Supplement 1
Table. Literature values for sodium halides tested for correlations in modeling of tensile strength
Value
NaF
NaCl
NaBr
NaI
Reference
Molecular weight (g/mol)
41.988
58.44
102.894
149.894
PubChem 4.9.2013
Anion radius (ppm)b.
119
167
182
206
Shannon, 1976
Distance between atoms, R (Å)
1.926
2.36
2.504
2.792
Batsanov, 2008
3.553
3.765
4.078
Pierrus and Sigalas, 1986
2.89
3.05
3.16
3.24
Sanditov et al., 2009
2.89
1.68
1.72
1.75
Sanditov et al., 2009
Melting point (ºC)
993
801
747
661
PubChem 4.9.2013
Boiling point (ºC)
1695
1413
1396
1304
PubChem 4.9.2013
15.9±1.6
6.2±0.6
2.1±0.,2
1.3±0.1
Pierrus and Sigalas, 1986
2.558
2.165
3.21
3.67
PubChem 4.9.2013
Shear modulus, G (10 Pa)
311
146
115
84
Sanditov et al., 2009
Bulk modulus, BT (GPa)
46.74
23.72
19.16
14.39
Pierrus and Sigalas, 1986
Young’s modulus, experimental
10.1
5.4
4.5
3.5
Mohazzabi et al., 1985
Elastic modulus, B0 (GPa)
48
25.3
20.9
16.5
Batsanov, 2008
BA (10-8 Pa)
485.3
250.5
201.5
160.3
Sanditov et al., 2009
Elastic constant, C11
0.9700
0.4947
0.3970
0.3007
CRC, 2013
Elastic constant, C12
0.2380
0.1288
0.1001
0.0912
CRC, 2013
Elastic constant, C44
0.2822
0.1287
0.0998
0.0733
CRC, 2013
1.76
1.09
0.94
0.76
CRC, 2013
0.626
0.216
0.129
0.101
Clerc and Ledbetter,
Compression work, Wc (kJ/mol)
8.76
21.73
27.99
38.47
Batsanov, 2005
Compression energy, Ec (kJ/mol)
8.76
20.35
24.16
28.67
Batsanov, 2005
Molecular properties
Cube root of average atom volume, δ (Å) 2.923
Dimension of energy
localization region, Df
Average dimension of energy
localization region, Df
Thermal properties
Observed thermal conductivity, λobs
(Wm-1 K-1)
Mechanical properties
True density (g/cm3)
-8
Adiabatic compression modulus,
Force constant for bond stretching, f
(N/cm)
Experimental mechanical hardness,
Hexp (GPa)
1998
Thermodynamic properties
Activation energy, Ea (kJ/mol)
763
640
580
502
Batsanov, 2005
Bond potential energy, E (kJ/mol)
519
412
367
304
Batsanov, 2008
Debye temperature, θx (K)
445
286
220
187
Pierrus and Sigalas, 1986
Grüneisen constant, q
1.22
1.4
1.75
1.77
Pierrus and Sigalas, 1986
0.99
6.14
9.19
12.26
PubChem 4.9.2013
(10-6 cm3 mol-1)
-15.6
-30.2
-41
-57
CRC, 2013
Dipole moment, µ/D
8.156
9.00117
9.1183
9.236
CRC, 2013
Electron affinity (eV)
0.520
0.727
0.788
0.865
CRC, 2013
Function of sound velocity, A
0.61
0.59
0.55
0.57
Sanditov et al., 2009
Index of refraction
1.336
1.5442
1.6412
1.7745
PubChem 4.9.2013
Dielectric constant, ε
5.08
5.9
6.44
7.28
CRC, 2013
Other properties
Solubility in water (mol/L)a.
Magnetic susceptibility, Xm
a. Units modified.
b. Radius of sodium ion is 116 pm
REFERENCES
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Batsanov SS. Dependence of energies on the bond lengths in molecules and crystals. J. Struct. Chem.
2008;49,296-303.
Clerc DG, Ledbetter HM. Mechanical hardness: A Semiempirical theory based on screened
electrostatics and elastic shear. J. Phys. Chem. Solids 1998;59,1071-1095.
Haynes WM, editor. CRC Handbook of chemistry and physics. 94th. ed. Online: CRC Press; 2013.
Mohazzabi P, Okeke BO, Ikewuonu IP. Young’s modulus of alkali halides from interionic potential
energy functions. J. Mater. Sci. Lett. 1985;4,341-343.
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(MD). 2013.
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5235. Accessed 4 Sep 2013.
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http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=253881. Accessed 4 Sep 2013.
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(MD). 2013.
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5238. Accessed 4 Sep 2013.
Pierrus J, Sigalas I. Thermophysical properties of the sodium halides under pressure. J. Phys C: Solid
St. Phys 1986;19,1465-1470.
Sanditov DS, Mashanov AA, Darmaev MV, Sanditov BD, Mantatov VV. Grüneisen parameter and
elastic constants of crystals and vitreous bodies. Russ. Phys. J. 2009;52,221-230.
Shannon RD. Revised effective ionic radii and systematic studies of interatomic distances in halides
and chalcogenides. Acta cryst. A 1976;32,751-767.