Table 6 Qn species distribution and network connectivity (NC) for silicon and aluminium in the SAN, SANK and SAK glasses simulated with the different interatomic potentials (PMMCS, Teter, SHIK,GS and CS).

From: Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment

%

  

PMMCS

Teter

SHIK

GS

CS

SAN

Qn Si

1

0.05 (0.10)

0.24 (0.12)

0.17 (0.09)

0.65 (0.16)

0.04 (0.08)

2

3.95 (0.52)

4.80 (0.47)

3.30 (0.16)

5.64 (0.19)

2.20 (0.58)

3

37.33 (1.08)

34.91 (1.55)

29.29 (0.43)

32.42 (1.42)

41.56 (0.82)

4

58.65 (0.57)

60.05 (1.00)

67.22 (0.61)

61.27 (1.27)

56.04 (0.27)

NC

3.545

3.548

3.635

3.543

3.533

 

Qn Al

1

  

0.24 (0.16)

  

2

0.02 (0.01)

0.19 (0.17)

2.84 (0.98)

0.25 (0.32)

 

3

4.61 (0.83)

7.81 (1.53)

27.44 (2.66)

9.84 (1.45)

0.53 (0.41)

4

95.09 (0.89)

91.92 (1.35)

69.35 (2.63)

89.67 (1.65)

99.48 (0.41)

NC

3.942

3.915

3.656

3.887

3.995

SANK

Qn Si

1

0.12 (0.09)

0.29 (0.13)

0.10 (0.01)

1.63 (0.37)

0.01 (0.01)

2

5.03 (0.39)

4.55 (0.23)

3.61 (0.32)

7.68 (1.06)

2.31 (0.45)

3

34.47 (1.05)

35.31 (0.65)

28.95 (0.88)

25.49 (1.00)

41.55 (1.03)

4

60.36 (0.69)

59.84 (0.50)

67.31 (0.62)

64.95 (0.69)

56.07 (0.57)

NC

3.550

3.547

3.634

3.532

3.536

Qn Al

1

  

0.08 (0.16)

  

2

0.01 (0.00)

0.02 (0.03)

2.22 (0.58)

0.72 (0.64)

 

3

6.29 (0.66)

5.42 (1.03)

28.09 (1.84)

10.66 (1.97)

0.56 (0.73)

4

93.48 (0.77)

94.43 (1.07)

69.37 (1.93)

87.59 (2.87)

99.44 (0.73)

NC

3.928

3.940

3.662

3.838

3.994

SAK

Qn Si

1

0.18 (0.12)

0.24 (0.10)

0.07 (0.09)

2.60 (0.21)

0.00 (0.00)

2

5.47 (0.50)

5.08 (0.58)

2.73 (0.66)

9.07 (1.00)

2.54 (0.40)

3

33.96 (0.94)

34.16 (1.01)

31.01 (0.76)

21.97 (0.73)

40.90 (0.79)

4

60.40 (0.53)

60.51 (0.43)

66.19 (0.33)

65.59 (1.08)

56.45 (0.39)

NC

3.546

3.549

3.633

3.490

3.536

Qn Al

1

  

0.16 (0.18)

  

2

0.07 (0.10)

0.17 (0.17)

2.53 (1.12)

1.52 (0.31)

 

3

6.50 (1.19)

7.82 (1.05)

28.19 (1.09)

10.77 (1.27)

0.91 (0.27)

4

93.33 (1.19)

92.00 (0.89)

69.25 (2.01)

86.07 (1.04)

99.09 (0.27)

NC

3.930

3.918

3.666

3.798

3.991

  1. Standard deviations are reported in parenthesis.