Role of oxygen on the interfacial adsorption sites of Lu and la in β-Si3N4

Yun Jiang, Ying Ma, Steve Garofalini

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Molecular dynamics computer simulations show the important role of oxygen replacing nitrogen at surface sites in the prismatic surface of β-Si 3N4 on the adsorption of rare-earth ions from the intergranular film. Such adsorption affects the grain morphology, which plays an important role in mechanical properties. The simulations successfully obtain the correct Lu sites Lu1 and Lu2 on the prismatic surface with O replacement at specific combinations of N surface sites. The results match the experimental high angle annular dark field scanning transmission electron microscopy data. Unlike the Lu results, surface oxidation does not have a large effect on La adsorption sites on the prismatic surface, but does have an influence on the La surface occupancy. The simulation results provide the mechanisms for both the experimental variances observed for the adsorption sites of these two rare-earth additives in the intergranular films and can be used to explain the different grain growth behavior seen experimentally.

Original languageEnglish
Pages (from-to)284-292
Number of pages9
JournalActa Materialia
Volume66
DOIs
Publication statusPublished - Mar 2014

Fingerprint

Oxygen
Adsorption
Rare earths
silicon nitride
Grain growth
Molecular dynamics
Nitrogen
Ions
Transmission electron microscopy
Oxidation
Mechanical properties
Scanning electron microscopy
Computer simulation

Keywords

  • Adsorption
  • Intergranular films
  • Molecular dynamics simulations
  • Rare earths

ASJC Scopus subject areas

  • Ceramics and Composites
  • Metals and Alloys
  • Polymers and Plastics
  • Electronic, Optical and Magnetic Materials

Cite this

Role of oxygen on the interfacial adsorption sites of Lu and la in β-Si3N4 . / Jiang, Yun; Ma, Ying; Garofalini, Steve.

In: Acta Materialia, Vol. 66, 03.2014, p. 284-292.

Research output: Contribution to journalArticle

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