Direct Calculation of the Physical Properties of Sodium Borosilicate Glass

from its Chemical Composition Using the Concept of Structural Units

Hiroyuki Inoue,

Atsunobu Masuno,
,
Yasuhiro Watanabe,

Keiichi Suzuki,

and Toru Iseda

Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku Tokyo 153-8505, Japan

New Glass Forum, 3-21-16 Hyakunin-cho, Shinjyuku-ku Tokyo 169-0073, Japan

The physical properties of sodium borosilicate glasses were
calculated directly from their chemical compositions in the
whole glass-forming region. These properties included molar
volume, refractive index, thermal expansion coecient, elastic
moduli, and glass transition temperature. The physical property
values corresponding to the structural unit were estimated and
then the calculation was carried out by accumulating the
physical property values depending on the chemical composition
of the glass. In the case of sodium borosilicate glass, the struc-
tural units are BO
3/2
, BO
4/2
Na, BO
2/2
ONa, BO
1/2
O
2
Na
2
,
SiO
4/2
, SiO
3/2
ONa, SiO
2/2
O
2
Na
2
, and SiO
1/2
O
3
Na
3
. To
conduct the calculation, the structural units physical property
values were estimated by analyzing experimental data
extracted from the database of glass properties, INTER-
GLAD. The calculated values were similar to the experimental
data in the whole glass-forming region. Furthermore, the calcu-
lation method provided, quantitatively, the structural units
contributions to the glass physical properties. This study dem-
onstrates that using the concept of structural units to calculate
the physical properties of sodium borosilicate glass is a simple
and powerful predictive tool.
I. Introduction
F
OR over a hundred years, many attempts have been made
to calculate physical properties of glass directly from its
chemical composition. Several well-known methods can be
found in a monograph by Volf published in 1988.
1
The
simplest method uses the following rst-order mixture model:
P

i
b
i
x
i
; (1)
where P is the property of the glass, x
i
is the mole fraction
of the ith component, and b
i
is the coecient of the rst-
order blending term involving x
i
. The value of b
i
is estimated
from a data set using least-squares regression, which can be
satised within a narrow compositional range.
The following second-order mixture model is used when
the interactions between the chemical components in the
glass are considered:
P

i
b
i
x
i

j
b
ij
x
i
x
j
(2)
where b
ij
is the coecient of the second-order blending term
involving x
i
and x
j
. This model can be used to estimate
physical properties for a wider compositional range than the
rst-order model. Nevertheless, it is possible to reproduce
experimental data from the chemical composition of glass
with the rst-order mixture model
1
by setting a structural
unit in the glass as the component in Eq. (1).
2
Structural
units are local structures with various atomic arrangements,
including next-nearest-neighbor atoms. The structural units
can be determined through a variety of methods, such as a
thermodynamics approach,
36
hypothetical chemical equilib-
ria between structural groups,
711
or structural analyses by
NMR.
1217
For example, the structural units in Na
2
OB
2
O
3
binary glass system are BO
3/2
(BO
3
triangle without nonbrid-
ging oxygen), BO
4/2
Na (BO
4
tetrahedron and one Na
+
),
BO
2/2
ONa (BO
3
triangle with one nonbridging oxygen and
one Na
+
), BO
1/2
O
2
Na
2
(BO
3
triangle with two nonbridging
oxygens and two Na
+
). For Na
2
OSiO
2
binary glass system,
SiO
4/2
(Q
4
: SiO
4
tetrahedron without nonbridging oxygen),
SiO
3/2
ONa (Q
3
: SiO
4
tetrahedron with one nonbridging oxy-
gen and one Na
+
), SiO
2/2
O
2
Na
2
(Q
2
: SiO
4
tetrahedron with
two nonbridging oxygens and two Na
+
) and SiO
1/2
O
3
Na
3
(Q
1
: SiO
4
tetrahedron with three nonbridging oxygens and
three Na
+
) are well-known structural units. Budhwani and
Feller
2
built the relationship between a structural units
chemical composition and proportions based on structural
studies by NMR analysis for Na
2
OB
2
O
3
SiO
2
systems.
18,19
They showed that the model could predict densities.
By using
17
O 3QMAS NMR analysis, it is possible to dis-
tinguish the cations which have bonds with the oxygen atom,
such as SiO
[4]
B, SiO
[3]
B,
[4]
BO
[3]
B and
[3]
BO
[3]
B.
20
The parentheses indicate the oxygen coordination number
around Si or B atom. Furthermore, the number of the B or
Si atoms around tetrahedral B atoms has been distin-
guished.
21
Therefore, if one can incorporate the additional
structural information into the model, the atomic arrange-
ment can be described in more detail. Furthermore, a topo-
logical constraint
22,23
and molecular dynamics simulation
24
have provided the models, which have predicted values of
several physical properties well. Therefore, in the near future
it will be possible to describe rm linkage between the atomic
arrangement and the physical properties of the glass.
In this study, we extended the rst-order mixture model
using the concept of structural units to calculate various
physical properties of a Na
2
OB
2
O
3
SiO
2
system. These
properties included molar volume, refractive index, thermal
expansion coecient, elastic moduli, and glass transition
temperature. We estimated the physical property values of
each structural unit, which were expressed as coecient b
i
in
Eq. (1), by using experimental data extracted from the data-
base of glass properties, INTERGLAD.
25
We evaluated the
validity of the method by comparing the calculated physical
properties to experimental data.
II. Calculation Method
The calculations are based on the structural units of Na
2
O
B
2
O
3
and Na
2
OSiO
2
binary glass systems, which are
T. Rouxelcontributing editor
Manuscript No. 29733. Received May 13, 2011; approved October 18, 2011.

