Molecular dynamics simulations of α-alumina and γ-alumina surfaces

S. Blonski, Steve Garofalini

Research output: Contribution to journalArticle

219 Citations (Scopus)

Abstract

Molecular dynamics simulations of crystalline aluminum oxide were performed for α-Al2O3 and γ-Al2O3 phases. Both bulk crystals and surfaces of each phase were studied. For each of the surfaces, several possible atomic terminations were examined and surface energies, density profiles, and atom configurations have been calculated. It was found that due to processes of surface relaxation and reconstruction some terminations of the α-alumina surfaces become more likely to appear. For γ-alumina, the occurrence of cation vacancies in the crystal structure has a significant influence on surface morphology. On the surfaces, additional active sites were observed which are not predicted by idealized models which omit vacancies.

Original languageEnglish
Pages (from-to)263-274
Number of pages12
JournalSurface Science
Volume295
Issue number1-2
DOIs
Publication statusPublished - Sep 20 1993

Fingerprint

Aluminum Oxide
Molecular dynamics
Alumina
aluminum oxides
molecular dynamics
Computer simulation
Vacancies
simulation
Surface relaxation
Surface reconstruction
Interfacial energy
Surface morphology
Cations
Crystal structure
Positive ions
Crystalline materials
Aluminum
Atoms
Crystals
surface energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Molecular dynamics simulations of α-alumina and γ-alumina surfaces. / Blonski, S.; Garofalini, Steve.

In: Surface Science, Vol. 295, No. 1-2, 20.09.1993, p. 263-274.

Research output: Contribution to journalArticle

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