Atomistic structure of sodium and calcium silicate intergranular films in alumina

David A. Litton, Steve Garofalini

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Sodium silicate intergranular films (IGF) in contact with the [0001] basal plane of α-alumina were studied using the molecular dynamics computer simulation technique. The results were compared to previous simulations of calcium silicate and sol-gel silica IGF's in contact with alumina. An ordered, cagelike structure was observed at the interface. Sodium ions segregated to the cages at the interfaces. Calcium and hydrogen ions were also observed to segregate to the cages in the previous simulations. The modifier ions were surrounded by more oxygen ions in the cages at the interface than in the bulk of the IGF. This explains the segregation of modifiers at the interface. Interface energy decreased as the sodium content of the IGF increased. Interface energy decreased faster as a function of Na2O content than as a function of CaO content. However, interface energy decreased slower as a function of Na+ content than as a function of Ca2+ content.

Original languageEnglish
Pages (from-to)1418-1429
Number of pages12
JournalJournal of Materials Research
Volume14
Issue number4
Publication statusPublished - Apr 1999

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calcium silicates
sodium silicates
Calcium silicate
Aluminum Oxide
Alumina
aluminum oxides
Sodium
Ions
Silica Gel
Sol-gels
Molecular dynamics
Protons
Oxygen
Calcium
Silicates
sodium
Silica
Computer simulation
ions
Hydrogen

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Atomistic structure of sodium and calcium silicate intergranular films in alumina. / Litton, David A.; Garofalini, Steve.

In: Journal of Materials Research, Vol. 14, No. 4, 04.1999, p. 1418-1429.

Research output: Contribution to journalArticle

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