Author to whom correspondence should be addressed. e-mail: masuno@iis.

u-tokyo.ac.jp
211
J. Am. Ceram. Soc., 95 [1] 211216 (2012)
DOI: 10.1111/j.1551-2916.2011.04964.x
2011 The American Ceramic Society
J
ournal
assumed to be similar to those in a Na
2
OB
2
O
3
SiO
2
system.
The proportions of the structural units, BO
3/2
, BO
4/2
Na,
BO
2/2
ONa, BO
1/2
O
2
Na
2
, SiO
4/2
(Q
4
), SiO
3/2
ONa (Q
3
),
SiO
2/2
O
2
Na
2
(Q
2
), and SiO
1/2
O
3
Na
3
(Q
1
), are estimated from
the glass composition by using Budhwani and Fellers
method.
2
They used the borate species proportions of
K = [SiO
2
]/[B
2
O
3
] and R = [Na
2
O]/[B
2
O
3
] to classify four
glass-forming regions as shown in Fig. 1. Region I:
0 < R < R
max
= 0.5 + 0.0625 K. Region II: R
max
< R < R
1
=
0.5 + 0.25 K. Region III: R
1
< R < R
2
= 1.5 + 0.75 K.
Region IV: R
2
< R < R
3
= 2 + K. For each region, the mole
fraction x
i
of the structural unit, such as f(BO
3/2
), f(BO
4/
2
Na), f(BO
2/2
ONa), and f(BO
1/2
O
2
Na
2
) and the number of
nonbridging oxygen per SiO
4
tetrahedron f(Si
NBO
) can be
calculated. The equations for each calculation are summa-
rized in Table I. In the Na
2
OSiO
2
binary glass system,
f(Si
NBO
) is equal to the ratio of the concentrations of Na and
Si ions, [Na]/[Si]. The proportions of Q species, Q
4
, Q
3
, Q
2
,
and Q
1
, in the Na
2
OSiO
2
binary system can be obtained for
the values of f(Si
NBO
) based on the NMR analysis.
26
Here, it
is assumed that the proportion of Q species at f(Si
NBO
) in
the Na
2
OB
2
O
3
SiO
2
system is equal to the Q species in the
binary system. Maximum position of the distribution of Q
3
units on the basis of this method was located at 0.8 bigger in
R than that reported by means of
29
Si MAS NMR.
27
The experimental values of the physical properties for var-
ious glass compositions all over the glass-forming region
were extracted from the INTERGLAD. These properties
included density (g/cm
3
), molar volume V
m
(cm
3
/mol),
thermal expansion coecient a (K
1
), refractive index n
D
,
mean dispersion n
F
n
C
, Youngs modulus E (GPa), Shear
modulus G (GPa), Bulk modulus K (GPa), Poissons ratio c,
and glass transition temperature T
g
(K). The molar volume
V
m
and Youngs modulus E were measured at room temper-
ature. The thermal expansion coecient a was measured in
the range from 20C to 300C and the glass transition tem-
perature T
g
was obtained by means of thermal expansion.
The structural units coecients, b
i
s, were determined by
means of multiple regression analysis. To evaluate the analy-
sis validity, we estimated the coecient of determination
(R
2
), absolute (DP) and relative (dP) root mean square dis-
crepancy (RMSD), and t-ratio (t
i
) as follows:
R
2
1

