Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar

A. Miyake, K. Kawamura, M. Kitamura

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations of the thermodynamic properties of Al/Si-ordered plagioclase were performed for two different cyrstallographic configurations: a solid solution structure and a lamellar structure. MD-simulated plagioclase feldspar solid solution has three space groups-C1, I1, and P1-at 300 K, and two space groups-C1 and I1-at higher temperatures. In addition, the MD-simulated, composition-dependent I1-C1 and P1-I1 phase transitions are non-first order. However, the temperature-dependent I1-C1 phase transition is not observed for any plagioclase composition. The calculated excess enthalpy and excess Gibbs free energy of the MD-simulated solid solution structure are convex upward, and for a given plagioclase composition the excess Gibbs free energy of the MD-simulated lamellar structure is smaller than that of the MD-simulated solid solution structure. These results indicate that a lamellar structure (created by phase separation) consisting of fully ordered albite and anorthite is more stable than the solid solution structure, which consists of randomly distributed clusters of both phases. Therefore, when plagioclase feldspar is heated for a long period of time at a low temperature, phase separation between pure albite and pure anorthite can be expected if equilibrium is achieved.

Original languageEnglish
Pages (from-to)1159-1163
Number of pages5
JournalAmerican Mineralogist
Volume85
Issue number9
Publication statusPublished - 2000
Externally publishedYes

Fingerprint

plagioclase
solid solution
Molecular dynamics
feldspar
Solid solutions
molecular dynamics
solid solutions
Lamellar structures
Computer simulation
Gibbs free energy
anorthite
simulation
phase transition
albite
Phase separation
Phase transitions
Chemical analysis
thermodynamic property
enthalpy
Temperature

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Geophysics

Cite this

Miyake, A., Kawamura, K., & Kitamura, M. (2000). Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar. American Mineralogist, 85(9), 1159-1163.

Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar. / Miyake, A.; Kawamura, K.; Kitamura, M.

In: American Mineralogist, Vol. 85, No. 9, 2000, p. 1159-1163.

Research output: Contribution to journalArticle

Miyake, A, Kawamura, K & Kitamura, M 2000, 'Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar', American Mineralogist, vol. 85, no. 9, pp. 1159-1163.
Miyake A, Kawamura K, Kitamura M. Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar. American Mineralogist. 2000;85(9):1159-1163.
Miyake, A. ; Kawamura, K. ; Kitamura, M. / Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar. In: American Mineralogist. 2000 ; Vol. 85, No. 9. pp. 1159-1163.
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