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High-temperature ab initio calculations on FeSi and NiSi at conditions relevant to small planetary cores.

E T H WannL VočadloI G Wood
Published in: Physics and chemistry of minerals (2017)
The Fe-Ni-Si system is potentially a very important component of terrestrial planetary cores. However, at present, even the behaviour of the FeSi and NiSi end members is poorly understood, especially at low to moderate pressures-the data for FeSi are contradictory and NiSi has been little studied. For FeSi, there is general agreement that there is a phase transition from the ε-FeSi to the CsCl structure with increasing pressure, but, in experiments, there is disagreement as to the position and slope of the phase boundary and the range of coexistence of the two phases. In this paper we have used ab initio lattice dynamics calculations to determine the phase boundary between the ε-FeSi and CsCl structures as a function of pressure and temperature in both FeSi and NiSi. For FeSi, we find that the transition pressure at zero Kelvin is ~11 GPa and that the boundary between the ε-FeSi and CsCl phases varies little with temperature, having a slight negative Clapeyron slope, going from ~11 GPa at 300 K to ~3 GPa at 2000 K. For NiSi, there is much greater variation of the transition pressure with temperature, with a much shallower negative Clapeyron slope, going from ~156 GPa at 300 K to ~94 GPa at 2000 K.
Keyphrases
  • high temperature
  • density functional theory
  • molecular dynamics simulations
  • molecular dynamics
  • high intensity