j
y
j
f
j
_ _
2

j
y
j
y
_ _
2
(3)
DP
1
N

j
y
j
f
j
_ _
2
_ _
1=2
(4)
dP
1
N

j
y
j
f
j
1
_ _
2
_ _
1=2
(5)
t
i

b
i

j
y
j
f
j

2
_ _
_
N2
_ _
_
1
_
j
x
i
x
2
_ _ _ _
(6)
where N is the number of experimental data points, y and f
are the properties experimental and calculated values,
respectively, and x
i
is the mole fraction of the ith structural
unit in a units composition. The average of a variable is
expressed by a horizontal bar over the variable. In general, a
t-value with an absolute value !2 is considered to be signi-
cant, with a statistical condence level of approximately
95%.
III. Results and Discussion
Figure 2 shows the mole fractions of Na
2
OB
2
O
3
SiO
2
sys-
tems structural units at K = 1 where [SiO
2
] equals [B
2
O
3
].
The structural units mole fractions were determined as a + b +
c = 1 in the composition of a Na
2
Ob B
2
O
3
c SiO
2
. The struc-
tural units can be classied into borate-related [Fig. 2(a)] and
silicate-related [Fig. 2(b)]. According to Budhwani and Feller,
2
in Region I (0 < R < 0.5 + 0.0625 K) where the Na
2
O content
is <22 mol% at K = 1, all of the Na
2
O works to convert BO
3/2
units into BO
4/2
Na units. Entering Region II from Region I,
where the Na
2
O content exceeds 22 mol% at K = 1, the
BO
4/2
Na units begin to decrease. In Region III (0.5 +
0.25 K < R < 1.5 + 0.75 K), the Na
2
O content exceeds 27 mol
% at K = 1, and the BO
4/2
Na units are converted to BO
2/2
ONa
and BO
1/2
O
2
Na
2
units. On the other hand, in the case of sili-
cate-related structural units, all SiO
4
tetrahedra are Q
4
units in
the silica network in Region I. In Region II, Q
4
units are con-
verted to Q
3
units, and the Q
2
unit increases with an increase
in Na
2
O content.
The structural units coecients, b
i
s, were estimated from
the mole fractions of structural units and from the experimental
data of several physical properties through multiple regression
Fig. 1. Four divided regions in the phase diagram of the Na
2
O
3

B
2
O
3
SiO
2
glass system. I: 0 < R < R
max
= 0.5 + 0.0625 K. II:
R
max
< R < R
1
= 0.5 + 0.25 K. III: R
1
< R < R
2
= 1.5 + 0.75 K. IV:
R
2
< R < R
3
= 2 + K. K = [SiO
2
]/[B
2
O
3
] and R = [Na
2
O]/[B
2
O
3
].
Table I. Mole Fractions of the Structural Units and the Number of Nonbridging Oxygen per SiO
4
Tetrahedron. K = [SiO
2
]/[B
2
O
3
] and R = [Na
2
O]/[B
2
O
3
]
f(BO
3/2
) f(BO
4/2
Na) f(BO
2/2
Na) f(BO
1/2
Na) f(Si
NBO
)
I 1 R R 0 0 0
II 1 R
max
R
max
0 0
2 RRmax
K
III 1 0:125K 0:75
R
2K
_ _
8 K
1
12

