Comparative ab initio study of lattice dynamics and thermodynamics of Fe2SiO4- and Mg2SiO4-spinels

J Phys Condens Matter. 2011 Mar 16;23(10):105401. doi: 10.1088/0953-8984/23/10/105401. Epub 2011 Feb 21.

Abstract

Lattice dynamics and thermodynamic properties of antiferromagnetic Fe(2)SiO(4)-spinel have been studied using density functional theory. Phonon dispersions are obtained for several hydrostatic pressures up to 20 GPa. They are used to calculate thermodynamic properties within the quasiharmonic approximation. Comparison with ab initio results obtained for Mg(2)SiO(4)-spinel is made in order to study the effect of the cation exchange on the dynamic and thermodynamic properties of (Mg, Fe)(2)SiO(4)-spinel. The obtained results have been compared with the available experimental data.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallization / methods
  • Ferrous Compounds / chemistry*
  • Microscopy, Atomic Force / methods
  • Molecular Dynamics Simulation*
  • Pressure
  • Silicates / chemistry*
  • Silicon Compounds / chemistry*
  • Thermodynamics*
  • Vibration

Substances

  • Ferrous Compounds
  • Silicates
  • Silicon Compounds
  • forsterite