Calculation of metastable immiscibility region in the Al2O3-SiO2 system using molecular dynamics simulation

Takahiro Takei, Yoshikazu Kameshima, Atsuo Yasumori, Kiyoshi Okada

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The metastable immiscibility region in the Al2O3-SiO2 system was calculated by conventional thermodynamic equations using thermodynamic parameters obtained from molecular dynamics simulation. The calculated miscibility gap has a consolute temperature of around 1500 °C at the critical composition of about 20 mol% Al2O3 and spreads more widely towards the Al2O3-rich composition side than the SiO2-rich side. The calculated miscibility gap in this study showed a fair agreement with that reported by Ban et al. [T. Ban, S. Hayashi, A. Yasumori, and K. Okada, J. Mater. Res. 11, 1421 (1996)] calculated by a regular solution model, but the present calculated region is somewhat narrower in the Al2O3-rich composition side than that reported by Ban et al.

Original languageEnglish
Pages (from-to)186-193
Number of pages8
JournalJournal of Materials Research
Volume15
Issue number1
Publication statusPublished - Jan 2000
Externally publishedYes

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Molecular dynamics
miscibility gap
solubility
Solubility
molecular dynamics
Computer simulation
Chemical analysis
Thermodynamics
thermodynamics
simulation
Temperature
temperature

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Calculation of metastable immiscibility region in the Al2O3-SiO2 system using molecular dynamics simulation. / Takei, Takahiro; Kameshima, Yoshikazu; Yasumori, Atsuo; Okada, Kiyoshi.

In: Journal of Materials Research, Vol. 15, No. 1, 01.2000, p. 186-193.

Research output: Contribution to journalArticle

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