R
2412K
_ _
RR1 20:25K
63K
RR1 20:25K
42K

2
3
KR
84K

K
16
_ _
952
RR
1
2K

24
IV 0 8 K
1
12

R
2412K
_ _
4
3

K
6
_ _
1
R
2K
_ _
0:5
K
16
_ _

RR2 20:25K
2K

2
3
KR
84K

K
16
_ _
952
RR
1
2K

24
212 Journal of the American Ceramic SocietyInoue et al. Vol. 95, No. 1
analysis. Table II lists the number of experimental data
points, the coecients of determination, and absolute and
relative RMSD of the calculated properties for the experi-
mental data in INTERGLAD. Although there is variation in
the number of data points between these properties, there are
enough to estimate b
i
s. The coecients of determination R
2
for molar volume V
m
, refractive index n
D
, mean dispersion
n
F
n
C
, thermal expansion coecient a, shear modulus G,
and bulk modulus K were higher than 0.9. Furthermore, the
relative RMSDs of n
D
and n
F
n
C
were <1%. Though the
relative RMSDs dP of the thermal expansion coecient a
and Youngs modulus E were 7.6% and 7.7%, respectively,
those of other properties varied from 1.9% to 6.1%. Priven
et al. calculated the physical properties of oxide glass and
their relative RMSDs of the density, thermal expansion coef-
cient, and refractive index were 4.0%, 14.8%, and 1.0%,
respectively.
10
In their paper, the relative RMSD of elastic
moduli varied from 12% to 18% and the absolute RMSDs
of characteristic temperatures of the glass ranged from 32 to
45 K. According to Priven
10
, the physical properties values
of the glass hardly changed, depending on B
2
O
3
content. Our
relative RMSDs values were superior to those reported by
Priven, because our calculation was specic to the Na
2
O
B
2
O
3
SiO
2
system. Therefore, our calculation method repro-
duces the physical properties more precisely.
Figure 3 compares the experimental data and the calcu-
lated ones for (a) mean dispersion n
F
n
C
. The coecient
of determination R
2
for n
F
n
C
was the highest among nine
properties. Therefore, the calculated and experimental values
are almost the same.
Table III lists the estimated coecients b
i
s for various
properties; coecients with t-values <2 are in parentheses,
and all other coecients are statistically signicant at
approximately the 95% condence level. As shown, the coef-
cients absolute values for the BO
2/2
ONa, BO
1/2
O
2
Na
2
, Q
2
and Q
1
units are considerably large, except for molar vol-
ume. Considering that the mole fractions of these structural
units averaged all over the regions were just more than 0.01,
the coecient values did not aect the estimation of physical
properties, although t-values were >2.
To investigate the calculation validity, we focus on compo-
sition dependence of density , Youngs modulus E, and
glass transition temperature T
g
, among nine properties. The
Na
2
O content dependence is clearly seen under the condition
of [SiO
2
] = [B
2
O
3
]. Thus, the value of K is set as 1.0. As the
molar volume of the BO
3/2
unit was 19.2 cm
3
/mol and its
molecular weight was 34.81 g/mol, the density of the BO
3/2
Fig. 2. Composition dependence of the mole fraction of (a) borate-related and (b) silicate-related units when [B
2
O
3
] is equal to [SiO
2
] in the
Na
2
O
3
B
2
O
3
SiO
2
glass system. Vertical dotted lines are the boundaries between Regions I, II, III, and IV.
Table II. Numbers of Samples N, Coecient of Determination (R
2
), Absolute (DP) and Relative (dP) Root Mean Square
Discrepancy (RMSD), and Remarks Column for Various Materials Properties
N R
2
DP dP (%)
Molar volume, V
m
(cm
3
/mol) 556 0.957 0.54 1.9 RT
Refractive index, n
D
137 0.951 3.56 9 10
3
0.24
Mean dispersion, n
F
n
C
206 0.980 6.35 9 10
5
0.81
Thermal expansion coecient, a (10
7
K
1
) 204 0.976 4.1 7.6 20300 (C)
Youngs modulus, E (GPa) 296 0.875 4.6 7.7 RT
Shear modulus, G (GPa) 114 0.952 1.1 4.3
Bulk modulus, K (GPa) 96 0.938 1.8 5.1
Poissons ratio, c 37 0.718 1.38 9 10
2
6.1
Glass transition temperature, T
g
(K) 309 0.890 24.3 3.2 by thermal expansion
Fig. 3. The experimental data versus the calculated data of mean
dispersion n
F
n
C
.
January 2012 Calculation of the Physical Properties of Sodium Borosilicate Glass 213
unit was estimated to be 1.81 g/cm
3
. In the same way, the
densities of BO
4/2
Na, BO
2/2
ONa, BO
1/2
O
2
Na
2
, Q
4
, Q
3
, Q
2
,
