Atomistic structure of calcium silicate intergranular films between prism and Basal planes in silicon nitride: A molecular dynamics study

Xiaotao Su, Steve Garofalini

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Molecular dynamics simulations of approximately 15 Å thick intergranular films (IGFs) containing SiO2 and CaO in contact with two surface terminations of the prism (10̄ 10) and basal planes (0001) of Si3N4 were performed using a multibody interatomic potential. Samples with the same composition (1.5 mol% CaO) and number of atoms but different crystal planes (i.e., the prism and basal planes of Si3N4) were studied. In both the prism and basal cases, the IGF in the final configuration is well-ordered in the interface region. A small number of N ions from the crystal moved into the IGF near the interface, and O ions moved into the N sites in the crystal, indicating the formation of a Si-O-N interface. In addition, Ca ions do not segregate to the IGF-crystal interface. The bonding characteristics of the O ions at the interface with neighbor Si ions are different in the prism and basal cases. Such difference may be explained by the difference in the two crystal Si3N4 surfaces. The Si-O bond length of the IGF has a range from 1.62 Å to 1.64 Å, consistent with recent experimental findings.

Original languageEnglish
Pages (from-to)752-758
Number of pages7
JournalJournal of Materials Research
Volume19
Issue number3
DOIs
Publication statusPublished - 2004

Fingerprint

calcium silicates
Calcium silicate
Prisms
Silicon nitride
silicon nitrides
prisms
Molecular dynamics
Ions
molecular dynamics
Crystals
ions
crystals
Bond length
crystal surfaces
Thick films
calcium silicate
silicon nitride
Atoms
Computer simulation
configurations

Keywords

  • Computer simulation
  • Glass
  • Grain boundaries

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics

Cite this

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title = "Atomistic structure of calcium silicate intergranular films between prism and Basal planes in silicon nitride: A molecular dynamics study",
abstract = "Molecular dynamics simulations of approximately 15 {\AA} thick intergranular films (IGFs) containing SiO2 and CaO in contact with two surface terminations of the prism (10̄ 10) and basal planes (0001) of Si3N4 were performed using a multibody interatomic potential. Samples with the same composition (1.5 mol{\%} CaO) and number of atoms but different crystal planes (i.e., the prism and basal planes of Si3N4) were studied. In both the prism and basal cases, the IGF in the final configuration is well-ordered in the interface region. A small number of N ions from the crystal moved into the IGF near the interface, and O ions moved into the N sites in the crystal, indicating the formation of a Si-O-N interface. In addition, Ca ions do not segregate to the IGF-crystal interface. The bonding characteristics of the O ions at the interface with neighbor Si ions are different in the prism and basal cases. Such difference may be explained by the difference in the two crystal Si3N4 surfaces. The Si-O bond length of the IGF has a range from 1.62 {\AA} to 1.64 {\AA}, consistent with recent experimental findings.",
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AB - Molecular dynamics simulations of approximately 15 Å thick intergranular films (IGFs) containing SiO2 and CaO in contact with two surface terminations of the prism (10̄ 10) and basal planes (0001) of Si3N4 were performed using a multibody interatomic potential. Samples with the same composition (1.5 mol% CaO) and number of atoms but different crystal planes (i.e., the prism and basal planes of Si3N4) were studied. In both the prism and basal cases, the IGF in the final configuration is well-ordered in the interface region. A small number of N ions from the crystal moved into the IGF near the interface, and O ions moved into the N sites in the crystal, indicating the formation of a Si-O-N interface. In addition, Ca ions do not segregate to the IGF-crystal interface. The bonding characteristics of the O ions at the interface with neighbor Si ions are different in the prism and basal cases. Such difference may be explained by the difference in the two crystal Si3N4 surfaces. The Si-O bond length of the IGF has a range from 1.62 Å to 1.64 Å, consistent with recent experimental findings.

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