Table. 1 Parameters used for the Lennard-Jones reference potential in the EPSR simulations taken from the literature40 for Fe3+ and O2−, and modified for Fe2+.

From: Redox-structure dependence of molten iron oxides

 

Coulomb charges (e)

ε (kJ/mole)

σ (Å)

Fe3+

+1.5

0.15

1.7

Fe2+

+1.0

0.15

1.65

O2−

−1.0

0.1625

3.6

  1. We note that X-ray diffraction cannot readily distinguish between Fe2+ and Fe3+ and the Fe2+ parameters have not been widely tested in the literature.
Back to article page