alumina surface stabilization by deposited silicon ions. / Blonski, Slawomir; Garofalini, Steve.

In: Chemical Physics Letters, Vol. 211, No. 6, 27.08.1993, p. 575-579.

Research output: Contribution to journalArticle

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