Table. 2 A summary of Fe2+-O coordination numbers obtained from our MD simulations on FeO using various published pair potentials, compared to our EPSR model with the lowest value of Fe3+/ΣFe.

From: Redox-structure dependence of molten iron oxides

Material

EPSR, experimental data or our Classical MD with pair potential source cited

T (K)

nFe2 + O

Cut-off distance (Å)-average of three criteria

Atom number density (atoms Å−3)29

Mass density (g cm−3)

FeOx melt (5.0% Fe3+)

EPSR

1960

4.24

2.83

0.0756

4.511

FeOx melt (10% Fe3+)

EPSR with Waseda XRD10

1673

4.59

2.88

0.0773

4.582

CaFeSi2O6 glass

Rossano EXAFS44

RT

3.90

2.6

–

–

FeO melt

Teter42

2000

5.15

3.06

0.0743

4.434

FeO melt

Rossano44

2100

4.52

2.97

0.0733

4.374

FeO melt

Pedone43

2000

5.29

3.04

0.0786

4.690

FeO melt

Guillot (fayalite)27

2000

4.79

2.99

0.0730

4.356

FeO melt

Guillot27

2000

4.25

3.10

0.0552

3.292

FeO melt

Seo28

2000

3.87

2.96

0.0618

3.688

FeO melt

Belashchenko45

2400

4.6

3.02

0.0692

4.129

  1. The cut-off distances were determined as the average of three criteria, i.e. the first minimum in gij(r), the first minimum in r2gij(r) and a fixed cut-off value. The fixed cut-off distances were determined by the mean values of several MD simulations performed using various potentials. MD simulation temperatures are either 2000 K (closest T step to the highest experimentally measured T), or else are the lowest liquid temperature simulated prior to the onset of crystallization.
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