Molecular dynamics study of amorphous titanium silicate

Allan B. Rosenthal, Steve Garofalini

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The molecular dynamics computer simulation was used to study the local structure of titanium in silica glass. The empirical potential function used in previous simulations of other glasses performed in our lab was extended to study titanium in silica. The results indicate that at low concentrations (2), titanium is mainly tetrahedral in bulk silica. At higher TiO2 concentrations, titanium coordination increases. Slower quench rates enhance these trends observed in the changes in titanium coordination. A cluster of overcoordinated species similar to rutile was found in TiO2: 9SiO2 and is discussed within the constraints of the MD experiment. Overall, the MD result are consistent with EXAFS data of bond lengths and coordination numbers of TiO2 in titanium silicate glasses.

Original languageEnglish
Pages (from-to)65-72
Number of pages8
JournalJournal of Non-Crystalline Solids
Volume107
Issue number1
DOIs
Publication statusPublished - Dec 2 1988

Fingerprint

Titanium
Silicates
Molecular dynamics
silicates
titanium
molecular dynamics
Silicon Dioxide
Glass
Silica
silicon dioxide
Bond length
Fused silica
glass
silica glass
coordination number
rutile
titanium silicide
low concentrations
computerized simulation
trends

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Molecular dynamics study of amorphous titanium silicate. / Rosenthal, Allan B.; Garofalini, Steve.

In: Journal of Non-Crystalline Solids, Vol. 107, No. 1, 02.12.1988, p. 65-72.

Research output: Contribution to journalArticle

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