We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.
REFERENCES
1.
M.
Hemmati
and C.
Angell
, Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences
(The Press Syndicate of the University of Cambridge
, 2000
), pp. 325
–339
.2.
M.
Bauchy
, B.
Guillot
, M.
Micoulaut
, and N.
Sator
, Chem. Geol.
346
, 47
(2013
).3.
J. C.
Mauro
, A. J.
Ellison
, and L. D.
Pye
, Int. J. Appl. Glass Sci.
4
, 64
–75
(2013
).4.
J. C.
Mauro
and M. M.
Smedskjaer
, Physica A
391
, 6121
(2012
).5.
M.
Benoit
, M.
Profeta
, F.
Mauri
, C. J.
Pickard
, and M. E.
Tuckerman
, J. Phys. Chem. B
109
, 6052
(2005
).6.
Z.
Wu
, C.
Romano
, A.
Marcelli
, A.
Mottana
, G.
Cibin
, G.
Della Ventura
, G.
Giuli
, P.
Courtial
, and D. B.
Dingwell
, Phys. Rev. B
60
, 9216
(1999
).7.
B. T.
Poe
, P. F.
McMillan
, B.
Coté
, D.
Massiot
, and J.-P.
Coutures
, J. Am. Ceram. Soc.
77
, 1832
–1838
(1994
).8.
J. F.
Stebbins
, S.
Kroeker
, S.
Keun Lee
, and T. J.
Kiczenski
, J. Non-Cryst. Solids
275
, 1
(2000
).9.
J. F.
Stebbins
and Z.
Xu
, Nature (London)
390
, 60
(1997
).10.
H.
Hosono
and Y.
Abe
, J. Am. Ceram. Soc.
70
, C
–38
C
–39
(1987
).11.
D. A.
Dutt
, P. L.
Higby
, and D. L.
Griscom
, J. Non-Cryst. Solids
130
, 41
(1991
).12.
13.
M.
Matsui
, Phys. Chem. Miner.
23
, 345
(1996
).14.
K. D.
Vargheese
, A.
Tandia
, and J. C.
Mauro
, J. Chem. Phys.
132
, 194501
(2010
).15.
A.
Tandia
, N. T.
Timofeev
, J. C.
Mauro
, and K. D.
Vargheese
, J. Non-Cryst. Solids
357
, 1780
(2011
).16.
M.
Bouhadja
, N.
Jakse
, and A.
Pasturel
, J. Chem. Phys.
138
, 224510
(2013
).17.
N.
Jakse
, M.
Bouhadja
, J.
Kozaily
, J. W. E.
Drewitt
, L.
Hennet
, D. R.
Neuville
, H. E.
Fischer
, V.
Cristiglio
, and A.
Pasturel
, Appl. Phys. Lett.
101
, 201903
(2012
).18.
J. M.
Delaye
, L.
Cormier
, D.
Ghaleb
, and G.
Calas
, J. Non-Cryst. Solids
293–295
, 290
(2001
).19.
L.
Cormier
, D.
Ghaleb
, D. R.
Neuville
, J.-M.
Delaye
, and G.
Calas
, J. Non-Cryst. Solids
332
, 255
(2003
).20.
P.
Ganster
, M.
Benoit
, W.
Kob
, and J.-M.
Delaye
, J. Chem. Phys.
120
, 10172
(2004
).21.
L.
Cormier
, D. R.
Neuville
, and G.
Calas
, J. Non-Cryst. Solids
274
, 110
(2000
).22.
S.
Plimpton
, J. Comput. Phys.
117
, 1
–19
(1995
).23.
N. P.
Bansal
and R. H.
Doremus
, Handbook of Glass Properties
(Academic Press
, New York
, 1986
).24.
C.
Huang
and E. C.
Behrman
, J. Non-Cryst. Solids
128
, 310
(1991
).25.
R. J.
Eagan
and J. C.
Swearekgen
, J. Am. Ceram. Soc.
61
, 27
–30
(1978
).26.
M.
Bauchy
and M.
Micoulaut
, J. Non-Cryst. Solids
357
, 2530
(2011
).27.
A. C.
Wright
, J. Non-Cryst. Solids
106
, 1
(1988
).28.
J.
Du
and L. R.
Corrales
, J. Non-Cryst. Solids
352
, 3255
(2006
).29.
V. F.
Sears
, Neutron News
3
, 26
(1992
).30.
M.
Bauchy
, J. Chem. Phys.
137
, 044510
(2012
).31.
M.
Micoulaut
and M.