were estimated to be 3.13, 2.27, 2.32, 2.28, 2.59, and 2.49 g/
cm
3
, respectively.
Figure 4(a) shows the calculated density of K = 1.0. In
Region I, the mole fractions of BO
3/2
and Q
4
units
decreased and the mole fraction of the BO
4/2
Na unit
increased, as shown in Fig. 2. Due to the large value of the
density of the BO
4/2
Na unit, the density of the glass
increased with the increase of the BO
4/2
Na unit in Region I.
In Region II, the mole fraction of BO
4/2
Na unit began to
decrease and the mole fraction of Q
3
unit began to increase.
As the density of Q
3
was estimated to be smaller than that
of the BO
4/2
Na unit, density increased gradually. In Region
III, the BO
3
unit and the BO
4/2
Na units decreased rapidly
and the mole fractions of Q
2
, BO
2/2
ONa and BO
1/2
O
2/2
Na
2
units increased. These values of the density of the structural
units were similar to those of the average of BO
3
and
BO
4/2
Na units. Therefore, the change in density was small.
Figure 4(a) also shows the experimental data around
K = 1.0 0.5. As the coecients were determined by multi-
ple regression analysis using all the experimental data, our
estimated densities at K = 1 are similar to the experimental
data reported by Budhwani and Feller
2
, even though the
compositional dependence was complicated and exhibited
nonlinearity. It is acceptable and understandable that the
calculation method to accumulate molar volume of each
structural unit was successfully conducted because the glass
structure can be considered as an ensemble of structural
units.
In the case of Youngs modulus E, the coecient b
i
of
BO
3
was as small as 0.7 GPa. The coecients b
i
s of BO
4/2
Na,
BO
2/2
ONa, BO
1/2
O
2/2
Na
2
, Q
4
, and Q
3
were 117, 609, 300,
64.7, and 88.2 GPa, respectively.
Figure 4(b) shows that in Region I, the calculated E
increased with an increase of Na
2
O content due to the large
value of the coecient of BO
4/2
Na. In Region III, E
decreased due to the rapid decreases of the BO
3
and BO
4/
2
Na units and a gradual increase of the Q
3
unit. Similar to
density, the calculated value of Youngs modulus are similar
to the experimental values, even though the Na
2
O content
dependence of E was complicated.
These results shown in Fig. 4(b) present that the calcula-
tion method using the structural units is an eective way to
trace the complicated change. The same complicated behav-
ior was seen not only in compositional dependence of T
g
,
but also in the refractive index, and shear modulus. The cal-
culated values of these properties are also similar to the
experimental values. By analyzing the compositional depen-
dence of the physical properties, the quantitative distribution
of the physical value of the structural units to the physical
properties of the glass can be investigated.
Finally, we show all the calculated data for density ,
Youngs modulus E, and glass transition temperature T
g
in
the ternary phase diagram. The following are some common
features in Fig. 5.
1. The minimum values are located at the B
2
O
3
rich area
in Region I.
2. The isolines are linear and parallel to each other in
Region I, indicating that the decrease of [B
2
O
3
] has a
linear eect on physical properties, regardless of
whether SiO
2
or Na
2
O is substituted for B
2
O
3
.
3. The other minimum point is in the Na
2
O rich region.
4. The maximum values are in the middle of the ternary
system. In the case of Youngs modulus and glass tran-
sition temperature, there is lack of experimental data
in the Na
2
O rich region and the calculation predicted
that the maxima would be in Region II. In the case of
the density, however, the tendency of the composi-
tional dependence on density to be dierent is
observed, because density is obtained from molar
weight divided by molar volume.
As our calculation method is based on multiple regression
analysis, the precision of the calculation, that is, the values of
the coecient of determination R
2
and the RMSDs, is
strongly aected by deviations in the experimental values.
The experimental values in the database vary by dierent
measurements and under dierent conditions. In the region
of phase separation, there are sometimes two values for one
Table III. The Coecient b
