Compositional effects on the transport and thermodynamic properties of MgO-SiO2 mixtures using molecular dynamics

Details Compositional effects on the transport and thermodynamic properties of MgO-SiO2 mixtures using molecular dynamics Compositional effects on the transport and thermodynamic properties of MgO-SiO2 mixtures using molecular dynamics

May 1993

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1993pepi...77..189w&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 77, Issue 3-4, p. 189-203.

Physics

1

Scientific paper

We have carried out equilibrium molecular dynamics simulations of MgO-SiO2 mixtures with compositions continuously ranging from 20 to 80 mol.% MgO using Born-Mayer-type pairwise interaction potentials. Enthalpies of mixing, self-diffusion and mutual diffusion coefficients, shear viscosities, radial distribution functions and infrared absorption spectra were calculated. Self-diffusion coefficients determined at various pressures and temperatures ranging from 3500 to 5000 K increase significantly with greater amounts of MgO. The compositional increase of the mutual diffusion coefficient is less pronounced. The calculated compositional dependence of shear viscosity differs significantly from that expected from Stokes-Einstein or Eyring relationships. Computed radial distribution functions, velocity autocorrelation functions, and infrared absorption spectra allow for the monitoring of changes in melt structure with varying composition.

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