Bauchy
, Phys. Status Solidi B
250
, 976
–982
(2013
).32.
M.
Bauchy
, M.
Micoulaut
, M.
Boero
, and C.
Massobrio
, Phys. Rev. Lett.
110
, 165501
(2013
).33.
A. C.
Wright
, J. Non-Cryst. Solids
159
, 264
(1993
).34.
G.
Calas
, G. E.
Brown
Jr., G. A.
Waychunas
, and J.
Petiau
, Phys. Chem. Miner.
15
, 19
(1987
).35.
P.
McMillan
, B.
Piriou
, and A.
Navrotsky
, Geochim. Cosmochim. Acta
46
, 2021
(1982
).36.
V.
Petkov
, S. J. L.
Billinge
, S. D.
Shastri
, and B.
Himmel
, Phys. Rev. Lett.
85
, 3436
(2000
).37.
V.
Petkov
, T.
Gerber
, and B.
Himmel
, Phys. Rev. B
58
, 11982
(1998
).38.
B.
Himmel
, J.
Weigelt
, T.
Gerber
, and M.
Nofz
, J. Non-Cryst. Solids
136
, 27
(1991
).39.
40.
R. F.
Pettifer
, R.
Dupree
, I.
Farnan
, and U.
Sternberg
, J. Non-Cryst. Solids
106
, 408
(1988
).41.
I.
Farnan
, P. J.
Grandinetti
, J. H.
Baltisberger
, J. F.
Stebbins
, U.
Werner
, M. A.
Eastman
, and A.
Pines
, Nature (London)
358
, 31
(1992
).42.
A.
Navrotsky
, K. L.
Geisinger
, P.
McMillan
, and G. V.
Gibbs
, Phys. Chem. Miner.
11
, 284
(1985
).43.
Y.
Xiao
and A. C.
Lasaga
, Geochim. Cosmochim. Acta
58
, 5379
(1994
).44.
X. L.
Yuan
and A.
Cormack
, J. Non-Cryst. Solids
319
, 31
(2003
).45.
M.
Bauchy
, M.
Micoulaut
, M.
Celino
, S.
Le Roux
, M.
Boero
, and C.
Massobrio
, Phys. Rev. B
84
, 054201
(2011
).46.
47.
M.
Bauchy
and M.
Micoulaut
, Phys. Rev. Lett.
110
, 095501
(2013
).48.
M.
Bauchy
and M.
Micoulaut
, Europhys. Lett.
104
, 56002
(2013
).49.
J.
Zhao
, P. H.
Gaskell
, L.
Cormier
, and S. M.
Bennington
, Physica B
241–243
, 906
(1997
).50.
N.
Zotov
, J. Non-Cryst. Solids
287
, 231
(2001
).51.
A.
Pedone
, G.
Malavasi
, A. N.
Cormack
, U.
Segre
, and M. C.
Menziani
, Chem. Mater.
19
, 3144
(2007
).52.
M.
Bauchy
and M.
Micoulaut
, Phys. Rev. B
83
, 184118
(2011
).53.
M.
Bauchy
and M.
Micoulaut
, J. Non-Cryst. Solids
377
, 34
(2013
).54.
M.
Bauchy
, J. Non-Cryst. Solids
377
, 39
(2013
).55.
M.
Micoulaut
, A.
Kachmar
, M.
Bauchy
, S.
Le Roux
, C.
Massobrio
, and M.
Boero
, Phys. Rev. B
88
, 054203
(2013
).56.
A. C. T.
van Duin
, S.
Dasgupta
, F.
Lorant
, and W. A.
Goddard
, J. Phys. Chem. A
105
, 9396
(2001
).57.
M.
Abdolhosseini Qomi
, M.
Bauchy
, R. J.-M.
Pellenq
, and F.-J.
Ulm
, in Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete: A Tribute to Zdenek P. Bazant, Proceedings of the Ninth International Conference on Creep, Shrinkage, and Durability Mechanics (CONCREEP-9), Cambridge, MA, 22–25 September 2013
(ASCE Publications
, 2013
).58.
M. J. A.
Qomi
, M.
Bauchy
, F.-J.
Ulm
, and R. J.-M.
Pellenq
, J. Chem. Phys.
140
, 054515
(2014
).59.
M.
Bauchy
, M. A.
Qomi
, R. J. M.
Pellenq
, and F. J.
Ulm
, Computational Modelling of Concrete Structures
(CRC Press
, 2014
), p. 169
.© 2014 AIP Publishing LLC.
2014
AIP Publishing LLC
You do not currently have access to this content.