Molecular dynamics simulation of MgSiO3-Al2O3 perovskite

Tadashi Akamatsu, Ikumi Kamioka, Atsuhiro Kimura, Katsuyuki Kawamura

Research output: Contribution to journalArticle

Abstract

The molecular dynamics method was applied to aluminous perovskite solid solution in the system MgSiO3-Al2O3. The two-body interatomic potential model CMAS94 (Matsui, 1994) was used for this purpose. The solid solution crystals (Mg1-xAlx)(Alx,Si1-x)O3 (0≤x≤1) accommodating Al3+ ions without the production of vacant site were realized by the following two methods: (1) To replace Mg2+ and Si4+ ions with 2Al3+ ions at random disregarding the arrangement of Mg2+ and Si4+ in the crystal (Random substitution). (2) To replace a pair of (Mg2++Si4+) with 2Al3+ ions at the adjacent sites, so as to satisfy the local charge balance. Although the latter solid solution model gives slightly lower values of enthalpy, both models show virtually the same energetic and structural characteristics. Under atmospheric condition, both the unit-cell parameter c and the cell volume increase remarkably with the increase in the Al2O3 content. At around 40-60 GPa, however, the volume is almost insensitive to the Al2O3 content. Al2O3-containing perovskite is more compressible than aluminum-free perovskite. It is consistent with the results of recent high-pressure in-situ X-ray studies below 15 GPa. This compositional effect on compressibility becomes much smaller with increase in pressure. A positive excess enthalpy for the MgSiO3-Al2O3 binary system is observed.

Original languageEnglish
Pages (from-to)13-19
Number of pages7
JournalJournal of Mineralogical and Petrological Sciences
Volume97
Issue number1
Publication statusPublished - 2002
Externally publishedYes

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perovskite
solid solution
molecular dynamics
solid solutions
ion
enthalpy
simulation
ions
crystal
meteorology
compressibility
cells
crystals
substitution
energetics
aluminum
substitutes
x rays
method

ASJC Scopus subject areas

  • Geophysics
  • Geology

Cite this

Akamatsu, T., Kamioka, I., Kimura, A., & Kawamura, K. (2002). Molecular dynamics simulation of MgSiO3-Al2O3 perovskite. Journal of Mineralogical and Petrological Sciences, 97(1), 13-19.

Molecular dynamics simulation of MgSiO3-Al2O3 perovskite. / Akamatsu, Tadashi; Kamioka, Ikumi; Kimura, Atsuhiro; Kawamura, Katsuyuki.

In: Journal of Mineralogical and Petrological Sciences, Vol. 97, No. 1, 2002, p. 13-19.

Research output: Contribution to journalArticle

Akamatsu, T, Kamioka, I, Kimura, A & Kawamura, K 2002, 'Molecular dynamics simulation of MgSiO3-Al2O3 perovskite', Journal of Mineralogical and Petrological Sciences, vol. 97, no. 1, pp. 13-19.
Akamatsu, Tadashi ; Kamioka, Ikumi ; Kimura, Atsuhiro ; Kawamura, Katsuyuki. / Molecular dynamics simulation of MgSiO3-Al2O3 perovskite. In: Journal of Mineralogical and Petrological Sciences. 2002 ; Vol. 97, No. 1. pp. 13-19.
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