Atomic-level simulations of misfit dislocation at the interface of Fe2O3/Al2O3 system

F. Gao, C. M. Wang, S. Maheswaran, S. Thevuthasan

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

When α-Fe2O3 thin films are deposited on α-Al2O3(0 0 0 1) substrates using oxygen plasma assisted molecular beam epitaxy, a periodic distribution of basal dislocations occurs due to lattice mismatch along the interfaces. High-resolution transmission electron microscopy shows, when observed from 〈1 1 2 0〉 zone axis, that these dislocations lie at the interface about 7.0 nm apart. Molecular-dynamics simulations were performed in order to understand the formation of misfit dislocations and the interface structural features in Fe2O3/Al2O3 system. It is found that the misfit dislocations are mainly formed in Al2O3 substrates with Burger's vector of 1/3〈1 1 2 0〉, and terminated at the interfaces, in consistent with experiments observed previously. These dislocations can dissociate into two partial dislocations with Burger's vectors of 1/3〈1 0 1 0〉 and 1/3〈0 1 1 0〉 by forming stacking faults on (0 0 0 1) planes. The core structures of the misfit dislocations in semicoherent interfaces are analyzed in detail, and the misfit dislocations have narrow cores in the plane of the interfaces.

Original languageEnglish
Pages (from-to)63-71
Number of pages9
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume207
Issue number1
DOIs
Publication statusPublished - May 2003
Externally publishedYes

Fingerprint

Dislocations (crystals)
Burgers vector
simulation
Lattice mismatch
Stacking faults
Substrates
High resolution transmission electron microscopy
Molecular beam epitaxy
Interfaces (computer)
Molecular dynamics
oxygen plasma
crystal defects
Oxygen
Plasmas
Thin films
molecular beam epitaxy
Computer simulation
molecular dynamics
transmission electron microscopy
high resolution

Keywords

  • Computer simulation
  • Epitaxy
  • Interface
  • Misfit dislocation

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Instrumentation
  • Surfaces and Interfaces

Cite this

Atomic-level simulations of misfit dislocation at the interface of Fe2O3/Al2O3 system. / Gao, F.; Wang, C. M.; Maheswaran, S.; Thevuthasan, S.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 207, No. 1, 05.2003, p. 63-71.

Research output: Contribution to journalArticle

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