Molecular dynamics simulations of the atomistic structure of the intergranular film between silicon nitride grains

Effect of composition, thickness, and surface vacancies

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.

Original languageEnglish
Pages (from-to)115-122
Number of pages8
JournalMaterials Science and Engineering A
Volume422
Issue number1-2
DOIs
Publication statusPublished - Apr 25 2006

Fingerprint

Silicon nitride
silicon nitrides
Vacancies
Molecular dynamics
molecular dynamics
Crystals
crystal surfaces
Computer simulation
Chemical analysis
Ions
simulation
oscillations
profiles
ions
Prisms
prisms
crystals
artifacts
roughness
computerized simulation

Keywords

  • Interfaces
  • Molecular dynamics simulations
  • Structure

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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abstract = "Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.",
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N2 - Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si3N4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface.

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