A transferable interatomic potential for crystalline phases in the system MgO-SiO2

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23 Scopus citations

Abstract

A central interatomic potential model is presented for compounds in the binary system MgO-SiO2. The potential, of a simple form which consists of a Coulombic term, a Born repulsive term, and a Van der Walls term for oxygen-oxygen interactions, is designed to predict the properties of magnesium silicates containing Si in octahedral and tetrahedral coordination. This is achieved by fitting simultaneously to forsterite and MgSiO3 ilmenite crystal structure data, and fixing the partial ionic charges using elastic data for forsterite. The potential is found to transfer successfully to γ-Mg2SiO4 and MgSiO3 perovskite. The potential results in local structural errors around the bridging oxygen ions in clinoenstatite and β-Mg2SiO4. The predicted structure for MgSiO3 garnet is similar to the experimentally measured structure of the MnSiO3 analogue. Calculated elastic constants average to K=2.41 Mbar and μ=1.44 Mbar for the bulk and shear moduli of MgSiO3 perovskite, and K=1.87 Mbar and μ=1.10 Mbar for the bulk and shear moduli of MgSiO3 garnet.

Original languageEnglish (US)
Pages (from-to)588-596
Number of pages9
JournalPhysics and Chemistry of Minerals
Volume15
Issue number6
DOIs
StatePublished - Aug 1 1988
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Geochemistry and Petrology

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