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Physics and Chemistry of Minerals

, Volume 23, Issue 6, pp 345–353 | Cite as

Molecular dynamics study of the structures and bulk moduli of crystals in the system CaO-MgO-Al2O3-SiO2

  • Masanori Matsui
Original Paper

Abstract

Molecular dynamics (MD) simulations have been used to calculate the structures and bulk moduli of crystals in the system CaO-MgO-Al2O3-SiO2 (CMAS) using an interatomic potential model (CMAS94), which is composed of pairwise additive Coulomb, van der Waals, and repulsive interactions. The crystals studied, total of 27, include oxides, Mg meta- and ortho-silicates, Al garnets, and various Ca or Al bearing silicates, with the coordination number of cations ranging 6 to 12 for Ca, 4 to 12 for Mg, 4 to 6 for Al, and 4 and 6 for Si. In spite of the simplicity of the CMAS94 potential and the diversity of the structural types treated, MD simulations are quite satisfactory in reproducing well the observed structural data, including the crystal symmetries, lattice parameters, and average and individual nearest neighbour Ca-O, Mg-O, Al-O, and Si-O distances. In addition MD simulated bulk moduli of crystals in the CMAS system compare well with the observed values.

Keywords

Silicate Molecular Dynamic Molecular Dynamic Simulation Coordination Number Structural Type 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1996

Authors and Affiliations

  • Masanori Matsui
    • 1
  1. 1.Department of Earth and Planetary Sciences, Faculty of ScienceKyushu UniversityFukuokaJapan

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