is
of the Structural Units for Various Materials Properties
BO
3/2
BO
4/2
Na BO
2/2
ONa BO
1/2
O
2
Na
2
Q
4
Q
3
Q
2
Q
1
Molar volume, V
m
(cm
3
/mol) 19.2 21.0 29.0 41.7 26.3 35.2 50.3 20.8
Refractive index, n
D
0.6961 1.636 2.098 1.739 1.471 2.238 5.545 104.1
Mean dispersion, n
F
n
C
3.348 9.546 16.03 8.188 7.069 12.81 73.63 20.63
Thermal expansion coecient, a (10
7
K
1
) 22.3 169 747 141 25.0 138 4070 145 000
Youngs modulus, E (GPa) (0.70) 117 609 300 64.7 88.2 1430 64 400
Shear modulus, G (GPa) 4.24 50.0 164 95.2 26.4 30.0 559 23 900
Bulk modulus, K (GPa) (0.57) 81.2 (73.9) 307 32.8 78.8 34.3 220 000
Poissons ratio, c 0.154 0.203 1.48 4.22 0.221 0.355 3.90 52.3
Glass transition temperature, T
g
(K) 224 950 2100 522 818 1230 (82.7) 40 500
Fig. 4. Composition dependence of the experimental data of K = 1 0.5 and the calculated data of K = 1. (a) density, (b) Youngs modulus,
and (c) glass transition temperature. The circles indicate the experimental data and the lines indicate calculated data.
214 Journal of the American Ceramic SocietyInoue et al. Vol. 95, No. 1
chemical component. Here, the glass transition temperature is
the example. As a measurement method of the thermal
expansion was selected, the higher T
g
was excluded in the
region of the phase separation. The coecient values of struc-
tural units were evaluated from the experimental data except
the higher T
g
. It seemed to be the reason that the temperature
coecient of Q
4
unit was 818 and 412 K lower than that of
Q
3
unit. It will be easy to understand that the value obtained
from the multiple regression analysis and the value of R
2
and
RMSD are changed, when changing the search condition of
the data base. Another important factor on the precision of
the data is the distribution of the composition of the mea-
sured glass, which has an inuence on the coecient of deter-
mination. As there were few points of the physical properties
on the Na
2
O-rich side in the Na
2
OB
2
O
3
SiO
2
system, the
reliability of the coecient of the structural units such as
BO
2/2
ONa, BO
1/2
O
2/2
Na
2
, Q
2
and Q
1
units is relatively low.
From this point of view, it is necessary to measure highly reli-
able physical properties of Na
2
O rich glass and record them
in the database.
26,28
Nevertheless, we found that if the struc-
tural units of the system can be modeled well, in which the
coordination number of cations changes and the physical
properties shows nonlinearity to the chemical composition, it
will be possible to estimate the physical properties to within
about 5% of relative RMSD. As a further support, structural
studies, such as thermodynamics or molecular dynamics sim-
ulation, are eective ways to verify the calculation method.
In the near future, the model, which can be applied to various
multi-component glass, will be constructed.
IV. Conclusion
A method to directly calculate physical properties using
structural units of glass was applied to a Na
2
OB
2
O
3
SiO
2
ternary glass system and its validity was investigated. The
structural units used in the calculation are classied into
BO
3/2
, BO
4/2
Na, BO
2/2
ONa, BO
1/2
O
2
Na
2
, SiO
4/2
, SiO
3/2
ONa,
SiO
2/2
O
2
Na
2
, SiO
1/2
O
3
Na
3
units, on the basis on the struc-
tural study using Budhwani and Fellers NMR analysis.
Many properties, including density, refractive index, mean
dispersion, thermal expansion coecient, Youngs modulus,
Shear modulus, Bulk modulus, Poissons ratio, and glass
transition temperature of glass were calculated directly from
the chemical composition of the glass. Less than 10% of rela-
tive root mean square deviation of the calculated values was
obtained for experimental data extracted from INTER-
GLAD. It was found that even the simplest model was a use-
ful and powerful way to predict the physical properties of
the sodium borosilicate glass.
Acknowledgments
This work was performed as a project for Research and Development to Pro-
mote the Creation and Utilization of Intellectual Infrastructures of New
Energy and Industrial Technology Development Organization in Japan
(NEDO) from 2005 to 2007.
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216 Journal of the American Ceramic SocietyInoue et al. Vol. 95, No. 1