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Progress in Earth and Planetary Science

Table 1 Calculations on H-bearing ringwoodite and wadsleyite

From: Hydrogen mobility in transition zone silicates

Defect

Mineral

H/O ratio

H2O wt%

Geometry

P (GPa)

T (K)

DH (10−9 m2/s)

log(σ) (S/m)

Mg < = > 2H

Rw

1/32

0.81

2 × 1 × 1 C

23.6

2000

0.569

0.03

1/16

1.63

2 × 2 × 2 P

25.0

2000

1.132

−1.12

1/16

1.63

2 × 1 × 1 C

24.7

2000

a

 

1/32

0.81

2 × 2 × 2 P

25.1

2000

a

1/32

0.81

2 × 2 × 2 P

25.1

2000

a

1/32

0.81

2 × 1 × 1 C

27.1

2500

8.215

1.09

1/16

1.63

2 × 1 × 1 C

26.8

2500

1.077

0.51

1/32

0.81

2 × 2 × 2 Pb

27.0

2500

8.215

1.09

1/32

0.81

2 × 2 × 2 Pb

27.0

2500

10.005

1.18

1/16

1.63

2 × 2 × 2 P

26.7

2500

43.727

2.12

Si <= > Mg + 2H

Rw

1/32

0.80

2 × 1 × 1 C

22.1

2000

0.217

−0.40

1/16

1.60

2 × 1 × 1 C

24.6

2000

0.796

0.47

1/32

0.80

2 × 1 × 1 C

30.3

2500

2.698

0.60

1/16

1.60

2 × 1 × 1 C

26.6

2500

5.448

1.20

Si < = > 4H

Rw

1/16

1.62

2 × 1 × 1 C

24.0

2000

0.077

−0.54

1/8

3.27

2 × 1 × 1 C

25.2

2000

0.027

−0.70

1/16

1.62

2 × 1 × 1 C

32.6

2500

0.263

−0.11

1/8

3.27

2 × 1 × 1 C

27.0

2500

0.263

0.20

Mg < = > 2H and

Si < = > Mg + 2H

Rw

1/16

1.62

2 × 2 × 2 P

28.0

2000

0.452

0.23

1/16

1.62

2 × 2 × 2 P

29.8

2500

0.74

0.35

Mg < = > 2H

Wd

1/16

1.63

1 × 1 × 1

21.5

1500

0.024

−0.94

1/16

1.63

1 × 1 × 1

5% strain

36.9

1500

0.003

−1.80

 

1/16

1.63

1 × 1 × 1

7% shear

21.6

1500

0.107

−0.29

 

1/16

1.63

1 × 1 × 1

11% shear

20.2

1500

0.617

0.47

 

1/16

1.63

1 × 1 × 1

21.8

2000

0.926

0.52

 

1/16

1.63

1 × 1 × 1

23.6

2500

88.43c

2.41

  1. Summary of all the simulations performed on ringwoodite (R) and wadsleyite (W). Temperatures (T) and pressures (P) are also indicated. The 2 × 1 × 1 C and 2 × 2 × 2 P geometries represents supercell of the respectively Conventional and Primitive unit cells of ringwoodite
  2. Rw ringwoodite structure, Wd wadsleyite structure
  3. aThere is no net diffusion observed during the duration of the simulation
  4. bThe two values are for two different simulations
  5. cWadsleyite at 2500 K is molten; the value is given here only as reference
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